data_27075 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27075 _Entry.Title ; 1H and 15N Chemical Shift Assignments for phosphorylated S129 alpha-synuclein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-04-18 _Entry.Accession_date 2017-04-18 _Entry.Last_release_date 2017-04-18 _Entry.Original_release_date 2017-04-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 Farah 'El Turk' . . . . 27075 2 Erwin 'De Genst' . . . . 27075 3 Tim Guilliams . . . . 27075 4 Bruno Fauvet . . . . 27075 5 Mirva Hejjaoui . . . . 27075 6 Michele Vendruscolo . . . . 27075 7 Hilal Lashuel . A. . . 27075 8 Christopher Dobson . M. . . 27075 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 27075 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27075 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 126 27075 '1H chemical shifts' 126 27075 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 . . 2018-07-20 2017-04-18 update BMRB 'update entry citation' 27075 1 . . 2018-05-22 2017-04-18 original author 'original release' 27075 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27074 'wild-type alpha-synuclein' 27075 BMRB 27076 'Y133F/Y136F mutant alpha-synuclein' 27075 BMRB 27077 'phosphorylated Y125 Y133F/Y136F mutant alpha-synuclein' 27075 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27075 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29603451 _Citation.Full_citation . _Citation.Title ; Exploring the role of post-translational modifications in regulating alpha-synuclein interactions by studying the effects of phosphorylation on nanobody binding ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein science : a publication of the Protein Society' _Citation.Journal_volume 27 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1469-896X _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 1262 _Citation.Page_last 1274 _Citation.Year 2018 _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 Farah 'El Turk' F. . . . 27075 1 2 Erwin 'De Genst' E. . . . 27075 1 3 Tim Guilliams T. . . . 27075 1 4 Bruno Fauvet B. . . . 27075 1 5 Mirva Hejjaoui M. . . . 27075 1 6 Justin 'Di Trani' J. . . . 27075 1 7 Anass Chiki A. . . . 27075 1 8 Anthony Mittermaier A. . . . 27075 1 9 Michele Vendruscolo M. . . . 27075 1 10 Hilal Lashuel H. A. . . 27075 1 11 Christopher Dobson C. M. . . 27075 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 27075 _Assembly.ID 1 _Assembly.Name 'pS129 alpha-synuclein' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'pS129 alpha-synuclein' 1 $pS129_alpha-synuclein A . yes 'intrinsically disordered' no no . . . 27075 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_pS129_alpha-synuclein _Entity.Sf_category entity _Entity.Sf_framecode pS129_alpha-synuclein _Entity.Entry_ID 27075 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name pS129_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 KTKQGVAEAAGKTKEGVLYV GSKTKEGVVHGVATVAEKTK EQVTNVGGAVVTGVTAVAQK TVEGAGSIAAATGFVKKDQL GKNEEGAPQEGILEDMPVDP DNEAYEMPXEEGYQDYEPEA ; _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 . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14704 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'S129 is phosphorylated' _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 . MET . 27075 1 2 . ASP . 27075 1 3 . VAL . 27075 1 4 . PHE . 27075 1 5 . MET . 27075 1 6 . LYS . 27075 1 7 . GLY . 27075 1 8 . LEU . 27075 1 9 . SER . 27075 1 10 . LYS . 27075 1 11 . ALA . 27075 1 12 . LYS . 27075 1 13 . GLU . 27075 1 14 . GLY . 27075 1 15 . VAL . 27075 1 16 . VAL . 27075 1 17 . ALA . 27075 1 18 . ALA . 27075 1 19 . ALA . 27075 1 20 . GLU . 27075 1 21 . LYS . 27075 1 22 . THR . 27075 1 23 . LYS . 27075 1 24 . GLN . 27075 1 25 . GLY . 27075 1 26 . VAL . 27075 1 27 . ALA . 27075 1 28 . GLU . 27075 1 29 . ALA . 27075 1 30 . ALA . 27075 1 31 . GLY . 27075 1 32 . LYS . 27075 1 33 . THR . 27075 1 34 . LYS . 27075 1 35 . GLU . 27075 1 36 . GLY . 27075 1 37 . VAL . 27075 1 38 . LEU . 27075 1 39 . TYR . 27075 1 40 . VAL . 27075 1 41 . GLY . 27075 1 42 . SER . 27075 1 43 . LYS . 27075 1 44 . THR . 27075 1 45 . LYS . 27075 1 46 . GLU . 27075 1 47 . GLY . 27075 1 48 . VAL . 27075 1 49 . VAL . 27075 1 50 . HIS . 27075 1 51 . GLY . 27075 1 52 . VAL . 27075 1 53 . ALA . 27075 1 54 . THR . 27075 1 55 . VAL . 27075 1 56 . ALA . 27075 1 57 . GLU . 27075 1 58 . LYS . 27075 1 59 . THR . 27075 1 60 . LYS . 27075 1 61 . GLU . 27075 1 62 . GLN . 27075 1 63 . VAL . 27075 1 64 . THR . 27075 1 65 . ASN . 27075 1 66 . VAL . 27075 1 67 . GLY . 27075 1 68 . GLY . 27075 1 69 . ALA . 27075 1 70 . VAL . 27075 1 71 . VAL . 27075 1 72 . THR . 27075 1 73 . GLY . 27075 1 74 . VAL . 27075 1 75 . THR . 27075 1 76 . ALA . 27075 1 77 . VAL . 27075 1 78 . ALA . 27075 1 79 . GLN . 27075 1 80 . LYS . 27075 1 81 . THR . 27075 1 82 . VAL . 27075 1 83 . GLU . 27075 1 84 . GLY . 27075 1 85 . ALA . 27075 1 86 . GLY . 27075 1 87 . SER . 27075 1 88 . ILE . 27075 1 89 . ALA . 27075 1 90 . ALA . 27075 1 91 . ALA . 27075 1 92 . THR . 27075 1 93 . GLY . 27075 1 94 . PHE . 27075 1 95 . VAL . 27075 1 96 . LYS . 27075 1 97 . LYS . 27075 1 98 . ASP . 27075 1 99 . GLN . 27075 1 100 . LEU . 27075 1 101 . GLY . 27075 1 102 . LYS . 27075 1 103 . ASN . 27075 1 104 . GLU . 27075 1 105 . GLU . 27075 1 106 . GLY . 27075 1 107 . ALA . 27075 1 108 . PRO . 27075 1 109 . GLN . 27075 1 110 . GLU . 27075 1 111 . GLY . 27075 1 112 . ILE . 27075 1 113 . LEU . 27075 1 114 . GLU . 27075 1 115 . ASP . 27075 1 116 . MET . 27075 1 117 . PRO . 27075 1 118 . VAL . 27075 1 119 . ASP . 27075 1 120 . PRO . 27075 1 121 . ASP . 27075 1 122 . ASN . 27075 1 123 . GLU . 27075 1 124 . ALA . 27075 1 125 . TYR . 27075 1 126 . GLU . 27075 1 127 . MET . 27075 1 128 . PRO . 27075 1 129 . SEP . 27075 1 130 . GLU . 27075 1 131 . GLU . 27075 1 132 . GLY . 27075 1 133 . TYR . 27075 1 134 . GLN . 27075 1 135 . ASP . 27075 1 136 . TYR . 27075 1 137 . GLU . 27075 1 138 . PRO . 27075 1 139 . GLU . 27075 1 140 . ALA . 27075 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 27075 1 . ASP 2 2 27075 1 . VAL 3 3 27075 1 . PHE 4 4 27075 1 . MET 5 5 27075 1 . LYS 6 6 27075 1 . GLY 7 7 27075 1 . LEU 8 8 27075 1 . SER 9 9 27075 1 . LYS 10 10 27075 1 . ALA 11 11 27075 1 . LYS 12 12 27075 1 . GLU 13 13 27075 1 . GLY 14 14 27075 1 . VAL 15 15 27075 1 . VAL 16 16 27075 1 . ALA 17 17 27075 1 . ALA 18 18 27075 1 . ALA 19 19 27075 1 . GLU 20 20 27075 1 . LYS 21 21 27075 1 . THR 22 22 27075 1 . LYS 23 23 27075 1 . GLN 24 24 27075 1 . GLY 25 25 27075 1 . VAL 26 26 27075 1 . ALA 27 27 27075 1 . GLU 28 28 27075 1 . ALA 29 29 27075 1 . ALA 30 30 27075 1 . GLY 31 31 27075 1 . LYS 32 32 27075 1 . THR 33 33 27075 1 . LYS 34 34 27075 1 . GLU 35 35 27075 1 . GLY 36 36 27075 1 . VAL 37 37 27075 1 . LEU 38 38 27075 1 . TYR 39 39 27075 1 . VAL 40 40 27075 1 . GLY 41 41 27075 1 . SER 42 42 27075 1 . LYS 43 43 27075 1 . THR 44 44 27075 1 . LYS 45 45 27075 1 . GLU 46 46 27075 1 . GLY 47 47 27075 1 . VAL 48 48 27075 1 . VAL 49 49 27075 1 . HIS 50 50 27075 1 . GLY 51 51 27075 1 . VAL 52 52 27075 1 . ALA 53 53 27075 1 . THR 54 54 27075 1 . VAL 55 55 27075 1 . ALA 56 56 27075 1 . GLU 57 57 27075 1 . LYS 58 58 27075 1 . THR 59 59 27075 1 . LYS 60 60 27075 1 . GLU 61 61 27075 1 . GLN 62 62 27075 1 . VAL 63 63 27075 1 . THR 64 64 27075 1 . ASN 65 65 27075 1 . VAL 66 66 27075 1 . GLY 67 67 27075 1 . GLY 68 68 27075 1 . ALA 69 69 27075 1 . VAL 70 70 27075 1 . VAL 71 71 27075 1 . THR 72 72 27075 1 . GLY 73 73 27075 1 . VAL 74 74 27075 1 . THR 75 75 27075 1 . ALA 76 76 27075 1 . VAL 77 77 27075 1 . ALA 78 78 27075 1 . GLN 79 79 27075 1 . LYS 80 80 27075 1 . THR 81 81 27075 1 . VAL 82 82 27075 1 . GLU 83 83 27075 1 . GLY 84 84 27075 1 . ALA 85 85 27075 1 . GLY 86 86 27075 1 . SER 87 87 27075 1 . ILE 88 88 27075 1 . ALA 89 89 27075 1 . ALA 90 90 27075 1 . ALA 91 91 27075 1 . THR 92 92 27075 1 . GLY 93 93 27075 1 . PHE 94 94 27075 1 . VAL 95 95 27075 1 . LYS 96 96 27075 1 . LYS 97 97 27075 1 . ASP 98 98 27075 1 . GLN 99 99 27075 1 . LEU 100 100 27075 1 . GLY 101 101 27075 1 . LYS 102 102 27075 1 . ASN 103 103 27075 1 . GLU 104 104 27075 1 . GLU 105 105 27075 1 . GLY 106 106 27075 1 . ALA 107 107 27075 1 . PRO 108 108 27075 1 . GLN 109 109 27075 1 . GLU 110 110 27075 1 . GLY 111 111 27075 1 . ILE 112 112 27075 1 . LEU 113 113 27075 1 . GLU 114 114 27075 1 . ASP 115 115 27075 1 . MET 116 116 27075 1 . PRO 117 117 27075 1 . VAL 118 118 27075 1 . ASP 119 119 27075 1 . PRO 120 120 27075 1 . ASP 121 121 27075 1 . ASN 122 122 27075 1 . GLU 123 123 27075 1 . ALA 124 124 27075 1 . TYR 125 125 27075 1 . GLU 126 126 27075 1 . MET 127 127 27075 1 . PRO 128 128 27075 1 . SEP 129 129 27075 1 . GLU 130 130 27075 1 . GLU 131 131 27075 1 . GLY 132 132 27075 1 . TYR 133 133 27075 1 . GLN 134 134 27075 1 . ASP 135 135 27075 1 . TYR 136 136 27075 1 . GLU 137 137 27075 1 . PRO 138 138 27075 1 . GLU 139 139 27075 1 . ALA 140 140 27075 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 27075 _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 $pS129_alpha-synuclein . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 27075 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 27075 _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 $pS129_alpha-synuclein . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET . . . 27075 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 27075 _Chem_comp.ID SEP _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOSERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SEP _Chem_comp.PDB_code SEP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code SEP _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 11 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID SER _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms PHOSPHONOSERINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 N O6 P' _Chem_comp.Formula_weight 185.072 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BX6 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BZQFBWGGLXLEPQ-REOHCLBHSA-N InChIKey InChI 1.03 27075 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 27075 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27075 SEP InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 InChI InChI 1.03 27075 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 27075 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 27075 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 27075 SEP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-3-phosphonooxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27075 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 27075 SEP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 27075 SEP CA CA CA CA . C . . S 0 . . . 1 no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 27075 SEP CB CB CB CB . C . . N 0 . . . 1 no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 27075 SEP OG OG OG OG . O . . N 0 . . . 1 no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 27075 SEP C C C C . C . . N 0 . . . 1 no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 27075 SEP O O O O . O . . N 0 . . . 1 no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 27075 SEP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 27075 SEP P P P P . P . . N 0 . . . 1 no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 27075 SEP O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 27075 SEP O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 27075 SEP O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 27075 SEP H H H H . H . . N 0 . . . 1 no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 27075 SEP H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 27075 SEP HA HA HA HA . H . . N 0 . . . 1 no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 27075 SEP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 27075 SEP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 27075 SEP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 27075 SEP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 27075 SEP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 27075 SEP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 27075 SEP 2 . SING N H no N 2 . 27075 SEP 3 . SING N H2 no N 3 . 27075 SEP 4 . SING CA CB no N 4 . 27075 SEP 5 . SING CA C no N 5 . 27075 SEP 6 . SING CA HA no N 6 . 27075 SEP 7 . SING CB OG no N 7 . 27075 SEP 8 . SING CB HB2 no N 8 . 27075 SEP 9 . SING CB HB3 no N 9 . 27075 SEP 10 . SING OG P no N 10 . 27075 SEP 11 . DOUB C O no N 11 . 27075 SEP 12 . SING C OXT no N 12 . 27075 SEP 13 . SING OXT HXT no N 13 . 27075 SEP 14 . DOUB P O1P no N 14 . 27075 SEP 15 . SING P O2P no N 15 . 27075 SEP 16 . SING P O3P no N 16 . 27075 SEP 17 . SING O2P HOP2 no N 17 . 27075 SEP 18 . SING O3P HOP3 no N 18 . 27075 SEP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27075 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; Phosphorylated S129 alpha-synuclein 25 mM tris, 100 mM NaCl 25 uM DSS ; _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 'pS129 alpha-synuclein' '[U-100% 13C; U-100% 15N]' . . 1 $pS129_alpha-synuclein . . 100 . . uM . . . . 27075 1 2 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 27075 1 3 tris 'natural abundance' . . . . . . 25 . . mM . . . . 27075 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 27075 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; 25 mM tris, 100 mM NaCl pH 7.40 25 uM DSS ; 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' 123 . mM 27075 1 pH 7.40 0.02 pH 27075 1 pressure 1 . atm 27075 1 temperature 273 . K 27075 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27075 _Software.ID 1 _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, Zhengrong and Bax' . . 27075 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27075 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27075 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27075 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27075 2 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 27075 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details ; Varian INOVA 800 MHz. 4 channels. Probe used was 13C-enhanced HCN cold probe with Z gradients. ; _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 27075 _NMR_spectrometer_list.ID 1 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 Varian INOVA . 800 ; Varian INOVA 800 MHz. 4 channels. Probe used was 13C-enhanced HCN cold probe with Z gradients. ; . . 27075 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 27075 _Experiment_list.ID 1 _Experiment_list.Details . 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 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27075 1 stop_ 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 27075 _Chem_shift_reference.ID 1 _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 DSS 'methyl protons' . . . . ppm 4.931 internal indirect 1 . . . . . 27075 1 N 15 DSS 'methyl protons' . . . . ppm 118.56 internal indirect 0.101329118 . . . . . 27075 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 27075 _Assigned_chem_shift_list.ID 1 _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 $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' . . . 27075 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 $NMRPipe . . 27075 1 2 $SPARKY . . 27075 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 8.293 . . . . . . . . 3 V H . 27075 1 2 . 1 1 3 3 VAL N N 15 120.465 . . . . . . . . 3 V N . 27075 1 3 . 1 1 4 4 PHE H H 1 8.400 . . . . . . . . 4 F H . 27075 1 4 . 1 1 4 4 PHE N N 15 123.608 . . . . . . . . 4 F N . 27075 1 5 . 1 1 5 5 MET H H 1 8.274 . . . . . . . . 5 M H . 27075 1 6 . 1 1 5 5 MET N N 15 122.390 . . . . . . . . 5 M N . 27075 1 7 . 1 1 6 6 LYS H H 1 8.334 . . . . . . . . 6 K H . 27075 1 8 . 1 1 6 6 LYS N N 15 122.704 . . . . . . . . 6 K N . 27075 1 9 . 1 1 7 7 GLY H H 1 8.471 . . . . . . . . 7 G H . 27075 1 10 . 1 1 7 7 GLY N N 15 109.952 . . . . . . . . 7 G N . 27075 1 11 . 1 1 8 8 LEU H H 1 8.116 . . . . . . . . 8 L H . 27075 1 12 . 1 1 8 8 LEU N N 15 121.631 . . . . . . . . 8 L N . 27075 1 13 . 1 1 9 9 SER H H 1 8.381 . . . . . . . . 9 S H . 27075 1 14 . 1 1 9 9 SER N N 15 116.826 . . . . . . . . 9 S N . 27075 1 15 . 1 1 10 10 LYS H H 1 8.428 . . . . . . . . 10 K H . 27075 1 16 . 1 1 10 10 LYS N N 15 123.780 . . . . . . . . 10 K N . 27075 1 17 . 1 1 11 11 ALA H H 1 8.367 . . . . . . . . 11 A H . 27075 1 18 . 1 1 11 11 ALA N N 15 125.492 . . . . . . . . 11 A N . 27075 1 19 . 1 1 12 12 LYS H H 1 8.405 . . . . . . . . 12 K H . 27075 1 20 . 1 1 12 12 LYS N N 15 121.043 . . . . . . . . 12 K N . 27075 1 21 . 1 1 13 13 GLU H H 1 8.506 . . . . . . . . 13 E H . 27075 1 22 . 1 1 13 13 GLU N N 15 122.310 . . . . . . . . 13 E N . 27075 1 23 . 1 1 14 14 GLY H H 1 8.526 . . . . . . . . 14 G H . 27075 1 24 . 1 1 14 14 GLY N N 15 110.225 . . . . . . . . 14 G N . 27075 1 25 . 1 1 15 15 VAL H H 1 8.044 . . . . . . . . 15 V H . 27075 1 26 . 1 1 15 15 VAL N N 15 120.309 . . . . . . . . 15 V N . 27075 1 27 . 1 1 17 17 ALA H H 1 8.519 . . . . . . . . 17 A H . 27075 1 28 . 1 1 17 17 ALA N N 15 128.622 . . . . . . . . 17 A N . 27075 1 29 . 1 1 18 18 ALA H H 1 8.384 . . . . . . . . 18 A H . 27075 1 30 . 1 1 18 18 ALA N N 15 123.825 . . . . . . . . 18 A N . 27075 1 31 . 1 1 19 19 ALA H H 1 8.344 . . . . . . . . 19 A H . 27075 1 32 . 1 1 19 19 ALA N N 15 123.244 . . . . . . . . 19 A N . 27075 1 33 . 1 1 20 20 GLU H H 1 8.396 . . . . . . . . 20 E H . 27075 1 34 . 1 1 20 20 GLU N N 15 120.278 . . . . . . . . 20 E N . 27075 1 35 . 1 1 21 21 LYS H H 1 8.403 . . . . . . . . 21 K H . 27075 1 36 . 1 1 21 21 LYS N N 15 122.456 . . . . . . . . 21 K N . 27075 1 37 . 1 1 22 22 THR H H 1 8.204 . . . . . . . . 22 T H . 27075 1 38 . 1 1 22 22 THR N N 15 115.501 . . . . . . . . 22 T N . 27075 1 39 . 1 1 23 23 LYS H H 1 8.417 . . . . . . . . 23 K H . 27075 1 40 . 1 1 23 23 LYS N N 15 123.922 . . . . . . . . 23 K N . 27075 1 41 . 1 1 24 24 GLN H H 1 8.497 . . . . . . . . 24 Q H . 27075 1 42 . 1 1 24 24 GLN N N 15 121.917 . . . . . . . . 24 Q N . 27075 1 43 . 1 1 25 25 GLY H H 1 8.546 . . . . . . . . 25 G H . 27075 1 44 . 1 1 25 25 GLY N N 15 110.654 . . . . . . . . 25 G N . 27075 1 45 . 1 1 26 26 VAL H H 1 8.081 . . . . . . . . 26 V H . 27075 1 46 . 1 1 26 26 VAL N N 15 119.945 . . . . . . . . 26 V N . 27075 1 47 . 1 1 27 27 ALA H H 1 8.486 . . . . . . . . 27 A H . 27075 1 48 . 1 1 27 27 ALA N N 15 127.506 . . . . . . . . 27 A N . 27075 1 49 . 1 1 28 28 GLU H H 1 8.468 . . . . . . . . 28 E H . 27075 1 50 . 1 1 28 28 GLU N N 15 120.708 . . . . . . . . 28 E N . 27075 1 51 . 1 1 29 29 ALA H H 1 8.365 . . . . . . . . 29 A H . 27075 1 52 . 1 1 29 29 ALA N N 15 125.046 . . . . . . . . 29 A N . 27075 1 53 . 1 1 30 30 ALA H H 1 8.300 . . . . . . . . 30 A H . 27075 1 54 . 1 1 30 30 ALA N N 15 123.147 . . . . . . . . 30 A N . 27075 1 55 . 1 1 31 31 GLY H H 1 8.372 . . . . . . . . 31 G H . 27075 1 56 . 1 1 31 31 GLY N N 15 107.874 . . . . . . . . 31 G N . 27075 1 57 . 1 1 32 32 LYS H H 1 8.166 . . . . . . . . 32 K H . 27075 1 58 . 1 1 32 32 LYS N N 15 120.792 . . . . . . . . 32 K N . 27075 1 59 . 1 1 33 33 THR H H 1 8.298 . . . . . . . . 33 T H . 27075 1 60 . 1 1 33 33 THR N N 15 115.796 . . . . . . . . 33 T N . 27075 1 61 . 1 1 34 34 LYS H H 1 8.547 . . . . . . . . 34 K H . 27075 1 62 . 1 1 34 34 LYS N N 15 124.024 . . . . . . . . 34 K N . 27075 1 63 . 1 1 36 36 GLY H H 1 8.496 . . . . . . . . 36 G H . 27075 1 64 . 1 1 36 36 GLY N N 15 110.109 . . . . . . . . 36 G N . 27075 1 65 . 1 1 37 37 VAL H H 1 7.973 . . . . . . . . 37 V H . 27075 1 66 . 1 1 37 37 VAL N N 15 119.714 . . . . . . . . 37 V N . 27075 1 67 . 1 1 38 38 LEU H H 1 8.352 . . . . . . . . 38 L H . 27075 1 68 . 1 1 38 38 LEU N N 15 126.012 . . . . . . . . 38 L N . 27075 1 69 . 1 1 39 39 TYR H H 1 8.341 . . . . . . . . 39 Y H . 27075 1 70 . 1 1 39 39 TYR N N 15 122.677 . . . . . . . . 39 Y N . 27075 1 71 . 1 1 40 40 VAL H H 1 8.145 . . . . . . . . 40 V H . 27075 1 72 . 1 1 40 40 VAL N N 15 123.631 . . . . . . . . 40 V N . 27075 1 73 . 1 1 41 41 GLY H H 1 8.095 . . . . . . . . 41 G H . 27075 1 74 . 1 1 41 41 GLY N N 15 112.288 . . . . . . . . 41 G N . 27075 1 75 . 1 1 44 44 THR H H 1 8.251 . . . . . . . . 44 T H . 27075 1 76 . 1 1 44 44 THR N N 15 115.680 . . . . . . . . 44 T N . 27075 1 77 . 1 1 45 45 LYS H H 1 8.506 . . . . . . . . 45 K H . 27075 1 78 . 1 1 45 45 LYS N N 15 123.920 . . . . . . . . 45 K N . 27075 1 79 . 1 1 48 48 VAL H H 1 7.975 . . . . . . . . 48 V H . 27075 1 80 . 1 1 48 48 VAL N N 15 120.126 . . . . . . . . 48 V N . 27075 1 81 . 1 1 49 49 VAL H H 1 8.373 . . . . . . . . 49 V H . 27075 1 82 . 1 1 49 49 VAL N N 15 125.407 . . . . . . . . 49 V N . 27075 1 83 . 1 1 51 51 GLY H H 1 8.463 . . . . . . . . 51 G H . 27075 1 84 . 1 1 51 51 GLY N N 15 110.706 . . . . . . . . 51 G N . 27075 1 85 . 1 1 52 52 VAL H H 1 8.097 . . . . . . . . 52 V H . 27075 1 86 . 1 1 52 52 VAL N N 15 119.715 . . . . . . . . 52 V N . 27075 1 87 . 1 1 53 53 ALA H H 1 8.559 . . . . . . . . 53 A H . 27075 1 88 . 1 1 53 53 ALA N N 15 128.379 . . . . . . . . 53 A N . 27075 1 89 . 1 1 54 54 THR H H 1 8.296 . . . . . . . . 54 T H . 27075 1 90 . 1 1 54 54 THR N N 15 115.089 . . . . . . . . 54 T N . 27075 1 91 . 1 1 55 55 VAL H H 1 8.317 . . . . . . . . 55 V H . 27075 1 92 . 1 1 55 55 VAL N N 15 123.340 . . . . . . . . 55 V N . 27075 1 93 . 1 1 56 56 ALA H H 1 8.485 . . . . . . . . 56 A H . 27075 1 94 . 1 1 56 56 ALA N N 15 128.367 . . . . . . . . 56 A N . 27075 1 95 . 1 1 57 57 GLU H H 1 8.445 . . . . . . . . 57 E H . 27075 1 96 . 1 1 57 57 GLU N N 15 121.067 . . . . . . . . 57 E N . 27075 1 97 . 1 1 58 58 LYS H H 1 8.504 . . . . . . . . 58 K H . 27075 1 98 . 1 1 58 58 LYS N N 15 123.035 . . . . . . . . 58 K N . 27075 1 99 . 1 1 59 59 THR H H 1 8.286 . . . . . . . . 59 T H . 27075 1 100 . 1 1 59 59 THR N N 15 116.202 . . . . . . . . 59 T N . 27075 1 101 . 1 1 60 60 LYS H H 1 8.465 . . . . . . . . 60 K H . 27075 1 102 . 1 1 60 60 LYS N N 15 123.878 . . . . . . . . 60 K N . 27075 1 103 . 1 1 61 61 GLU H H 1 8.513 . . . . . . . . 61 E H . 27075 1 104 . 1 1 61 61 GLU N N 15 122.137 . . . . . . . . 61 E N . 27075 1 105 . 1 1 62 62 GLN H H 1 8.493 . . . . . . . . 62 Q H . 27075 1 106 . 1 1 62 62 GLN N N 15 121.967 . . . . . . . . 62 Q N . 27075 1 107 . 1 1 63 63 VAL H H 1 8.357 . . . . . . . . 63 V H . 27075 1 108 . 1 1 63 63 VAL N N 15 122.172 . . . . . . . . 63 V N . 27075 1 109 . 1 1 64 64 THR H H 1 8.373 . . . . . . . . 64 T H . 27075 1 110 . 1 1 64 64 THR N N 15 118.329 . . . . . . . . 64 T N . 27075 1 111 . 1 1 65 65 ASN H H 1 8.587 . . . . . . . . 65 N H . 27075 1 112 . 1 1 65 65 ASN N N 15 121.961 . . . . . . . . 65 N N . 27075 1 113 . 1 1 66 66 VAL H H 1 8.313 . . . . . . . . 66 V H . 27075 1 114 . 1 1 66 66 VAL N N 15 120.915 . . . . . . . . 66 V N . 27075 1 115 . 1 1 67 67 GLY H H 1 8.624 . . . . . . . . 67 G H . 27075 1 116 . 1 1 67 67 GLY N N 15 112.778 . . . . . . . . 67 G N . 27075 1 117 . 1 1 68 68 GLY H H 1 8.293 . . . . . . . . 68 G H . 27075 1 118 . 1 1 68 68 GLY N N 15 108.909 . . . . . . . . 68 G N . 27075 1 119 . 1 1 69 69 ALA H H 1 8.228 . . . . . . . . 69 A H . 27075 1 120 . 1 1 69 69 ALA N N 15 123.855 . . . . . . . . 69 A N . 27075 1 121 . 1 1 70 70 VAL H H 1 8.291 . . . . . . . . 70 V H . 27075 1 122 . 1 1 70 70 VAL N N 15 120.719 . . . . . . . . 70 V N . 27075 1 123 . 1 1 71 71 VAL H H 1 8.471 . . . . . . . . 71 V H . 27075 1 124 . 1 1 71 71 VAL N N 15 125.709 . . . . . . . . 71 V N . 27075 1 125 . 1 1 72 72 THR H H 1 8.383 . . . . . . . . 72 T H . 27075 1 126 . 1 1 72 72 THR N N 15 118.912 . . . . . . . . 72 T N . 27075 1 127 . 1 1 73 73 GLY H H 1 8.504 . . . . . . . . 73 G H . 27075 1 128 . 1 1 73 73 GLY N N 15 111.483 . . . . . . . . 73 G N . 27075 1 129 . 1 1 74 74 VAL H H 1 8.151 . . . . . . . . 74 V H . 27075 1 130 . 1 1 74 74 VAL N N 15 119.681 . . . . . . . . 74 V N . 27075 1 131 . 1 1 75 75 THR H H 1 8.374 . . . . . . . . 75 T H . 27075 1 132 . 1 1 75 75 THR N N 15 119.266 . . . . . . . . 75 T N . 27075 1 133 . 1 1 76 76 ALA H H 1 8.445 . . . . . . . . 76 A H . 27075 1 134 . 1 1 76 76 ALA N N 15 127.620 . . . . . . . . 76 A N . 27075 1 135 . 1 1 77 77 VAL H H 1 8.223 . . . . . . . . 77 V H . 27075 1 136 . 1 1 77 77 VAL N N 15 120.342 . . . . . . . . 77 V N . 27075 1 137 . 1 1 78 78 ALA H H 1 8.492 . . . . . . . . 78 A H . 27075 1 138 . 1 1 78 78 ALA N N 15 128.326 . . . . . . . . 78 A N . 27075 1 139 . 1 1 79 79 GLN H H 1 8.467 . . . . . . . . 79 Q H . 27075 1 140 . 1 1 79 79 GLN N N 15 120.516 . . . . . . . . 79 Q N . 27075 1 141 . 1 1 80 80 LYS H H 1 8.507 . . . . . . . . 80 K H . 27075 1 142 . 1 1 80 80 LYS N N 15 123.495 . . . . . . . . 80 K N . 27075 1 143 . 1 1 81 81 THR H H 1 8.365 . . . . . . . . 81 T H . 27075 1 144 . 1 1 81 81 THR N N 15 117.175 . . . . . . . . 81 T N . 27075 1 145 . 1 1 82 82 VAL H H 1 8.380 . . . . . . . . 82 V H . 27075 1 146 . 1 1 82 82 VAL N N 15 123.292 . . . . . . . . 82 V N . 27075 1 147 . 1 1 83 83 GLU H H 1 8.644 . . . . . . . . 83 E H . 27075 1 148 . 1 1 83 83 GLU N N 15 125.536 . . . . . . . . 83 E N . 27075 1 149 . 1 1 84 84 GLY H H 1 8.589 . . . . . . . . 84 G H . 27075 1 150 . 1 1 84 84 GLY N N 15 110.868 . . . . . . . . 84 G N . 27075 1 151 . 1 1 85 85 ALA H H 1 8.326 . . . . . . . . 85 A H . 27075 1 152 . 1 1 85 85 ALA N N 15 124.033 . . . . . . . . 85 A N . 27075 1 153 . 1 1 86 86 GLY H H 1 8.562 . . . . . . . . 86 G H . 27075 1 154 . 1 1 86 86 GLY N N 15 108.307 . . . . . . . . 86 G N . 27075 1 155 . 1 1 87 87 SER H H 1 8.210 . . . . . . . . 87 S H . 27075 1 156 . 1 1 87 87 SER N N 15 115.793 . . . . . . . . 87 S N . 27075 1 157 . 1 1 88 88 ILE H H 1 8.261 . . . . . . . . 88 I H . 27075 1 158 . 1 1 88 88 ILE N N 15 122.963 . . . . . . . . 88 I N . 27075 1 159 . 1 1 89 89 ALA H H 1 8.420 . . . . . . . . 89 A H . 27075 1 160 . 1 1 89 89 ALA N N 15 128.267 . . . . . . . . 89 A N . 27075 1 161 . 1 1 90 90 ALA H H 1 8.285 . . . . . . . . 90 A H . 27075 1 162 . 1 1 90 90 ALA N N 15 123.504 . . . . . . . . 90 A N . 27075 1 163 . 1 1 91 91 ALA H H 1 8.362 . . . . . . . . 91 A H . 27075 1 164 . 1 1 91 91 ALA N N 15 123.597 . . . . . . . . 91 A N . 27075 1 165 . 1 1 92 92 THR H H 1 8.168 . . . . . . . . 92 T H . 27075 1 166 . 1 1 92 92 THR N N 15 112.842 . . . . . . . . 92 T N . 27075 1 167 . 1 1 93 93 GLY H H 1 8.372 . . . . . . . . 93 G H . 27075 1 168 . 1 1 93 93 GLY N N 15 110.828 . . . . . . . . 93 G N . 27075 1 169 . 1 1 94 94 PHE H H 1 8.153 . . . . . . . . 94 F H . 27075 1 170 . 1 1 94 94 PHE N N 15 120.460 . . . . . . . . 94 F N . 27075 1 171 . 1 1 95 95 VAL H H 1 8.120 . . . . . . . . 95 V H . 27075 1 172 . 1 1 95 95 VAL N N 15 124.076 . . . . . . . . 95 V N . 27075 1 173 . 1 1 96 96 LYS H H 1 8.463 . . . . . . . . 96 K H . 27075 1 174 . 1 1 96 96 LYS N N 15 126.634 . . . . . . . . 96 K N . 27075 1 175 . 1 1 97 97 LYS H H 1 8.541 . . . . . . . . 97 K H . 27075 1 176 . 1 1 97 97 LYS N N 15 123.961 . . . . . . . . 97 K N . 27075 1 177 . 1 1 98 98 ASP H H 1 8.469 . . . . . . . . 98 D H . 27075 1 178 . 1 1 98 98 ASP N N 15 121.387 . . . . . . . . 98 D N . 27075 1 179 . 1 1 99 99 GLN H H 1 8.410 . . . . . . . . 99 Q H . 27075 1 180 . 1 1 99 99 GLN N N 15 120.328 . . . . . . . . 99 Q N . 27075 1 181 . 1 1 100 100 LEU H H 1 8.367 . . . . . . . . 100 L H . 27075 1 182 . 1 1 100 100 LEU N N 15 123.006 . . . . . . . . 100 L N . 27075 1 183 . 1 1 101 101 GLY H H 1 8.546 . . . . . . . . 101 G H . 27075 1 184 . 1 1 101 101 GLY N N 15 109.930 . . . . . . . . 101 G N . 27075 1 185 . 1 1 102 102 LYS H H 1 8.274 . . . . . . . . 102 K H . 27075 1 186 . 1 1 102 102 LYS N N 15 120.870 . . . . . . . . 102 K N . 27075 1 187 . 1 1 103 103 ASN H H 1 8.688 . . . . . . . . 103 N H . 27075 1 188 . 1 1 103 103 ASN N N 15 120.117 . . . . . . . . 103 N N . 27075 1 189 . 1 1 104 104 GLU H H 1 8.541 . . . . . . . . 104 E H . 27075 1 190 . 1 1 104 104 GLU N N 15 121.530 . . . . . . . . 104 E N . 27075 1 191 . 1 1 105 105 GLU H H 1 8.532 . . . . . . . . 105 E H . 27075 1 192 . 1 1 105 105 GLU N N 15 121.992 . . . . . . . . 105 E N . 27075 1 193 . 1 1 106 106 GLY H H 1 8.500 . . . . . . . . 106 G H . 27075 1 194 . 1 1 106 106 GLY N N 15 110.354 . . . . . . . . 106 G N . 27075 1 195 . 1 1 107 107 ALA H H 1 8.188 . . . . . . . . 107 A H . 27075 1 196 . 1 1 107 107 ALA N N 15 125.044 . . . . . . . . 107 A N . 27075 1 197 . 1 1 109 109 GLN H H 1 8.662 . . . . . . . . 109 Q H . 27075 1 198 . 1 1 109 109 GLN N N 15 121.372 . . . . . . . . 109 Q N . 27075 1 199 . 1 1 110 110 GLU H H 1 8.598 . . . . . . . . 110 E H . 27075 1 200 . 1 1 110 110 GLU N N 15 122.746 . . . . . . . . 110 E N . 27075 1 201 . 1 1 111 111 GLY H H 1 8.553 . . . . . . . . 111 G H . 27075 1 202 . 1 1 111 111 GLY N N 15 110.414 . . . . . . . . 111 G N . 27075 1 203 . 1 1 112 112 ILE H H 1 8.069 . . . . . . . . 112 I H . 27075 1 204 . 1 1 112 112 ILE N N 15 120.317 . . . . . . . . 112 I N . 27075 1 205 . 1 1 113 113 LEU H H 1 8.484 . . . . . . . . 113 L H . 27075 1 206 . 1 1 113 113 LEU N N 15 127.294 . . . . . . . . 113 L N . 27075 1 207 . 1 1 114 114 GLU H H 1 8.496 . . . . . . . . 114 E H . 27075 1 208 . 1 1 114 114 GLU N N 15 122.441 . . . . . . . . 114 E N . 27075 1 209 . 1 1 115 115 ASP H H 1 8.430 . . . . . . . . 115 D H . 27075 1 210 . 1 1 115 115 ASP N N 15 121.624 . . . . . . . . 115 D N . 27075 1 211 . 1 1 116 116 MET H H 1 8.335 . . . . . . . . 116 M H . 27075 1 212 . 1 1 116 116 MET N N 15 122.188 . . . . . . . . 116 M N . 27075 1 213 . 1 1 118 118 VAL H H 1 8.382 . . . . . . . . 118 V H . 27075 1 214 . 1 1 118 118 VAL N N 15 121.084 . . . . . . . . 118 V N . 27075 1 215 . 1 1 119 119 ASP H H 1 8.605 . . . . . . . . 119 D H . 27075 1 216 . 1 1 119 119 ASP N N 15 126.256 . . . . . . . . 119 D N . 27075 1 217 . 1 1 121 121 ASP H H 1 8.448 . . . . . . . . 121 D H . 27075 1 218 . 1 1 121 121 ASP N N 15 119.525 . . . . . . . . 121 D N . 27075 1 219 . 1 1 122 122 ASN H H 1 8.187 . . . . . . . . 122 N H . 27075 1 220 . 1 1 122 122 ASN N N 15 119.263 . . . . . . . . 122 N N . 27075 1 221 . 1 1 123 123 GLU H H 1 8.433 . . . . . . . . 123 E H . 27075 1 222 . 1 1 123 123 GLU N N 15 121.904 . . . . . . . . 123 E N . 27075 1 223 . 1 1 124 124 ALA H H 1 8.296 . . . . . . . . 124 A H . 27075 1 224 . 1 1 124 124 ALA N N 15 124.752 . . . . . . . . 124 A N . 27075 1 225 . 1 1 125 125 TYR H H 1 8.128 . . . . . . . . 125 Y H . 27075 1 226 . 1 1 125 125 TYR N N 15 120.395 . . . . . . . . 125 Y N . 27075 1 227 . 1 1 126 126 GLU H H 1 8.226 . . . . . . . . 126 E H . 27075 1 228 . 1 1 126 126 GLU N N 15 124.108 . . . . . . . . 126 E N . 27075 1 229 . 1 1 127 127 MET H H 1 8.490 . . . . . . . . 127 M H . 27075 1 230 . 1 1 127 127 MET N N 15 123.920 . . . . . . . . 127 M N . 27075 1 231 . 1 1 129 129 SEP H H 1 9.098 . . . . . . . . 129 S H . 27075 1 232 . 1 1 129 129 SEP N N 15 118.711 . . . . . . . . 129 S N . 27075 1 233 . 1 1 130 130 GLU H H 1 8.609 . . . . . . . . 130 E H . 27075 1 234 . 1 1 130 130 GLU N N 15 122.587 . . . . . . . . 130 E N . 27075 1 235 . 1 1 131 131 GLU H H 1 8.539 . . . . . . . . 131 E H . 27075 1 236 . 1 1 131 131 GLU N N 15 122.862 . . . . . . . . 131 E N . 27075 1 237 . 1 1 132 132 GLY H H 1 8.478 . . . . . . . . 132 G H . 27075 1 238 . 1 1 132 132 GLY N N 15 110.139 . . . . . . . . 132 G N . 27075 1 239 . 1 1 133 133 TYR H H 1 8.160 . . . . . . . . 133 Y H . 27075 1 240 . 1 1 133 133 TYR N N 15 120.466 . . . . . . . . 133 Y N . 27075 1 241 . 1 1 134 134 GLN H H 1 8.273 . . . . . . . . 134 Q H . 27075 1 242 . 1 1 134 134 GLN N N 15 122.981 . . . . . . . . 134 Q N . 27075 1 243 . 1 1 135 135 ASP H H 1 8.303 . . . . . . . . 135 D H . 27075 1 244 . 1 1 135 135 ASP N N 15 121.902 . . . . . . . . 135 D N . 27075 1 245 . 1 1 136 136 TYR H H 1 8.117 . . . . . . . . 136 Y H . 27075 1 246 . 1 1 136 136 TYR N N 15 120.736 . . . . . . . . 136 Y N . 27075 1 247 . 1 1 137 137 GLU H H 1 8.331 . . . . . . . . 137 E H . 27075 1 248 . 1 1 137 137 GLU N N 15 125.595 . . . . . . . . 137 E N . 27075 1 249 . 1 1 139 139 GLU H H 1 8.590 . . . . . . . . 139 E H . 27075 1 250 . 1 1 139 139 GLU N N 15 121.752 . . . . . . . . 139 E N . 27075 1 251 . 1 1 140 140 ALA H H 1 8.076 . . . . . . . . 140 A H . 27075 1 252 . 1 1 140 140 ALA N N 15 131.097 . . . . . . . . 140 A N . 27075 1 stop_ save_