data_50585 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50585 _Entry.Title ; Assignment of alpha-synuclein fibrils in the presence of anionic phospholipids ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-11-20 _Entry.Accession_date 2020-11-20 _Entry.Last_release_date 2020-11-20 _Entry.Original_release_date 2020-11-20 _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 solid-state _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 Leif Antonschmidt . . . . 50585 2 Riza Dervisoglu . . . . 50585 3 Vrinda Sant . . . . 50585 4 Kumar 'Tekwani Movellan' . . . . 50585 5 Dietmar Riedel . . . . 50585 6 Claudia Steinem . . . . 50585 7 Stefan Becker . . . . 50585 8 Loren Andreas . B. . . 50585 9 Christian Griesinger . . . . 50585 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50585 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 186 50585 '15N chemical shifts' 59 50585 '1H chemical shifts' 59 50585 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 . . 2022-07-26 2020-11-20 update author 'update assignments' 50585 1 . . 2021-06-30 2020-11-20 original author 'original release' 50585 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50585 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33990334 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Insights into the molecular mechanism of amyloid filament formation: Segmental folding of alpha-synuclein on lipid membranes ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Adv.' _Citation.Journal_name_full 'Science advances' _Citation.Journal_volume 7 _Citation.Journal_issue 20 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2375-2548 _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 eabg2174 _Citation.Page_last eabg2174 _Citation.Year 2021 _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 Leif Antonschmidt L. . . . 50585 1 2 Riza Dervisoglu R. . . . 50585 1 3 Vrinda Sant V. . . . 50585 1 4 Kumar 'Tekwani Movellan' K. . . . 50585 1 5 Ingo Mey I. . . . 50585 1 6 Dietmar Riedel D. . . . 50585 1 7 Claudia Steinem C. . . . 50585 1 8 Stefan Becker S. . . . 50585 1 9 Loren Andreas L. B. . . 50585 1 10 Christian Griesinger C. . . . 50585 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50585 _Assembly.ID 1 _Assembly.Name 'alpha-synuclein fibrils' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'alpha-synuclein fibrils' 1 $entity_1 . . yes native no no . . . 50585 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50585 _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 . _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 . MET . 50585 1 2 . ASP . 50585 1 3 . VAL . 50585 1 4 . PHE . 50585 1 5 . MET . 50585 1 6 . LYS . 50585 1 7 . GLY . 50585 1 8 . LEU . 50585 1 9 . SER . 50585 1 10 . LYS . 50585 1 11 . ALA . 50585 1 12 . LYS . 50585 1 13 . GLU . 50585 1 14 . GLY . 50585 1 15 . VAL . 50585 1 16 . VAL . 50585 1 17 . ALA . 50585 1 18 . ALA . 50585 1 19 . ALA . 50585 1 20 . GLU . 50585 1 21 . LYS . 50585 1 22 . THR . 50585 1 23 . LYS . 50585 1 24 . GLN . 50585 1 25 . GLY . 50585 1 26 . VAL . 50585 1 27 . ALA . 50585 1 28 . GLU . 50585 1 29 . ALA . 50585 1 30 . ALA . 50585 1 31 . GLY . 50585 1 32 . LYS . 50585 1 33 . THR . 50585 1 34 . LYS . 50585 1 35 . GLU . 50585 1 36 . GLY . 50585 1 37 . VAL . 50585 1 38 . LEU . 50585 1 39 . TYR . 50585 1 40 . VAL . 50585 1 41 . GLY . 50585 1 42 . SER . 50585 1 43 . LYS . 50585 1 44 . THR . 50585 1 45 . LYS . 50585 1 46 . GLU . 50585 1 47 . GLY . 50585 1 48 . VAL . 50585 1 49 . VAL . 50585 1 50 . HIS . 50585 1 51 . GLY . 50585 1 52 . VAL . 50585 1 53 . ALA . 50585 1 54 . THR . 50585 1 55 . VAL . 50585 1 56 . ALA . 50585 1 57 . GLU . 50585 1 58 . LYS . 50585 1 59 . THR . 50585 1 60 . LYS . 50585 1 61 . GLU . 50585 1 62 . GLN . 50585 1 63 . VAL . 50585 1 64 . THR . 50585 1 65 . ASN . 50585 1 66 . VAL . 50585 1 67 . GLY . 50585 1 68 . GLY . 50585 1 69 . ALA . 50585 1 70 . VAL . 50585 1 71 . VAL . 50585 1 72 . THR . 50585 1 73 . GLY . 50585 1 74 . VAL . 50585 1 75 . THR . 50585 1 76 . ALA . 50585 1 77 . VAL . 50585 1 78 . ALA . 50585 1 79 . GLN . 50585 1 80 . LYS . 50585 1 81 . THR . 50585 1 82 . VAL . 50585 1 83 . GLU . 50585 1 84 . GLY . 50585 1 85 . ALA . 50585 1 86 . GLY . 50585 1 87 . SER . 50585 1 88 . ILE . 50585 1 89 . ALA . 50585 1 90 . ALA . 50585 1 91 . ALA . 50585 1 92 . THR . 50585 1 93 . GLY . 50585 1 94 . PHE . 50585 1 95 . VAL . 50585 1 96 . LYS . 50585 1 97 . LYS . 50585 1 98 . ASP . 50585 1 99 . GLN . 50585 1 100 . LEU . 50585 1 101 . GLY . 50585 1 102 . LYS . 50585 1 103 . ASN . 50585 1 104 . GLU . 50585 1 105 . GLU . 50585 1 106 . GLY . 50585 1 107 . ALA . 50585 1 108 . PRO . 50585 1 109 . GLN . 50585 1 110 . GLU . 50585 1 111 . GLY . 50585 1 112 . ILE . 50585 1 113 . LEU . 50585 1 114 . GLU . 50585 1 115 . ASP . 50585 1 116 . MET . 50585 1 117 . PRO . 50585 1 118 . VAL . 50585 1 119 . ASP . 50585 1 120 . PRO . 50585 1 121 . ASP . 50585 1 122 . ASN . 50585 1 123 . GLU . 50585 1 124 . ALA . 50585 1 125 . TYR . 50585 1 126 . GLU . 50585 1 127 . MET . 50585 1 128 . PRO . 50585 1 129 . SER . 50585 1 130 . GLU . 50585 1 131 . GLU . 50585 1 132 . GLY . 50585 1 133 . TYR . 50585 1 134 . GLN . 50585 1 135 . ASP . 50585 1 136 . TYR . 50585 1 137 . GLU . 50585 1 138 . PRO . 50585 1 139 . GLU . 50585 1 140 . ALA . 50585 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 50585 1 . ASP 2 2 50585 1 . VAL 3 3 50585 1 . PHE 4 4 50585 1 . MET 5 5 50585 1 . LYS 6 6 50585 1 . GLY 7 7 50585 1 . LEU 8 8 50585 1 . SER 9 9 50585 1 . LYS 10 10 50585 1 . ALA 11 11 50585 1 . LYS 12 12 50585 1 . GLU 13 13 50585 1 . GLY 14 14 50585 1 . VAL 15 15 50585 1 . VAL 16 16 50585 1 . ALA 17 17 50585 1 . ALA 18 18 50585 1 . ALA 19 19 50585 1 . GLU 20 20 50585 1 . LYS 21 21 50585 1 . THR 22 22 50585 1 . LYS 23 23 50585 1 . GLN 24 24 50585 1 . GLY 25 25 50585 1 . VAL 26 26 50585 1 . ALA 27 27 50585 1 . GLU 28 28 50585 1 . ALA 29 29 50585 1 . ALA 30 30 50585 1 . GLY 31 31 50585 1 . LYS 32 32 50585 1 . THR 33 33 50585 1 . LYS 34 34 50585 1 . GLU 35 35 50585 1 . GLY 36 36 50585 1 . VAL 37 37 50585 1 . LEU 38 38 50585 1 . TYR 39 39 50585 1 . VAL 40 40 50585 1 . GLY 41 41 50585 1 . SER 42 42 50585 1 . LYS 43 43 50585 1 . THR 44 44 50585 1 . LYS 45 45 50585 1 . GLU 46 46 50585 1 . GLY 47 47 50585 1 . VAL 48 48 50585 1 . VAL 49 49 50585 1 . HIS 50 50 50585 1 . GLY 51 51 50585 1 . VAL 52 52 50585 1 . ALA 53 53 50585 1 . THR 54 54 50585 1 . VAL 55 55 50585 1 . ALA 56 56 50585 1 . GLU 57 57 50585 1 . LYS 58 58 50585 1 . THR 59 59 50585 1 . LYS 60 60 50585 1 . GLU 61 61 50585 1 . GLN 62 62 50585 1 . VAL 63 63 50585 1 . THR 64 64 50585 1 . ASN 65 65 50585 1 . VAL 66 66 50585 1 . GLY 67 67 50585 1 . GLY 68 68 50585 1 . ALA 69 69 50585 1 . VAL 70 70 50585 1 . VAL 71 71 50585 1 . THR 72 72 50585 1 . GLY 73 73 50585 1 . VAL 74 74 50585 1 . THR 75 75 50585 1 . ALA 76 76 50585 1 . VAL 77 77 50585 1 . ALA 78 78 50585 1 . GLN 79 79 50585 1 . LYS 80 80 50585 1 . THR 81 81 50585 1 . VAL 82 82 50585 1 . GLU 83 83 50585 1 . GLY 84 84 50585 1 . ALA 85 85 50585 1 . GLY 86 86 50585 1 . SER 87 87 50585 1 . ILE 88 88 50585 1 . ALA 89 89 50585 1 . ALA 90 90 50585 1 . ALA 91 91 50585 1 . THR 92 92 50585 1 . GLY 93 93 50585 1 . PHE 94 94 50585 1 . VAL 95 95 50585 1 . LYS 96 96 50585 1 . LYS 97 97 50585 1 . ASP 98 98 50585 1 . GLN 99 99 50585 1 . LEU 100 100 50585 1 . GLY 101 101 50585 1 . LYS 102 102 50585 1 . ASN 103 103 50585 1 . GLU 104 104 50585 1 . GLU 105 105 50585 1 . GLY 106 106 50585 1 . ALA 107 107 50585 1 . PRO 108 108 50585 1 . GLN 109 109 50585 1 . GLU 110 110 50585 1 . GLY 111 111 50585 1 . ILE 112 112 50585 1 . LEU 113 113 50585 1 . GLU 114 114 50585 1 . ASP 115 115 50585 1 . MET 116 116 50585 1 . PRO 117 117 50585 1 . VAL 118 118 50585 1 . ASP 119 119 50585 1 . PRO 120 120 50585 1 . ASP 121 121 50585 1 . ASN 122 122 50585 1 . GLU 123 123 50585 1 . ALA 124 124 50585 1 . TYR 125 125 50585 1 . GLU 126 126 50585 1 . MET 127 127 50585 1 . PRO 128 128 50585 1 . SER 129 129 50585 1 . GLU 130 130 50585 1 . GLU 131 131 50585 1 . GLY 132 132 50585 1 . TYR 133 133 50585 1 . GLN 134 134 50585 1 . ASP 135 135 50585 1 . TYR 136 136 50585 1 . GLU 137 137 50585 1 . PRO 138 138 50585 1 . GLU 139 139 50585 1 . ALA 140 140 50585 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50585 _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 . 50585 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 50585 _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 . . . plasmid . . - . . . 50585 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50585 _Sample.ID 1 _Sample.Name 'alpha-synuclein fibrils' _Sample.Type solid _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% H2O' _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% 13C; U-100% 15N]' . . 1 $entity_1 . . 15 . . mM . . . . 50585 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50585 _Sample.ID 2 _Sample.Name 'alpha-synuclein fibrils' _Sample.Type solid _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% H2O' _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% 13C; U-100% 15N; U-100% 2H]' . . 1 $entity_1 . . 15 . . mM . . . . 50585 2 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 50585 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_1 _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' 100 . mM 50585 1 pH 7.4 . pH 50585 1 pressure 1 . atm 50585 1 temperature 298 . K 50585 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50585 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50585 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50585 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5.7 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'Collection and processing' . 50585 2 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 50585 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III 950 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 50585 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker Avance III 800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50585 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 'Bruker Avance III 850 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 50585 _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 13C-13C DARR' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50585 1 2 '3D hCANH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50585 1 3 '3D hCONH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50585 1 4 '3D hcoCAcoNH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50585 1 5 '3D hCANH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50585 1 6 '3D hCONH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50585 1 7 '3D hcoCAcoNH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50585 1 8 '3D hcaCONH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50585 1 9 '3D hcaCBcaNH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50585 1 10 '3D hcaCBcacoNH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50585 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 50585 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name water _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbon' . . . . ppm 0 internal direct 1 . . . . . 50585 1 H 1 water protons . . . . ppm 0 internal indirect 1 . . . . . 50585 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 50585 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Assigned_chemical_shift_list _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 13C-13C DARR' . . . 50585 1 2 '3D hCANH' . . . 50585 1 3 '3D hCONH' . . . 50585 1 4 '3D hcoCAcoNH' . . . 50585 1 5 '3D hCANH' . . . 50585 1 7 '3D hcoCAcoNH' . . . 50585 1 8 '3D hcaCONH' . . . 50585 1 9 '3D hcaCBcaNH' . . . 50585 1 10 '3D hcaCBcacoNH' . . . 50585 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 . . 50585 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 36 36 GLY H H 1 8.911 0 . . . . . . . 36 GLY H . 50585 1 2 . 1 . 1 36 36 GLY C C 13 173.112 0 . . . . . . . 36 GLY C . 50585 1 3 . 1 . 1 36 36 GLY CA C 13 49.085 0.022 . . . . . . . 36 GLY CA . 50585 1 4 . 1 . 1 36 36 GLY N N 15 116.282 0.074 . . . . . . . 36 GLY N . 50585 1 5 . 1 . 1 37 37 VAL H H 1 7.934 0.01 . . . . . . . 37 VAL H . 50585 1 6 . 1 . 1 37 37 VAL CA C 13 59.625 0.163 . . . . . . . 37 VAL CA . 50585 1 7 . 1 . 1 37 37 VAL CB C 13 35.13 0 . . . . . . . 37 VAL CB . 50585 1 8 . 1 . 1 37 37 VAL N N 15 118.864 0.138 . . . . . . . 37 VAL N . 50585 1 9 . 1 . 1 38 38 LEU H H 1 8.148 0.052 . . . . . . . 38 LEU H . 50585 1 10 . 1 . 1 38 38 LEU C C 13 172.868 0.034 . . . . . . . 38 LEU C . 50585 1 11 . 1 . 1 38 38 LEU CA C 13 53.747 0.125 . . . . . . . 38 LEU CA . 50585 1 12 . 1 . 1 38 38 LEU CB C 13 45.995 0.134 . . . . . . . 38 LEU CB . 50585 1 13 . 1 . 1 38 38 LEU CG C 13 25.508 0 . . . . . . . 38 LEU CG . 50585 1 14 . 1 . 1 38 38 LEU N N 15 127.908 0.133 . . . . . . . 38 LEU N . 50585 1 15 . 1 . 1 39 39 TYR H H 1 8.692 0.039 . . . . . . . 39 TYR H . 50585 1 16 . 1 . 1 39 39 TYR C C 13 174.792 0.077 . . . . . . . 39 TYR C . 50585 1 17 . 1 . 1 39 39 TYR CA C 13 56.268 0.093 . . . . . . . 39 TYR CA . 50585 1 18 . 1 . 1 39 39 TYR CB C 13 41.141 0.155 . . . . . . . 39 TYR CB . 50585 1 19 . 1 . 1 39 39 TYR N N 15 123.348 0.103 . . . . . . . 39 TYR N . 50585 1 20 . 1 . 1 40 40 VAL H H 1 9.211 0.023 . . . . . . . 40 VAL H . 50585 1 21 . 1 . 1 40 40 VAL C C 13 173.33 0.112 . . . . . . . 40 VAL C . 50585 1 22 . 1 . 1 40 40 VAL CA C 13 60.235 0.029 . . . . . . . 40 VAL CA . 50585 1 23 . 1 . 1 40 40 VAL CB C 13 36.086 0.146 . . . . . . . 40 VAL CB . 50585 1 24 . 1 . 1 40 40 VAL N N 15 122.519 0.124 . . . . . . . 40 VAL N . 50585 1 25 . 1 . 1 41 41 GLY H H 1 9.136 0.009 . . . . . . . 41 GLY H . 50585 1 26 . 1 . 1 41 41 GLY C C 13 171.705 0.084 . . . . . . . 41 GLY C . 50585 1 27 . 1 . 1 41 41 GLY CA C 13 44.754 0.072 . . . . . . . 41 GLY CA . 50585 1 28 . 1 . 1 41 41 GLY N N 15 114.349 0.029 . . . . . . . 41 GLY N . 50585 1 29 . 1 . 1 42 42 SER H H 1 8.869 0.039 . . . . . . . 42 SER H . 50585 1 30 . 1 . 1 42 42 SER C C 13 172.951 0.158 . . . . . . . 42 SER C . 50585 1 31 . 1 . 1 42 42 SER CA C 13 55.127 0.061 . . . . . . . 42 SER CA . 50585 1 32 . 1 . 1 42 42 SER CB C 13 65.617 0.091 . . . . . . . 42 SER CB . 50585 1 33 . 1 . 1 42 42 SER N N 15 118.773 0.075 . . . . . . . 42 SER N . 50585 1 34 . 1 . 1 43 43 LYS H H 1 9.071 0.011 . . . . . . . 43 LYS H . 50585 1 35 . 1 . 1 43 43 LYS CA C 13 54.935 0.11 . . . . . . . 44 LYS CA . 50585 1 36 . 1 . 1 43 43 LYS CB C 13 33.642 0.136 . . . . . . . 45 LYS CB . 50585 1 37 . 1 . 1 43 43 LYS N N 15 123.506 0.122 . . . . . . . 43 LYS N . 50585 1 38 . 1 . 1 44 44 THR H H 1 9.04 0.032 . . . . . . . 44 THR H . 50585 1 39 . 1 . 1 44 44 THR C C 13 174.189 0 . . . . . . . 44 THR C . 50585 1 40 . 1 . 1 44 44 THR CA C 13 60.853 0.123 . . . . . . . 44 THR CA . 50585 1 41 . 1 . 1 44 44 THR CB C 13 71.715 0.105 . . . . . . . 44 THR CB . 50585 1 42 . 1 . 1 44 44 THR CG2 C 13 21.689 0 . . . . . . . 44 THR CG2 . 50585 1 43 . 1 . 1 44 44 THR N N 15 124.354 0.09 . . . . . . . 44 THR N . 50585 1 44 . 1 . 1 45 45 LYS H H 1 8.285 0.015 . . . . . . . 45 LYS H . 50585 1 45 . 1 . 1 45 45 LYS C C 13 174.446 0.072 . . . . . . . 45 LYS C . 50585 1 46 . 1 . 1 45 45 LYS CA C 13 59.92 0.098 . . . . . . . 45 LYS CA . 50585 1 47 . 1 . 1 45 45 LYS CB C 13 31.596 0.044 . . . . . . . 45 LYS CB . 50585 1 48 . 1 . 1 45 45 LYS N N 15 129.581 0.111 . . . . . . . 45 LYS N . 50585 1 49 . 1 . 1 46 46 GLU H H 1 8.74 0.021 . . . . . . . 46 GLU H . 50585 1 50 . 1 . 1 46 46 GLU C C 13 174.387 0.043 . . . . . . . 46 GLU C . 50585 1 51 . 1 . 1 46 46 GLU CA C 13 54.968 0.049 . . . . . . . 46 GLU CA . 50585 1 52 . 1 . 1 46 46 GLU CB C 13 32.505 0.097 . . . . . . . 46 GLU CB . 50585 1 53 . 1 . 1 46 46 GLU CG C 13 35.981 0.108 . . . . . . . 46 GLU CG . 50585 1 54 . 1 . 1 46 46 GLU CD C 13 183.212 0.04 . . . . . . . 46 GLU CD . 50585 1 55 . 1 . 1 46 46 GLU N N 15 119.124 0.083 . . . . . . . 46 GLU N . 50585 1 56 . 1 . 1 47 47 GLY H H 1 8.954 0.022 . . . . . . . 47 GLY H . 50585 1 57 . 1 . 1 47 47 GLY C C 13 170.701 0.178 . . . . . . . 47 GLY C . 50585 1 58 . 1 . 1 47 47 GLY CA C 13 45.032 0.045 . . . . . . . 47 GLY CA . 50585 1 59 . 1 . 1 47 47 GLY N N 15 110.4 0.052 . . . . . . . 47 GLY N . 50585 1 60 . 1 . 1 48 48 VAL H H 1 8.622 0.006 . . . . . . . 48 VAL H . 50585 1 61 . 1 . 1 48 48 VAL C C 13 174.833 0.066 . . . . . . . 48 VAL C . 50585 1 62 . 1 . 1 48 48 VAL CA C 13 61.377 0.08 . . . . . . . 48 VAL CA . 50585 1 63 . 1 . 1 48 48 VAL CB C 13 34.195 0.03 . . . . . . . 48 VAL CB . 50585 1 64 . 1 . 1 48 48 VAL N N 15 127.286 0.129 . . . . . . . 48 VAL N . 50585 1 65 . 1 . 1 49 49 VAL H H 1 8.799 0.019 . . . . . . . 49 VAL H . 50585 1 66 . 1 . 1 49 49 VAL C C 13 173.637 0.065 . . . . . . . 49 VAL C . 50585 1 67 . 1 . 1 49 49 VAL CA C 13 60.535 0.098 . . . . . . . 49 VAL CA . 50585 1 68 . 1 . 1 49 49 VAL CB C 13 36.455 0.046 . . . . . . . 49 VAL CB . 50585 1 69 . 1 . 1 49 49 VAL N N 15 124.904 0.149 . . . . . . . 49 VAL N . 50585 1 70 . 1 . 1 50 50 HIS H H 1 8.87 0.025 . . . . . . . 50 HIS H . 50585 1 71 . 1 . 1 50 50 HIS C C 13 176.742 0.064 . . . . . . . 50 HIS C . 50585 1 72 . 1 . 1 50 50 HIS CA C 13 53.582 0.046 . . . . . . . 50 HIS CA . 50585 1 73 . 1 . 1 50 50 HIS CB C 13 31.738 0.084 . . . . . . . 50 HIS CB . 50585 1 74 . 1 . 1 50 50 HIS N N 15 126.726 0.121 . . . . . . . 50 HIS N . 50585 1 75 . 1 . 1 51 51 GLY H H 1 9.428 0.029 . . . . . . . 51 GLY H . 50585 1 76 . 1 . 1 51 51 GLY C C 13 170.438 0.07 . . . . . . . 51 GLY C . 50585 1 77 . 1 . 1 51 51 GLY CA C 13 48.865 0.07 . . . . . . . 51 GLY CA . 50585 1 78 . 1 . 1 51 51 GLY N N 15 116.12 0.071 . . . . . . . 51 GLY N . 50585 1 79 . 1 . 1 52 52 VAL H H 1 8.96 0.016 . . . . . . . 52 VAL H . 50585 1 80 . 1 . 1 52 52 VAL C C 13 175.681 0.014 . . . . . . . 52 VAL C . 50585 1 81 . 1 . 1 52 52 VAL CA C 13 61.303 0.125 . . . . . . . 52 VAL CA . 50585 1 82 . 1 . 1 52 52 VAL CB C 13 35.633 0.073 . . . . . . . 52 VAL CB . 50585 1 83 . 1 . 1 52 52 VAL N N 15 124.107 0.091 . . . . . . . 52 VAL N . 50585 1 84 . 1 . 1 53 53 ALA H H 1 8.975 0.009 . . . . . . . 53 ALA H . 50585 1 85 . 1 . 1 53 53 ALA C C 13 177.534 0.028 . . . . . . . 53 ALA C . 50585 1 86 . 1 . 1 53 53 ALA CA C 13 51.254 0.045 . . . . . . . 53 ALA CA . 50585 1 87 . 1 . 1 53 53 ALA CB C 13 22.974 0.051 . . . . . . . 53 ALA CB . 50585 1 88 . 1 . 1 53 53 ALA N N 15 130.94 0.071 . . . . . . . 53 ALA N . 50585 1 89 . 1 . 1 54 54 THR H H 1 8.504 0.023 . . . . . . . 54 THR H . 50585 1 90 . 1 . 1 54 54 THR C C 13 172.539 0.083 . . . . . . . 54 THR C . 50585 1 91 . 1 . 1 54 54 THR CA C 13 63.418 0.093 . . . . . . . 54 THR CA . 50585 1 92 . 1 . 1 54 54 THR CB C 13 70.924 0.071 . . . . . . . 54 THR CB . 50585 1 93 . 1 . 1 54 54 THR CG2 C 13 22.561 0 . . . . . . . 54 THR CG2 . 50585 1 94 . 1 . 1 54 54 THR N N 15 121.905 0.04 . . . . . . . 54 THR N . 50585 1 95 . 1 . 1 55 55 VAL H H 1 9.267 0.026 . . . . . . . 55 VAL H . 50585 1 96 . 1 . 1 55 55 VAL C C 13 174.762 0.053 . . . . . . . 55 VAL C . 50585 1 97 . 1 . 1 55 55 VAL CA C 13 60.655 0.081 . . . . . . . 55 VAL CA . 50585 1 98 . 1 . 1 55 55 VAL CB C 13 35.586 0.043 . . . . . . . 55 VAL CB . 50585 1 99 . 1 . 1 55 55 VAL N N 15 126.242 0.054 . . . . . . . 55 VAL N . 50585 1 100 . 1 . 1 56 56 ALA H H 1 8.246 0.027 . . . . . . . 56 ALA H . 50585 1 101 . 1 . 1 56 56 ALA C C 13 176.159 0.053 . . . . . . . 56 ALA C . 50585 1 102 . 1 . 1 56 56 ALA CA C 13 50.858 0.025 . . . . . . . 56 ALA CA . 50585 1 103 . 1 . 1 56 56 ALA CB C 13 23.916 0.061 . . . . . . . 56 ALA CB . 50585 1 104 . 1 . 1 56 56 ALA N N 15 128.762 0.078 . . . . . . . 56 ALA N . 50585 1 105 . 1 . 1 57 57 GLU H H 1 8.382 0.021 . . . . . . . 57 GLU H . 50585 1 106 . 1 . 1 57 57 GLU C C 13 177.378 0.062 . . . . . . . 57 GLU C . 50585 1 107 . 1 . 1 57 57 GLU CA C 13 54.337 0.11 . . . . . . . 57 GLU CA . 50585 1 108 . 1 . 1 57 57 GLU CB C 13 33.062 0.048 . . . . . . . 57 GLU CB . 50585 1 109 . 1 . 1 57 57 GLU CG C 13 36.145 0.074 . . . . . . . 57 GLU CG . 50585 1 110 . 1 . 1 57 57 GLU CD C 13 181.885 0 . . . . . . . 57 GLU CD . 50585 1 111 . 1 . 1 57 57 GLU N N 15 121.417 0.053 . . . . . . . 57 GLU N . 50585 1 112 . 1 . 1 58 58 LYS H H 1 8.502 0.006 . . . . . . . 58 LYS H . 50585 1 113 . 1 . 1 58 58 LYS C C 13 174.867 0.016 . . . . . . . 58 LYS C . 50585 1 114 . 1 . 1 58 58 LYS CA C 13 57.706 0.073 . . . . . . . 58 LYS CA . 50585 1 115 . 1 . 1 58 58 LYS CB C 13 30.357 0.159 . . . . . . . 58 LYS CB . 50585 1 116 . 1 . 1 58 58 LYS N N 15 127.718 0.082 . . . . . . . 58 LYS N . 50585 1 117 . 1 . 1 59 59 THR H H 1 7.215 0.02 . . . . . . . 59 THR H . 50585 1 118 . 1 . 1 59 59 THR C C 13 171.918 0.069 . . . . . . . 59 THR C . 50585 1 119 . 1 . 1 59 59 THR CA C 13 61.779 0.082 . . . . . . . 59 THR CA . 50585 1 120 . 1 . 1 59 59 THR CB C 13 74.91 0.026 . . . . . . . 59 THR CB . 50585 1 121 . 1 . 1 59 59 THR CG2 C 13 20.273 0.031 . . . . . . . 59 THR CG2 . 50585 1 122 . 1 . 1 59 59 THR N N 15 115.823 0.061 . . . . . . . 59 THR N . 50585 1 123 . 1 . 1 60 60 LYS H H 1 8.452 0.016 . . . . . . . 60 LYS H . 50585 1 124 . 1 . 1 60 60 LYS C C 13 174.74 0.029 . . . . . . . 60 LYS C . 50585 1 125 . 1 . 1 60 60 LYS CA C 13 53.782 0.101 . . . . . . . 60 LYS CA . 50585 1 126 . 1 . 1 60 60 LYS CB C 13 37.954 0.013 . . . . . . . 60 LYS CB . 50585 1 127 . 1 . 1 60 60 LYS N N 15 122.831 0.195 . . . . . . . 60 LYS N . 50585 1 128 . 1 . 1 61 61 GLU H H 1 8.142 0.006 . . . . . . . 61 GLU H . 50585 1 129 . 1 . 1 61 61 GLU C C 13 173.488 0.078 . . . . . . . 61 GLU C . 50585 1 130 . 1 . 1 61 61 GLU CA C 13 56.747 0.187 . . . . . . . 61 GLU CA . 50585 1 131 . 1 . 1 61 61 GLU CB C 13 26.569 0.123 . . . . . . . 61 GLU CB . 50585 1 132 . 1 . 1 61 61 GLU CG C 13 37.6 0.026 . . . . . . . 61 GLU CG . 50585 1 133 . 1 . 1 61 61 GLU CD C 13 183.56 0.027 . . . . . . . 61 GLU CD . 50585 1 134 . 1 . 1 61 61 GLU N N 15 116.965 0.113 . . . . . . . 61 GLU N . 50585 1 135 . 1 . 1 62 62 GLN H H 1 8.162 0.024 . . . . . . . 62 GLN H . 50585 1 136 . 1 . 1 62 62 GLN C C 13 173.506 0.14 . . . . . . . 62 GLN C . 50585 1 137 . 1 . 1 62 62 GLN CA C 13 53.831 0.039 . . . . . . . 62 GLN CA . 50585 1 138 . 1 . 1 62 62 GLN CB C 13 33.256 0.061 . . . . . . . 62 GLN CB . 50585 1 139 . 1 . 1 62 62 GLN N N 15 122.37 0.075 . . . . . . . 62 GLN N . 50585 1 140 . 1 . 1 63 63 VAL H H 1 9.616 0.021 . . . . . . . 63 VAL H . 50585 1 141 . 1 . 1 63 63 VAL C C 13 174.652 0.12 . . . . . . . 63 VAL C . 50585 1 142 . 1 . 1 63 63 VAL CA C 13 60.429 0.084 . . . . . . . 63 VAL CA . 50585 1 143 . 1 . 1 63 63 VAL CB C 13 36.292 0.074 . . . . . . . 63 VAL CB . 50585 1 144 . 1 . 1 63 63 VAL N N 15 128.195 0.093 . . . . . . . 63 VAL N . 50585 1 145 . 1 . 1 64 64 THR H H 1 9.227 0.014 . . . . . . . 64 THR H . 50585 1 146 . 1 . 1 64 64 THR C C 13 172.702 0.014 . . . . . . . 64 THR C . 50585 1 147 . 1 . 1 64 64 THR CA C 13 58.148 0.079 . . . . . . . 64 THR CA . 50585 1 148 . 1 . 1 64 64 THR CB C 13 72.05 0.119 . . . . . . . 64 THR CB . 50585 1 149 . 1 . 1 64 64 THR CG2 C 13 22.083 0 . . . . . . . 64 THR CG2 . 50585 1 150 . 1 . 1 64 64 THR N N 15 115.134 0.129 . . . . . . . 64 THR N . 50585 1 151 . 1 . 1 65 65 ASN H H 1 8.451 0.012 . . . . . . . 65 ASN H . 50585 1 152 . 1 . 1 65 65 ASN C C 13 174.556 0.09 . . . . . . . 65 ASN C . 50585 1 153 . 1 . 1 65 65 ASN CA C 13 52.904 0.156 . . . . . . . 65 ASN CA . 50585 1 154 . 1 . 1 65 65 ASN CB C 13 44.498 0.185 . . . . . . . 65 ASN CB . 50585 1 155 . 1 . 1 65 65 ASN CG C 13 179.534 0 . . . . . . . 65 ASN CG . 50585 1 156 . 1 . 1 65 65 ASN N N 15 119.006 0.114 . . . . . . . 65 ASN N . 50585 1 157 . 1 . 1 66 66 VAL H H 1 8.157 0.024 . . . . . . . 66 VAL H . 50585 1 158 . 1 . 1 66 66 VAL C C 13 174.904 0.108 . . . . . . . 66 VAL C . 50585 1 159 . 1 . 1 66 66 VAL CA C 13 61.294 0.043 . . . . . . . 66 VAL CA . 50585 1 160 . 1 . 1 66 66 VAL CB C 13 36.107 0.056 . . . . . . . 66 VAL CB . 50585 1 161 . 1 . 1 66 66 VAL N N 15 127.657 0.054 . . . . . . . 66 VAL N . 50585 1 162 . 1 . 1 67 67 GLY H H 1 8.859 0.018 . . . . . . . 67 GLY H . 50585 1 163 . 1 . 1 67 67 GLY C C 13 171.597 0.068 . . . . . . . 67 GLY C . 50585 1 164 . 1 . 1 67 67 GLY CA C 13 44.557 0.04 . . . . . . . 67 GLY CA . 50585 1 165 . 1 . 1 67 67 GLY N N 15 113.644 0.093 . . . . . . . 67 GLY N . 50585 1 166 . 1 . 1 68 68 GLY H H 1 8.128 0.022 . . . . . . . 68 GLY H . 50585 1 167 . 1 . 1 68 68 GLY C C 13 170.102 0 . . . . . . . 68 GLY C . 50585 1 168 . 1 . 1 68 68 GLY CA C 13 45.09 0.03 . . . . . . . 68 GLY CA . 50585 1 169 . 1 . 1 68 68 GLY N N 15 107.03 0.1 . . . . . . . 68 GLY N . 50585 1 170 . 1 . 1 69 69 ALA H H 1 9.053 0.018 . . . . . . . 69 ALA H . 50585 1 171 . 1 . 1 69 69 ALA C C 13 174.552 0.041 . . . . . . . 69 ALA C . 50585 1 172 . 1 . 1 69 69 ALA CA C 13 49.459 0.076 . . . . . . . 69 ALA CA . 50585 1 173 . 1 . 1 69 69 ALA CB C 13 19.607 0.081 . . . . . . . 69 ALA CB . 50585 1 174 . 1 . 1 69 69 ALA N N 15 127.664 0.054 . . . . . . . 69 ALA N . 50585 1 175 . 1 . 1 70 70 VAL H H 1 8.645 0.024 . . . . . . . 70 VAL H . 50585 1 176 . 1 . 1 70 70 VAL C C 13 175.13 0.187 . . . . . . . 70 VAL C . 50585 1 177 . 1 . 1 70 70 VAL CA C 13 60.886 0.081 . . . . . . . 70 VAL CA . 50585 1 178 . 1 . 1 70 70 VAL CB C 13 34.175 0.031 . . . . . . . 70 VAL CB . 50585 1 179 . 1 . 1 70 70 VAL N N 15 123.311 0.085 . . . . . . . 70 VAL N . 50585 1 180 . 1 . 1 71 71 VAL H H 1 9.281 0.03 . . . . . . . 71 VAL H . 50585 1 181 . 1 . 1 71 71 VAL C C 13 174.309 0.086 . . . . . . . 71 VAL C . 50585 1 182 . 1 . 1 71 71 VAL CA C 13 60.664 0.132 . . . . . . . 71 VAL CA . 50585 1 183 . 1 . 1 71 71 VAL CB C 13 34.175 0.033 . . . . . . . 71 VAL CB . 50585 1 184 . 1 . 1 71 71 VAL N N 15 131.185 0.087 . . . . . . . 71 VAL N . 50585 1 185 . 1 . 1 72 72 THR H H 1 8.949 0.045 . . . . . . . 72 THR H . 50585 1 186 . 1 . 1 72 72 THR C C 13 173.042 0.035 . . . . . . . 72 THR C . 50585 1 187 . 1 . 1 72 72 THR CA C 13 60.462 0.103 . . . . . . . 72 THR CA . 50585 1 188 . 1 . 1 72 72 THR CB C 13 70.303 0.078 . . . . . . . 72 THR CB . 50585 1 189 . 1 . 1 72 72 THR CG2 C 13 23.049 0 . . . . . . . 72 THR CG2 . 50585 1 190 . 1 . 1 72 72 THR N N 15 124.596 0.059 . . . . . . . 72 THR N . 50585 1 191 . 1 . 1 73 73 GLY H H 1 9.257 0.015 . . . . . . . 73 GLY H . 50585 1 192 . 1 . 1 73 73 GLY C C 13 173.722 0.02 . . . . . . . 73 GLY C . 50585 1 193 . 1 . 1 73 73 GLY CA C 13 47.606 0.072 . . . . . . . 73 GLY CA . 50585 1 194 . 1 . 1 73 73 GLY N N 15 113.076 0.086 . . . . . . . 73 GLY N . 50585 1 195 . 1 . 1 74 74 VAL H H 1 8.274 0.027 . . . . . . . 74 VAL H . 50585 1 196 . 1 . 1 74 74 VAL C C 13 178.014 0.047 . . . . . . . 74 VAL C . 50585 1 197 . 1 . 1 74 74 VAL CA C 13 68.772 0.073 . . . . . . . 74 VAL CA . 50585 1 198 . 1 . 1 74 74 VAL CB C 13 29.299 0.051 . . . . . . . 74 VAL CB . 50585 1 199 . 1 . 1 74 74 VAL CG1 C 13 22.362 0.009 . . . . . . . 74 VAL CG1 . 50585 1 200 . 1 . 1 74 74 VAL N N 15 118.725 0.096 . . . . . . . 74 VAL N . 50585 1 201 . 1 . 1 75 75 THR H H 1 8.796 0.026 . . . . . . . 75 THR H . 50585 1 202 . 1 . 1 75 75 THR C C 13 171.822 0.015 . . . . . . . 75 THR C . 50585 1 203 . 1 . 1 75 75 THR CA C 13 62.602 0.071 . . . . . . . 75 THR CA . 50585 1 204 . 1 . 1 75 75 THR CB C 13 68.945 0.072 . . . . . . . 75 THR CB . 50585 1 205 . 1 . 1 75 75 THR CG2 C 13 21.642 0 . . . . . . . 75 THR CG2 . 50585 1 206 . 1 . 1 75 75 THR N N 15 119.413 0.069 . . . . . . . 75 THR N . 50585 1 207 . 1 . 1 76 76 ALA H H 1 9.509 0.02 . . . . . . . 76 ALA H . 50585 1 208 . 1 . 1 76 76 ALA C C 13 174.441 0.108 . . . . . . . 76 ALA C . 50585 1 209 . 1 . 1 76 76 ALA CA C 13 50.328 0.033 . . . . . . . 76 ALA CA . 50585 1 210 . 1 . 1 76 76 ALA CB C 13 21.861 0.098 . . . . . . . 76 ALA CB . 50585 1 211 . 1 . 1 76 76 ALA N N 15 132.605 0.061 . . . . . . . 76 ALA N . 50585 1 212 . 1 . 1 77 77 VAL H H 1 8.893 0.023 . . . . . . . 77 VAL H . 50585 1 213 . 1 . 1 77 77 VAL C C 13 172.963 0.041 . . . . . . . 77 VAL C . 50585 1 214 . 1 . 1 77 77 VAL CA C 13 60.038 0.075 . . . . . . . 77 VAL CA . 50585 1 215 . 1 . 1 77 77 VAL CB C 13 36.004 0.039 . . . . . . . 77 VAL CB . 50585 1 216 . 1 . 1 77 77 VAL N N 15 121.678 0.104 . . . . . . . 77 VAL N . 50585 1 217 . 1 . 1 78 78 ALA H H 1 9.232 0.009 . . . . . . . 78 ALA H . 50585 1 218 . 1 . 1 78 78 ALA C C 13 174.836 0.081 . . . . . . . 78 ALA C . 50585 1 219 . 1 . 1 78 78 ALA CA C 13 49.789 0.042 . . . . . . . 78 ALA CA . 50585 1 220 . 1 . 1 78 78 ALA CB C 13 21.513 0.031 . . . . . . . 78 ALA CB . 50585 1 221 . 1 . 1 78 78 ALA N N 15 129.395 0.092 . . . . . . . 78 ALA N . 50585 1 222 . 1 . 1 79 79 GLN H H 1 8.77 0.024 . . . . . . . 79 GLN H . 50585 1 223 . 1 . 1 79 79 GLN C C 13 175.373 0.066 . . . . . . . 79 GLN C . 50585 1 224 . 1 . 1 79 79 GLN CA C 13 53.249 0.044 . . . . . . . 79 GLN CA . 50585 1 225 . 1 . 1 79 79 GLN CB C 13 34.361 0.035 . . . . . . . 79 GLN CB . 50585 1 226 . 1 . 1 79 79 GLN CD C 13 179.812 0 . . . . . . . 79 GLN CD . 50585 1 227 . 1 . 1 79 79 GLN N N 15 124.774 0.041 . . . . . . . 79 GLN N . 50585 1 228 . 1 . 1 80 80 LYS H H 1 9.055 0.013 . . . . . . . 80 LYS H . 50585 1 229 . 1 . 1 80 80 LYS C C 13 176.15 0.041 . . . . . . . 80 LYS C . 50585 1 230 . 1 . 1 80 80 LYS CA C 13 57.463 0.045 . . . . . . . 80 LYS CA . 50585 1 231 . 1 . 1 80 80 LYS CB C 13 29.332 0.096 . . . . . . . 80 LYS CB . 50585 1 232 . 1 . 1 80 80 LYS N N 15 126.86 0.147 . . . . . . . 80 LYS N . 50585 1 233 . 1 . 1 81 81 THR H H 1 7.468 0.012 . . . . . . . 81 THR H . 50585 1 234 . 1 . 1 81 81 THR C C 13 173.594 0 . . . . . . . 81 THR C . 50585 1 235 . 1 . 1 81 81 THR CA C 13 67.642 0.118 . . . . . . . 81 THR CA . 50585 1 236 . 1 . 1 81 81 THR CB C 13 67.363 0.116 . . . . . . . 81 THR CB . 50585 1 237 . 1 . 1 81 81 THR CG2 C 13 21.879 0.009 . . . . . . . 81 THR CG2 . 50585 1 238 . 1 . 1 81 81 THR N N 15 119.153 0.12 . . . . . . . 81 THR N . 50585 1 239 . 1 . 1 82 82 VAL CA C 13 60.891 0.017 . . . . . . . 82 VAL CA . 50585 1 240 . 1 . 1 82 82 VAL CB C 13 32.565 0.087 . . . . . . . 82 VAL CB . 50585 1 241 . 1 . 1 83 83 GLU H H 1 8.794 0.029 . . . . . . . 83 GLU H . 50585 1 242 . 1 . 1 83 83 GLU C C 13 173.771 0.052 . . . . . . . 83 GLU C . 50585 1 243 . 1 . 1 83 83 GLU CA C 13 55.386 0.142 . . . . . . . 83 GLU CA . 50585 1 244 . 1 . 1 83 83 GLU CB C 13 31.226 0.811 . . . . . . . 83 GLU CB . 50585 1 245 . 1 . 1 83 83 GLU CG C 13 37.14 0.034 . . . . . . . 83 GLU CG . 50585 1 246 . 1 . 1 83 83 GLU N N 15 121.773 0.194 . . . . . . . 83 GLU N . 50585 1 247 . 1 . 1 84 84 GLY H H 1 9.413 0.023 . . . . . . . 84 GLY H . 50585 1 248 . 1 . 1 84 84 GLY C C 13 172.777 0.027 . . . . . . . 84 GLY C . 50585 1 249 . 1 . 1 84 84 GLY CA C 13 44.649 0.055 . . . . . . . 84 GLY CA . 50585 1 250 . 1 . 1 84 84 GLY N N 15 112.651 0.096 . . . . . . . 84 GLY N . 50585 1 251 . 1 . 1 85 85 ALA H H 1 8.841 0.026 . . . . . . . 85 ALA H . 50585 1 252 . 1 . 1 85 85 ALA C C 13 174.72 0.064 . . . . . . . 85 ALA C . 50585 1 253 . 1 . 1 85 85 ALA CA C 13 49.867 0.172 . . . . . . . 85 ALA CA . 50585 1 254 . 1 . 1 85 85 ALA CB C 13 24.127 0.01 . . . . . . . 85 ALA CB . 50585 1 255 . 1 . 1 85 85 ALA N N 15 129.683 0.092 . . . . . . . 85 ALA N . 50585 1 256 . 1 . 1 86 86 GLY H H 1 8.985 0.012 . . . . . . . 86 GLY H . 50585 1 257 . 1 . 1 86 86 GLY CA C 13 44.321 0.136 . . . . . . . 86 GLY CA . 50585 1 258 . 1 . 1 86 86 GLY N N 15 108.895 0.066 . . . . . . . 86 GLY N . 50585 1 259 . 1 . 1 87 87 SER H H 1 8.471 0.02 . . . . . . . 87 SER H . 50585 1 260 . 1 . 1 87 87 SER C C 13 173.792 0 . . . . . . . 87 SER C . 50585 1 261 . 1 . 1 87 87 SER CA C 13 56.171 0.103 . . . . . . . 87 SER CA . 50585 1 262 . 1 . 1 87 87 SER CB C 13 66.594 0.115 . . . . . . . 87 SER CB . 50585 1 263 . 1 . 1 87 87 SER N N 15 117.408 0.08 . . . . . . . 87 SER N . 50585 1 264 . 1 . 1 88 88 ILE H H 1 8.776 0.011 . . . . . . . 88 ILE H . 50585 1 265 . 1 . 1 88 88 ILE CA C 13 60.194 0.188 . . . . . . . 88 ILE CA . 50585 1 266 . 1 . 1 88 88 ILE CB C 13 42.426 0.198 . . . . . . . 88 ILE CB . 50585 1 267 . 1 . 1 88 88 ILE CG1 C 13 27.035 0.002 . . . . . . . 88 ILE CG1 . 50585 1 268 . 1 . 1 88 88 ILE CG2 C 13 17.774 0.146 . . . . . . . 88 ILE CG2 . 50585 1 269 . 1 . 1 88 88 ILE CD1 C 13 15.469 0.013 . . . . . . . 88 ILE CD1 . 50585 1 270 . 1 . 1 88 88 ILE N N 15 121.604 0.064 . . . . . . . 88 ILE N . 50585 1 271 . 1 . 1 89 89 ALA H H 1 9.515 0.023 . . . . . . . 89 ALA H . 50585 1 272 . 1 . 1 89 89 ALA C C 13 176.188 0 . . . . . . . 89 ALA C . 50585 1 273 . 1 . 1 89 89 ALA CA C 13 50.947 0.123 . . . . . . . 89 ALA CA . 50585 1 274 . 1 . 1 89 89 ALA CB C 13 23.606 0.143 . . . . . . . 89 ALA CB . 50585 1 275 . 1 . 1 89 89 ALA N N 15 132.666 0.039 . . . . . . . 89 ALA N . 50585 1 276 . 1 . 1 90 90 ALA H H 1 8.397 0.01 . . . . . . . 90 ALA H . 50585 1 277 . 1 . 1 90 90 ALA C C 13 175.105 0 . . . . . . . 90 ALA C . 50585 1 278 . 1 . 1 90 90 ALA CA C 13 50.873 0.045 . . . . . . . 90 ALA CA . 50585 1 279 . 1 . 1 90 90 ALA CB C 13 23.127 0 . . . . . . . 90 ALA CB . 50585 1 280 . 1 . 1 90 90 ALA N N 15 124.336 0.083 . . . . . . . 90 ALA N . 50585 1 281 . 1 . 1 91 91 ALA H H 1 8.928 0.026 . . . . . . . 91 ALA H . 50585 1 282 . 1 . 1 91 91 ALA C C 13 174.883 0.104 . . . . . . . 91 ALA C . 50585 1 283 . 1 . 1 91 91 ALA CA C 13 50.443 0.064 . . . . . . . 91 ALA CA . 50585 1 284 . 1 . 1 91 91 ALA CB C 13 20.177 0.021 . . . . . . . 91 ALA CB . 50585 1 285 . 1 . 1 91 91 ALA N N 15 129.012 0.156 . . . . . . . 91 ALA N . 50585 1 286 . 1 . 1 92 92 THR H H 1 8.932 0.016 . . . . . . . 92 THR H . 50585 1 287 . 1 . 1 92 92 THR C C 13 173.007 0.09 . . . . . . . 92 THR C . 50585 1 288 . 1 . 1 92 92 THR CA C 13 60.636 0.057 . . . . . . . 92 THR CA . 50585 1 289 . 1 . 1 92 92 THR CB C 13 71.315 0.071 . . . . . . . 92 THR CB . 50585 1 290 . 1 . 1 92 92 THR CG2 C 13 22.278 0 . . . . . . . 92 THR CG2 . 50585 1 291 . 1 . 1 92 92 THR N N 15 122.529 0.076 . . . . . . . 92 THR N . 50585 1 292 . 1 . 1 93 93 GLY H H 1 9.27 0.006 . . . . . . . 93 GLY H . 50585 1 293 . 1 . 1 93 93 GLY C C 13 170.667 0.014 . . . . . . . 93 GLY C . 50585 1 294 . 1 . 1 93 93 GLY CA C 13 46.201 0.064 . . . . . . . 93 GLY CA . 50585 1 295 . 1 . 1 93 93 GLY N N 15 111.751 0.124 . . . . . . . 93 GLY N . 50585 1 296 . 1 . 1 94 94 PHE H H 1 7.356 0.021 . . . . . . . 94 PHE H . 50585 1 297 . 1 . 1 94 94 PHE C C 13 172.779 0.082 . . . . . . . 94 PHE C . 50585 1 298 . 1 . 1 94 94 PHE CA C 13 54.812 0.072 . . . . . . . 94 PHE CA . 50585 1 299 . 1 . 1 94 94 PHE CB C 13 39.451 0.172 . . . . . . . 94 PHE CB . 50585 1 300 . 1 . 1 94 94 PHE N N 15 112.014 0.156 . . . . . . . 94 PHE N . 50585 1 301 . 1 . 1 95 95 VAL H H 1 8.219 0.025 . . . . . . . 95 VAL H . 50585 1 302 . 1 . 1 95 95 VAL CA C 13 60.379 0.092 . . . . . . . 95 VAL CA . 50585 1 303 . 1 . 1 95 95 VAL CB C 13 35.93 0.115 . . . . . . . 95 VAL CB . 50585 1 304 . 1 . 1 95 95 VAL N N 15 118.357 0.051 . . . . . . . 95 VAL N . 50585 1 stop_ save_