data_53372 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53372 _Entry.Title ; Chemical shift assignments for the intrinsically disordered C-terminus of a-synuclein wild-type fibrils ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-09-23 _Entry.Accession_date 2025-09-23 _Entry.Last_release_date 2025-09-23 _Entry.Original_release_date 2025-09-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 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 Sayuri Pacheco . . . . 53372 2 Dhanya 'Sathiavals Reselammal' . . . . 53372 3 Ansgar Siemer . . . . 53372 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53372 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 51 53372 '15N chemical shifts' 25 53372 '1H chemical shifts' 65 53372 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-08-03 . original BMRB . 53372 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53372 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 41614174 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Phosphorylation of a-Synuclein Fibrils at S129 Changes DNAJB1 Binding as Probed by Solid-State NMR ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'JACS Au' _Citation.Journal_name_full . _Citation.Journal_volume 6 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2691-3704 _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 343 _Citation.Page_last 356 _Citation.Year 2026 _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 Sayuri Pacheco . . . . 53372 1 2 Dhanya 'Sathiavals Reselammal' . . . . 53372 1 3 Shanlong Li . . . . 53372 1 4 Qingya Zhang . . . . 53372 1 5 Gauri Velloor . . . . 53372 1 6 Jianhan Chen . . . . 53372 1 7 Ansgar Siemer . . . . 53372 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Amyloid fibrils, Alpha-synuclein, intrinsically disordered region' 53372 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53372 _Assembly.ID 1 _Assembly.Name 'a-synuclein fibril' _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 a-synuclein 1 $entity_1 . . yes native no no . . . 53372 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53372 _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP 'UniProtKB accession: P37840' . Alpha-synuclein . . . . . . . . . . . . . . 53372 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 53372 1 2 . ASP . 53372 1 3 . VAL . 53372 1 4 . PHE . 53372 1 5 . MET . 53372 1 6 . LYS . 53372 1 7 . GLY . 53372 1 8 . LEU . 53372 1 9 . SER . 53372 1 10 . LYS . 53372 1 11 . ALA . 53372 1 12 . LYS . 53372 1 13 . GLU . 53372 1 14 . GLY . 53372 1 15 . VAL . 53372 1 16 . VAL . 53372 1 17 . ALA . 53372 1 18 . ALA . 53372 1 19 . ALA . 53372 1 20 . GLU . 53372 1 21 . LYS . 53372 1 22 . THR . 53372 1 23 . LYS . 53372 1 24 . GLN . 53372 1 25 . GLY . 53372 1 26 . VAL . 53372 1 27 . ALA . 53372 1 28 . GLU . 53372 1 29 . ALA . 53372 1 30 . ALA . 53372 1 31 . GLY . 53372 1 32 . LYS . 53372 1 33 . THR . 53372 1 34 . LYS . 53372 1 35 . GLU . 53372 1 36 . GLY . 53372 1 37 . VAL . 53372 1 38 . LEU . 53372 1 39 . TYR . 53372 1 40 . VAL . 53372 1 41 . GLY . 53372 1 42 . SER . 53372 1 43 . LYS . 53372 1 44 . THR . 53372 1 45 . LYS . 53372 1 46 . GLU . 53372 1 47 . GLY . 53372 1 48 . VAL . 53372 1 49 . VAL . 53372 1 50 . HIS . 53372 1 51 . GLY . 53372 1 52 . VAL . 53372 1 53 . ALA . 53372 1 54 . THR . 53372 1 55 . VAL . 53372 1 56 . ALA . 53372 1 57 . GLU . 53372 1 58 . LYS . 53372 1 59 . THR . 53372 1 60 . LYS . 53372 1 61 . GLU . 53372 1 62 . GLN . 53372 1 63 . VAL . 53372 1 64 . THR . 53372 1 65 . ASN . 53372 1 66 . VAL . 53372 1 67 . GLY . 53372 1 68 . GLY . 53372 1 69 . ALA . 53372 1 70 . VAL . 53372 1 71 . VAL . 53372 1 72 . THR . 53372 1 73 . GLY . 53372 1 74 . VAL . 53372 1 75 . THR . 53372 1 76 . ALA . 53372 1 77 . VAL . 53372 1 78 . ALA . 53372 1 79 . GLN . 53372 1 80 . LYS . 53372 1 81 . THR . 53372 1 82 . VAL . 53372 1 83 . GLU . 53372 1 84 . GLY . 53372 1 85 . ALA . 53372 1 86 . GLY . 53372 1 87 . SER . 53372 1 88 . ILE . 53372 1 89 . ALA . 53372 1 90 . ALA . 53372 1 91 . ALA . 53372 1 92 . THR . 53372 1 93 . GLY . 53372 1 94 . PHE . 53372 1 95 . VAL . 53372 1 96 . LYS . 53372 1 97 . LYS . 53372 1 98 . ASP . 53372 1 99 . GLN . 53372 1 100 . LEU . 53372 1 101 . GLY . 53372 1 102 . LYS . 53372 1 103 . ASN . 53372 1 104 . GLU . 53372 1 105 . GLU . 53372 1 106 . GLY . 53372 1 107 . ALA . 53372 1 108 . PRO . 53372 1 109 . GLN . 53372 1 110 . GLU . 53372 1 111 . GLY . 53372 1 112 . ILE . 53372 1 113 . LEU . 53372 1 114 . GLU . 53372 1 115 . ASP . 53372 1 116 . MET . 53372 1 117 . PRO . 53372 1 118 . VAL . 53372 1 119 . ASP . 53372 1 120 . PRO . 53372 1 121 . ASP . 53372 1 122 . ASN . 53372 1 123 . GLU . 53372 1 124 . ALA . 53372 1 125 . TYR . 53372 1 126 . GLU . 53372 1 127 . MET . 53372 1 128 . PRO . 53372 1 129 . SER . 53372 1 130 . GLU . 53372 1 131 . GLU . 53372 1 132 . GLY . 53372 1 133 . TYR . 53372 1 134 . GLN . 53372 1 135 . ASP . 53372 1 136 . TYR . 53372 1 137 . GLU . 53372 1 138 . PRO . 53372 1 139 . GLU . 53372 1 140 . ALA . 53372 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 53372 1 . ASP 2 2 53372 1 . VAL 3 3 53372 1 . PHE 4 4 53372 1 . MET 5 5 53372 1 . LYS 6 6 53372 1 . GLY 7 7 53372 1 . LEU 8 8 53372 1 . SER 9 9 53372 1 . LYS 10 10 53372 1 . ALA 11 11 53372 1 . LYS 12 12 53372 1 . GLU 13 13 53372 1 . GLY 14 14 53372 1 . VAL 15 15 53372 1 . VAL 16 16 53372 1 . ALA 17 17 53372 1 . ALA 18 18 53372 1 . ALA 19 19 53372 1 . GLU 20 20 53372 1 . LYS 21 21 53372 1 . THR 22 22 53372 1 . LYS 23 23 53372 1 . GLN 24 24 53372 1 . GLY 25 25 53372 1 . VAL 26 26 53372 1 . ALA 27 27 53372 1 . GLU 28 28 53372 1 . ALA 29 29 53372 1 . ALA 30 30 53372 1 . GLY 31 31 53372 1 . LYS 32 32 53372 1 . THR 33 33 53372 1 . LYS 34 34 53372 1 . GLU 35 35 53372 1 . GLY 36 36 53372 1 . VAL 37 37 53372 1 . LEU 38 38 53372 1 . TYR 39 39 53372 1 . VAL 40 40 53372 1 . GLY 41 41 53372 1 . SER 42 42 53372 1 . LYS 43 43 53372 1 . THR 44 44 53372 1 . LYS 45 45 53372 1 . GLU 46 46 53372 1 . GLY 47 47 53372 1 . VAL 48 48 53372 1 . VAL 49 49 53372 1 . HIS 50 50 53372 1 . GLY 51 51 53372 1 . VAL 52 52 53372 1 . ALA 53 53 53372 1 . THR 54 54 53372 1 . VAL 55 55 53372 1 . ALA 56 56 53372 1 . GLU 57 57 53372 1 . LYS 58 58 53372 1 . THR 59 59 53372 1 . LYS 60 60 53372 1 . GLU 61 61 53372 1 . GLN 62 62 53372 1 . VAL 63 63 53372 1 . THR 64 64 53372 1 . ASN 65 65 53372 1 . VAL 66 66 53372 1 . GLY 67 67 53372 1 . GLY 68 68 53372 1 . ALA 69 69 53372 1 . VAL 70 70 53372 1 . VAL 71 71 53372 1 . THR 72 72 53372 1 . GLY 73 73 53372 1 . VAL 74 74 53372 1 . THR 75 75 53372 1 . ALA 76 76 53372 1 . VAL 77 77 53372 1 . ALA 78 78 53372 1 . GLN 79 79 53372 1 . LYS 80 80 53372 1 . THR 81 81 53372 1 . VAL 82 82 53372 1 . GLU 83 83 53372 1 . GLY 84 84 53372 1 . ALA 85 85 53372 1 . GLY 86 86 53372 1 . SER 87 87 53372 1 . ILE 88 88 53372 1 . ALA 89 89 53372 1 . ALA 90 90 53372 1 . ALA 91 91 53372 1 . THR 92 92 53372 1 . GLY 93 93 53372 1 . PHE 94 94 53372 1 . VAL 95 95 53372 1 . LYS 96 96 53372 1 . LYS 97 97 53372 1 . ASP 98 98 53372 1 . GLN 99 99 53372 1 . LEU 100 100 53372 1 . GLY 101 101 53372 1 . LYS 102 102 53372 1 . ASN 103 103 53372 1 . GLU 104 104 53372 1 . GLU 105 105 53372 1 . GLY 106 106 53372 1 . ALA 107 107 53372 1 . PRO 108 108 53372 1 . GLN 109 109 53372 1 . GLU 110 110 53372 1 . GLY 111 111 53372 1 . ILE 112 112 53372 1 . LEU 113 113 53372 1 . GLU 114 114 53372 1 . ASP 115 115 53372 1 . MET 116 116 53372 1 . PRO 117 117 53372 1 . VAL 118 118 53372 1 . ASP 119 119 53372 1 . PRO 120 120 53372 1 . ASP 121 121 53372 1 . ASN 122 122 53372 1 . GLU 123 123 53372 1 . ALA 124 124 53372 1 . TYR 125 125 53372 1 . GLU 126 126 53372 1 . MET 127 127 53372 1 . PRO 128 128 53372 1 . SER 129 129 53372 1 . GLU 130 130 53372 1 . GLU 131 131 53372 1 . GLY 132 132 53372 1 . TYR 133 133 53372 1 . GLN 134 134 53372 1 . ASP 135 135 53372 1 . TYR 136 136 53372 1 . GLU 137 137 53372 1 . PRO 138 138 53372 1 . GLU 139 139 53372 1 . ALA 140 140 53372 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 53372 _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 . . . . . . . . . . . . . 53372 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 53372 _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 . . PRK172 . . . 53372 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53372 _Sample.ID 1 _Sample.Name '13C-15N Uniformly labelled a-synuclein fibrils in water' _Sample.Type 'Protein fibrils in water' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system 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 'a-synuclein fibril' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 3.4 . . mg . . . . 53372 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 53372 _Sample_condition_list.ID 1 _Sample_condition_list.Name '0_deg_Celsius condition' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 53372 1 temperature 273 . K 53372 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53372 _Software.ID 1 _Software.Type . _Software.Name VNMRj _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53372 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53372 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53372 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53372 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53372 3 'data analysis' . 53372 3 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 53372 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Agilent 600 MHz' _NMR_spectrometer.Details 'T3 1.6 mm probe, operating at 25 kHz magic angle spinning' _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '600 MHz' 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 53372 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' yes no no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53372 1 2 '3D HNCA' yes yes no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53372 1 3 '3D HNCOCA' yes yes no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53372 1 4 '2D 1H-13C HETCOR' yes no no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53372 1 5 '2D 13C-13C TOCSY' yes no no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53372 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-15N HSQC' 13C15_aSynWT_HSQC.fid.zip . 'Time-domain (raw spectral data)' . . 53372 1 2 '3D HNCA' 13C15N_aSynWT_HNCA.fid.zip . 'Time-domain (raw spectral data)' . . 53372 1 3 '3D HNCOCA' 13C15N_aSynWT_HNcoCA.fid.zip . 'Time-domain (raw spectral data)' . . 53372 1 4 '2D 1H-13C HETCOR' 13C15N_aSynWT_Inept_hertcor.fid.zip . 'Time-domain (raw spectral data)' . . 53372 1 5 '2D 13C-13C TOCSY' 13C15N_aSynWT_inept_tocsy.fid.zip . 'Time-domain (raw spectral data)' . . 53372 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 53372 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Referenced_with_water_and_adamantane _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 adamantane 'methyl carbon' . . . . ppm 38.48 external direct 1.0 . . . . . 53372 1 H 1 water protons . . . . ppm 5.012 internal direct 1.0 . . . . . 53372 1 N 15 water protons . . . . ppm 5.012 internal indirect 0.101329118 . . . . . 53372 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 53372 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name aSynWT_fibril_disordered_C-terminus_assignment _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 53372 1 2 '3D HNCA' . . . 53372 1 3 '3D HNCOCA' . . . 53372 1 4 '2D 1H-13C HETCOR' . . . 53372 1 5 '2D 13C-13C TOCSY' . . . 53372 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 53372 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 . 1 109 109 GLN H H 1 8.701 0.000 . . . . . . . 109 GLN H . 53372 1 2 . 1 . 1 109 109 GLN CA C 13 55.710 0.000 . . . . . . . 109 GLN CA . 53372 1 3 . 1 . 1 109 109 GLN CG C 13 33.620 0.000 . . . . . . . 109 GLN CG . 53372 1 4 . 1 . 1 109 109 GLN N N 15 121.476 0.000 . . . . . . . 109 GLN N . 53372 1 5 . 1 . 1 110 110 GLU H H 1 8.642 0.000 . . . . . . . 110 GLU H . 53372 1 6 . 1 . 1 110 110 GLU HA H 1 4.335 0.000 . . . . . . . 110 GLU HA . 53372 1 7 . 1 . 1 110 110 GLU CA C 13 56.650 0.000 . . . . . . . 110 GLU CA . 53372 1 8 . 1 . 1 110 110 GLU CB C 13 29.193 0.000 . . . . . . . 110 GLU CB . 53372 1 9 . 1 . 1 110 110 GLU CG C 13 36.355 0.000 . . . . . . . 110 GLU CG . 53372 1 10 . 1 . 1 110 110 GLU N N 15 122.811 0.000 . . . . . . . 110 GLU N . 53372 1 11 . 1 . 1 111 111 GLY H H 1 8.598 0.000 . . . . . . . 111 GLY H . 53372 1 12 . 1 . 1 111 111 GLY HA2 H 1 4.006 0.000 . . . . . . . 111 GLY HA . 53372 1 13 . 1 . 1 111 111 GLY HA3 H 1 4.006 0.000 . . . . . . . 111 GLY HA . 53372 1 14 . 1 . 1 111 111 GLY CA C 13 45.314 0.000 . . . . . . . 111 GLY CA . 53372 1 15 . 1 . 1 111 111 GLY N N 15 110.530 0.000 . . . . . . . 111 GLY N . 53372 1 16 . 1 . 1 112 112 ILE H H 1 8.021 0.000 . . . . . . . 112 ILE H . 53372 1 17 . 1 . 1 112 112 ILE HA H 1 4.147 0.000 . . . . . . . 112 ILE HA . 53372 1 18 . 1 . 1 112 112 ILE CA C 13 62.472 0.000 . . . . . . . 112 ILE CA . 53372 1 19 . 1 . 1 112 112 ILE N N 15 120.018 0.000 . . . . . . . 112 ILE N . 53372 1 20 . 1 . 1 113 113 LEU H H 1 8.528 0.000 . . . . . . . 113 LEU H . 53372 1 21 . 1 . 1 113 113 LEU CA C 13 54.967 0.000 . . . . . . . 113 LEU CA . 53372 1 22 . 1 . 1 113 113 LEU N N 15 127.400 0.000 . . . . . . . 113 LEU N . 53372 1 23 . 1 . 1 118 118 VAL H H 1 8.416 0.000 . . . . . . . 118 VAL H . 53372 1 24 . 1 . 1 118 118 VAL HA H 1 4.148 0.000 . . . . . . . 118 VAL HA . 53372 1 25 . 1 . 1 118 118 VAL HB H 1 2.101 0.000 . . . . . . . 118 VAL HB . 53372 1 26 . 1 . 1 118 118 VAL HG21 H 1 1.271 0.000 . . . . . . . 118 VAL HG2 . 53372 1 27 . 1 . 1 118 118 VAL HG22 H 1 1.271 0.000 . . . . . . . 118 VAL HG2 . 53372 1 28 . 1 . 1 118 118 VAL HG23 H 1 1.271 0.000 . . . . . . . 118 VAL HG2 . 53372 1 29 . 1 . 1 118 118 VAL CA C 13 62.048 0.000 . . . . . . . 118 VAL CA . 53372 1 30 . 1 . 1 118 118 VAL CB C 13 32.875 0.000 . . . . . . . 118 VAL CB . 53372 1 31 . 1 . 1 118 118 VAL CG1 C 13 21.041 0.000 . . . . . . . 118 VAL CG1 . 53372 1 32 . 1 . 1 118 118 VAL N N 15 121.018 0.000 . . . . . . . 118 VAL N . 53372 1 33 . 1 . 1 119 119 ASP H H 1 8.645 0.000 . . . . . . . 119 ASP H . 53372 1 34 . 1 . 1 119 119 ASP CA C 13 52.244 0.000 . . . . . . . 119 ASP CA . 53372 1 35 . 1 . 1 119 119 ASP N N 15 126.343 0.000 . . . . . . . 119 ASP N . 53372 1 36 . 1 . 1 121 121 ASP H H 1 8.500 0.000 . . . . . . . 121 ASP H . 53372 1 37 . 1 . 1 121 121 ASP HA H 1 4.628 0.000 . . . . . . . 121 ASP HA . 53372 1 38 . 1 . 1 121 121 ASP HB2 H 1 2.717 0.000 . . . . . . . 121 ASP HB . 53372 1 39 . 1 . 1 121 121 ASP HB3 H 1 2.717 0.000 . . . . . . . 121 ASP HB . 53372 1 40 . 1 . 1 121 121 ASP CA C 13 54.602 0.000 . . . . . . . 121 ASP CA . 53372 1 41 . 1 . 1 121 121 ASP CB C 13 41.097 0.000 . . . . . . . 121 ASP CB . 53372 1 42 . 1 . 1 121 121 ASP N N 15 119.728 0.000 . . . . . . . 121 ASP N . 53372 1 43 . 1 . 1 122 122 ASN H H 1 8.255 0.000 . . . . . . . 122 ASN H . 53372 1 44 . 1 . 1 122 122 ASN HB2 H 1 3.045 0.000 . . . . . . . 122 ASN HB . 53372 1 45 . 1 . 1 122 122 ASN HB3 H 1 3.045 0.000 . . . . . . . 122 ASN HB . 53372 1 46 . 1 . 1 122 122 ASN CA C 13 53.395 0.000 . . . . . . . 122 ASN CA . 53372 1 47 . 1 . 1 122 122 ASN CB C 13 39.100 0.000 . . . . . . . 122 ASN CB . 53372 1 48 . 1 . 1 122 122 ASN N N 15 119.424 0.000 . . . . . . . 122 ASN N . 53372 1 49 . 1 . 1 123 123 GLU H H 1 8.474 0.000 . . . . . . . 123 GLU H . 53372 1 50 . 1 . 1 123 123 GLU HA H 1 4.332 0.000 . . . . . . . 123 GLU HA . 53372 1 51 . 1 . 1 123 123 GLU CA C 13 56.821 0.000 . . . . . . . 123 GLU CA . 53372 1 52 . 1 . 1 123 123 GLU CB C 13 29.145 0.000 . . . . . . . 123 GLU CB . 53372 1 53 . 1 . 1 123 123 GLU CG C 13 36.445 0.000 . . . . . . . 123 GLU CG . 53372 1 54 . 1 . 1 123 123 GLU N N 15 121.842 0.000 . . . . . . . 123 GLU N . 53372 1 55 . 1 . 1 124 124 ALA H H 1 8.336 0.000 . . . . . . . 124 ALA H . 53372 1 56 . 1 . 1 124 124 ALA HA H 1 4.348 0.000 . . . . . . . 124 ALA HA . 53372 1 57 . 1 . 1 124 124 ALA HB1 H 1 1.449 0.000 . . . . . . . 124 ALA HB . 53372 1 58 . 1 . 1 124 124 ALA HB2 H 1 1.449 0.000 . . . . . . . 124 ALA HB . 53372 1 59 . 1 . 1 124 124 ALA HB3 H 1 1.449 0.000 . . . . . . . 124 ALA HB . 53372 1 60 . 1 . 1 124 124 ALA CA C 13 52.322 0.000 . . . . . . . 124 ALA CA . 53372 1 61 . 1 . 1 124 124 ALA CB C 13 19.312 0.000 . . . . . . . 124 ALA CB . 53372 1 62 . 1 . 1 124 124 ALA N N 15 124.805 0.000 . . . . . . . 124 ALA N . 53372 1 63 . 1 . 1 125 125 TYR H H 1 8.155 0.000 . . . . . . . 125 TYR H . 53372 1 64 . 1 . 1 125 125 TYR HA H 1 4.595 0.000 . . . . . . . 125 TYR HA . 53372 1 65 . 1 . 1 125 125 TYR HB2 H 1 3.045 0.000 . . . . . . . 125 TYR HB . 53372 1 66 . 1 . 1 125 125 TYR HB3 H 1 3.045 0.000 . . . . . . . 125 TYR HB . 53372 1 67 . 1 . 1 125 125 TYR CA C 13 57.643 0.000 . . . . . . . 125 TYR CA . 53372 1 68 . 1 . 1 125 125 TYR CB C 13 39.031 0.000 . . . . . . . 125 TYR CB . 53372 1 69 . 1 . 1 125 125 TYR N N 15 120.184 0.000 . . . . . . . 125 TYR N . 53372 1 70 . 1 . 1 126 126 GLU H H 1 8.273 0.000 . . . . . . . 126 GLU H . 53372 1 71 . 1 . 1 126 126 GLU CA C 13 55.631 0.000 . . . . . . . 126 GLU CA . 53372 1 72 . 1 . 1 126 126 GLU N N 15 124.054 0.000 . . . . . . . 126 GLU N . 53372 1 73 . 1 . 1 127 127 MET H H 1 8.561 0.000 . . . . . . . 127 MET H . 53372 1 74 . 1 . 1 127 127 MET HA H 1 4.774 0.000 . . . . . . . 127 MET HA . 53372 1 75 . 1 . 1 127 127 MET CA C 13 53.305 0.000 . . . . . . . 127 MET CA . 53372 1 76 . 1 . 1 127 127 MET CB C 13 32.141 0.000 . . . . . . . 127 MET CB . 53372 1 77 . 1 . 1 127 127 MET N N 15 124.160 0.000 . . . . . . . 127 MET N . 53372 1 78 . 1 . 1 128 128 PRO HA H 1 4.469 0.000 . . . . . . . 128 PRO HA . 53372 1 79 . 1 . 1 128 128 PRO HD2 H 1 3.722 0.000 . . . . . . . 128 PRO HD . 53372 1 80 . 1 . 1 128 128 PRO HD3 H 1 3.722 0.000 . . . . . . . 128 PRO HD . 53372 1 81 . 1 . 1 128 128 PRO CA C 13 62.985 0.000 . . . . . . . 128 PRO CA . 53372 1 82 . 1 . 1 128 128 PRO CB C 13 32.347 0.000 . . . . . . . 128 PRO CB . 53372 1 83 . 1 . 1 128 128 PRO CG C 13 27.548 0.000 . . . . . . . 128 PRO CG . 53372 1 84 . 1 . 1 128 128 PRO CD C 13 50.717 0.000 . . . . . . . 128 PRO CD . 53372 1 85 . 1 . 1 129 129 SER H H 1 8.616 0.000 . . . . . . . 129 SER H . 53372 1 86 . 1 . 1 129 129 SER HB2 H 1 3.921 0.000 . . . . . . . 129 SER HB . 53372 1 87 . 1 . 1 129 129 SER HB3 H 1 3.921 0.000 . . . . . . . 129 SER HB . 53372 1 88 . 1 . 1 129 129 SER CA C 13 58.403 0.000 . . . . . . . 129 SER CA . 53372 1 89 . 1 . 1 129 129 SER CB C 13 64.001 0.000 . . . . . . . 129 SER CB . 53372 1 90 . 1 . 1 129 129 SER N N 15 117.074 0.000 . . . . . . . 129 SER N . 53372 1 91 . 1 . 1 130 130 GLU H H 1 8.698 0.000 . . . . . . . 130 GLU H . 53372 1 92 . 1 . 1 130 130 GLU CA C 13 56.480 0.000 . . . . . . . 130 GLU CA . 53372 1 93 . 1 . 1 130 130 GLU CB C 13 29.283 0.000 . . . . . . . 130 GLU CB . 53372 1 94 . 1 . 1 130 130 GLU CG C 13 36.465 0.000 . . . . . . . 130 GLU CG . 53372 1 95 . 1 . 1 130 130 GLU N N 15 123.465 0.000 . . . . . . . 130 GLU N . 53372 1 96 . 1 . 1 131 131 GLU H H 1 8.576 0.000 . . . . . . . 131 GLU H . 53372 1 97 . 1 . 1 131 131 GLU HA H 1 4.335 0.000 . . . . . . . 131 GLU HA . 53372 1 98 . 1 . 1 131 131 GLU HG2 H 1 2.335 0.000 . . . . . . . 131 GLU HG . 53372 1 99 . 1 . 1 131 131 GLU HG3 H 1 2.335 0.000 . . . . . . . 131 GLU HG . 53372 1 100 . 1 . 1 131 131 GLU CA C 13 56.748 0.000 . . . . . . . 131 GLU CA . 53372 1 101 . 1 . 1 131 131 GLU CB C 13 29.120 0.000 . . . . . . . 131 GLU CB . 53372 1 102 . 1 . 1 131 131 GLU CG C 13 36.307 0.000 . . . . . . . 131 GLU CG . 53372 1 103 . 1 . 1 131 131 GLU N N 15 122.249 0.000 . . . . . . . 131 GLU N . 53372 1 104 . 1 . 1 132 132 GLY H H 1 8.523 0.000 . . . . . . . 132 GLY H . 53372 1 105 . 1 . 1 132 132 GLY HA2 H 1 4.006 0.000 . . . . . . . 132 GLY HA . 53372 1 106 . 1 . 1 132 132 GLY HA3 H 1 4.006 0.000 . . . . . . . 132 GLY HA . 53372 1 107 . 1 . 1 132 132 GLY CA C 13 45.078 0.000 . . . . . . . 132 GLY CA . 53372 1 108 . 1 . 1 132 132 GLY N N 15 110.253 0.000 . . . . . . . 132 GLY N . 53372 1 109 . 1 . 1 133 133 TYR H H 1 8.192 0.000 . . . . . . . 133 TYR H . 53372 1 110 . 1 . 1 133 133 TYR HA H 1 4.595 0.000 . . . . . . . 133 TYR HA . 53372 1 111 . 1 . 1 133 133 TYR CA C 13 58.000 0.000 . . . . . . . 133 TYR CA . 53372 1 112 . 1 . 1 133 133 TYR CB C 13 39.031 0.000 . . . . . . . 133 TYR CB . 53372 1 113 . 1 . 1 133 133 TYR N N 15 120.577 0.000 . . . . . . . 133 TYR N . 53372 1 114 . 1 . 1 134 134 GLN H H 1 8.320 0.000 . . . . . . . 134 GLN H . 53372 1 115 . 1 . 1 134 134 GLN CA C 13 55.273 0.000 . . . . . . . 134 GLN CA . 53372 1 116 . 1 . 1 134 134 GLN CG C 13 33.719 0.000 . . . . . . . 134 GLN CG . 53372 1 117 . 1 . 1 134 134 GLN N N 15 123.065 0.000 . . . . . . . 134 GLN N . 53372 1 118 . 1 . 1 135 135 ASP H H 1 8.384 0.000 . . . . . . . 135 ASP H . 53372 1 119 . 1 . 1 135 135 ASP HA H 1 4.622 0.000 . . . . . . . 135 ASP HA . 53372 1 120 . 1 . 1 135 135 ASP CA C 13 53.216 0.000 . . . . . . . 135 ASP CA . 53372 1 121 . 1 . 1 135 135 ASP CB C 13 39.004 0.000 . . . . . . . 135 ASP CB . 53372 1 122 . 1 . 1 135 135 ASP N N 15 122.259 0.000 . . . . . . . 135 ASP N . 53372 1 123 . 1 . 1 136 136 TYR H H 1 8.157 0.000 . . . . . . . 136 TYR H . 53372 1 124 . 1 . 1 136 136 TYR HA H 1 4.595 0.000 . . . . . . . 136 TYR HA . 53372 1 125 . 1 . 1 136 136 TYR CA C 13 57.643 0.000 . . . . . . . 136 TYR CA . 53372 1 126 . 1 . 1 136 136 TYR CB C 13 38.991 0.000 . . . . . . . 136 TYR CB . 53372 1 127 . 1 . 1 136 136 TYR N N 15 120.843 0.000 . . . . . . . 136 TYR N . 53372 1 128 . 1 . 1 137 137 GLU H H 1 8.393 0.000 . . . . . . . 137 GLU H . 53372 1 129 . 1 . 1 137 137 GLU CA C 13 53.645 0.000 . . . . . . . 137 GLU CA . 53372 1 130 . 1 . 1 137 137 GLU N N 15 125.436 0.000 . . . . . . . 137 GLU N . 53372 1 131 . 1 . 1 139 139 GLU H H 1 8.630 0.000 . . . . . . . 139 GLU H . 53372 1 132 . 1 . 1 139 139 GLU CA C 13 56.659 0.000 . . . . . . . 139 GLU CA . 53372 1 133 . 1 . 1 139 139 GLU N N 15 121.844 0.000 . . . . . . . 139 GLU N . 53372 1 134 . 1 . 1 140 140 ALA H H 1 8.119 0.000 . . . . . . . 140 ALA H . 53372 1 135 . 1 . 1 140 140 ALA HA H 1 4.175 0.000 . . . . . . . 140 ALA HA . 53372 1 136 . 1 . 1 140 140 ALA HB1 H 1 1.414 0.000 . . . . . . . 140 ALA HB . 53372 1 137 . 1 . 1 140 140 ALA HB2 H 1 1.414 0.000 . . . . . . . 140 ALA HB . 53372 1 138 . 1 . 1 140 140 ALA HB3 H 1 1.414 0.000 . . . . . . . 140 ALA HB . 53372 1 139 . 1 . 1 140 140 ALA CA C 13 53.887 0.000 . . . . . . . 140 ALA CA . 53372 1 140 . 1 . 1 140 140 ALA CB C 13 20.271 0.000 . . . . . . . 140 ALA CB . 53372 1 141 . 1 . 1 140 140 ALA N N 15 131.114 0.000 . . . . . . . 140 ALA N . 53372 1 stop_ save_