data_52380 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52380 _Entry.Title ; Solid-state NMR backbone chemical shift assignments of a-synuclein amyloid fibrils at fast MAS regime ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-03-31 _Entry.Accession_date 2024-03-31 _Entry.Last_release_date 2024-04-01 _Entry.Original_release_date 2024-04-01 _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 Zigmantas Toleikis . . . . 52380 2 Piotr Paluch . . . . 52380 3 Ewelina Kuc . . . . 52380 4 Jana Petkus . . . . 52380 5 Darius Sulskis . . . . 52380 6 Mai-Liis Org-Tago . . . . 52380 7 Ago Samoson . . . . 52380 8 Vytautas Smirnovas . . . . 52380 9 Jan Stanek . . . . 52380 10 Alons Lends . . . . 52380 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52380 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 166 52380 '15N chemical shifts' 59 52380 '1H chemical shifts' 59 52380 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 . . 2024-04-03 . original BMRB . 52380 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52380 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solid-state NMR backbone chemical shift assignments of a-synuclein amyloid fibrils at fast MAS regime ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year . _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 Zigmantas Toleikis . . . . 52380 1 2 Piotr Paluch . . . . 52380 1 3 Ewelina Kuc . . . . 52380 1 4 Jana Petkus . . . . 52380 1 5 Darius Sulskis . . . . 52380 1 6 Mai-Liis Org-Tago . . . . 52380 1 7 Ago Samoson . . . . 52380 1 8 Vytautas Smirnovas . . . . 52380 1 9 Jan Stanek . . . . 52380 1 10 Alons Lends . . . . 52380 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52380 _Assembly.ID 1 _Assembly.Name alpha-synuclein _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 1 $entity_1 . . yes native no no . . . 52380 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52380 _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 . 52380 1 2 . ASP . 52380 1 3 . VAL . 52380 1 4 . PHE . 52380 1 5 . MET . 52380 1 6 . LYS . 52380 1 7 . GLY . 52380 1 8 . LEU . 52380 1 9 . SER . 52380 1 10 . LYS . 52380 1 11 . ALA . 52380 1 12 . LYS . 52380 1 13 . GLU . 52380 1 14 . GLY . 52380 1 15 . VAL . 52380 1 16 . VAL . 52380 1 17 . ALA . 52380 1 18 . ALA . 52380 1 19 . ALA . 52380 1 20 . GLU . 52380 1 21 . LYS . 52380 1 22 . THR . 52380 1 23 . LYS . 52380 1 24 . GLN . 52380 1 25 . GLY . 52380 1 26 . VAL . 52380 1 27 . ALA . 52380 1 28 . GLU . 52380 1 29 . ALA . 52380 1 30 . ALA . 52380 1 31 . GLY . 52380 1 32 . LYS . 52380 1 33 . THR . 52380 1 34 . LYS . 52380 1 35 . GLU . 52380 1 36 . GLY . 52380 1 37 . VAL . 52380 1 38 . LEU . 52380 1 39 . TYR . 52380 1 40 . VAL . 52380 1 41 . GLY . 52380 1 42 . SER . 52380 1 43 . LYS . 52380 1 44 . THR . 52380 1 45 . LYS . 52380 1 46 . GLU . 52380 1 47 . GLY . 52380 1 48 . VAL . 52380 1 49 . VAL . 52380 1 50 . HIS . 52380 1 51 . GLY . 52380 1 52 . VAL . 52380 1 53 . ALA . 52380 1 54 . THR . 52380 1 55 . VAL . 52380 1 56 . ALA . 52380 1 57 . GLU . 52380 1 58 . LYS . 52380 1 59 . THR . 52380 1 60 . LYS . 52380 1 61 . GLU . 52380 1 62 . GLN . 52380 1 63 . VAL . 52380 1 64 . THR . 52380 1 65 . ASN . 52380 1 66 . VAL . 52380 1 67 . GLY . 52380 1 68 . GLY . 52380 1 69 . ALA . 52380 1 70 . VAL . 52380 1 71 . VAL . 52380 1 72 . THR . 52380 1 73 . GLY . 52380 1 74 . VAL . 52380 1 75 . THR . 52380 1 76 . ALA . 52380 1 77 . VAL . 52380 1 78 . ALA . 52380 1 79 . GLN . 52380 1 80 . LYS . 52380 1 81 . THR . 52380 1 82 . VAL . 52380 1 83 . GLU . 52380 1 84 . GLY . 52380 1 85 . ALA . 52380 1 86 . GLY . 52380 1 87 . SER . 52380 1 88 . ILE . 52380 1 89 . ALA . 52380 1 90 . ALA . 52380 1 91 . ALA . 52380 1 92 . THR . 52380 1 93 . GLY . 52380 1 94 . PHE . 52380 1 95 . VAL . 52380 1 96 . LYS . 52380 1 97 . LYS . 52380 1 98 . ASP . 52380 1 99 . GLN . 52380 1 100 . LEU . 52380 1 101 . GLY . 52380 1 102 . LYS . 52380 1 103 . ASN . 52380 1 104 . GLU . 52380 1 105 . GLU . 52380 1 106 . GLY . 52380 1 107 . ALA . 52380 1 108 . PRO . 52380 1 109 . GLN . 52380 1 110 . GLU . 52380 1 111 . GLY . 52380 1 112 . ILE . 52380 1 113 . LEU . 52380 1 114 . GLU . 52380 1 115 . ASP . 52380 1 116 . MET . 52380 1 117 . PRO . 52380 1 118 . VAL . 52380 1 119 . ASP . 52380 1 120 . PRO . 52380 1 121 . ASP . 52380 1 122 . ASN . 52380 1 123 . GLU . 52380 1 124 . ALA . 52380 1 125 . TYR . 52380 1 126 . GLU . 52380 1 127 . MET . 52380 1 128 . PRO . 52380 1 129 . SER . 52380 1 130 . GLU . 52380 1 131 . GLU . 52380 1 132 . GLY . 52380 1 133 . TYR . 52380 1 134 . GLN . 52380 1 135 . ASP . 52380 1 136 . TYR . 52380 1 137 . GLU . 52380 1 138 . PRO . 52380 1 139 . GLU . 52380 1 140 . ALA . 52380 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 52380 1 . ASP 2 2 52380 1 . VAL 3 3 52380 1 . PHE 4 4 52380 1 . MET 5 5 52380 1 . LYS 6 6 52380 1 . GLY 7 7 52380 1 . LEU 8 8 52380 1 . SER 9 9 52380 1 . LYS 10 10 52380 1 . ALA 11 11 52380 1 . LYS 12 12 52380 1 . GLU 13 13 52380 1 . GLY 14 14 52380 1 . VAL 15 15 52380 1 . VAL 16 16 52380 1 . ALA 17 17 52380 1 . ALA 18 18 52380 1 . ALA 19 19 52380 1 . GLU 20 20 52380 1 . LYS 21 21 52380 1 . THR 22 22 52380 1 . LYS 23 23 52380 1 . GLN 24 24 52380 1 . GLY 25 25 52380 1 . VAL 26 26 52380 1 . ALA 27 27 52380 1 . GLU 28 28 52380 1 . ALA 29 29 52380 1 . ALA 30 30 52380 1 . GLY 31 31 52380 1 . LYS 32 32 52380 1 . THR 33 33 52380 1 . LYS 34 34 52380 1 . GLU 35 35 52380 1 . GLY 36 36 52380 1 . VAL 37 37 52380 1 . LEU 38 38 52380 1 . TYR 39 39 52380 1 . VAL 40 40 52380 1 . GLY 41 41 52380 1 . SER 42 42 52380 1 . LYS 43 43 52380 1 . THR 44 44 52380 1 . LYS 45 45 52380 1 . GLU 46 46 52380 1 . GLY 47 47 52380 1 . VAL 48 48 52380 1 . VAL 49 49 52380 1 . HIS 50 50 52380 1 . GLY 51 51 52380 1 . VAL 52 52 52380 1 . ALA 53 53 52380 1 . THR 54 54 52380 1 . VAL 55 55 52380 1 . ALA 56 56 52380 1 . GLU 57 57 52380 1 . LYS 58 58 52380 1 . THR 59 59 52380 1 . LYS 60 60 52380 1 . GLU 61 61 52380 1 . GLN 62 62 52380 1 . VAL 63 63 52380 1 . THR 64 64 52380 1 . ASN 65 65 52380 1 . VAL 66 66 52380 1 . GLY 67 67 52380 1 . GLY 68 68 52380 1 . ALA 69 69 52380 1 . VAL 70 70 52380 1 . VAL 71 71 52380 1 . THR 72 72 52380 1 . GLY 73 73 52380 1 . VAL 74 74 52380 1 . THR 75 75 52380 1 . ALA 76 76 52380 1 . VAL 77 77 52380 1 . ALA 78 78 52380 1 . GLN 79 79 52380 1 . LYS 80 80 52380 1 . THR 81 81 52380 1 . VAL 82 82 52380 1 . GLU 83 83 52380 1 . GLY 84 84 52380 1 . ALA 85 85 52380 1 . GLY 86 86 52380 1 . SER 87 87 52380 1 . ILE 88 88 52380 1 . ALA 89 89 52380 1 . ALA 90 90 52380 1 . ALA 91 91 52380 1 . THR 92 92 52380 1 . GLY 93 93 52380 1 . PHE 94 94 52380 1 . VAL 95 95 52380 1 . LYS 96 96 52380 1 . LYS 97 97 52380 1 . ASP 98 98 52380 1 . GLN 99 99 52380 1 . LEU 100 100 52380 1 . GLY 101 101 52380 1 . LYS 102 102 52380 1 . ASN 103 103 52380 1 . GLU 104 104 52380 1 . GLU 105 105 52380 1 . GLY 106 106 52380 1 . ALA 107 107 52380 1 . PRO 108 108 52380 1 . GLN 109 109 52380 1 . GLU 110 110 52380 1 . GLY 111 111 52380 1 . ILE 112 112 52380 1 . LEU 113 113 52380 1 . GLU 114 114 52380 1 . ASP 115 115 52380 1 . MET 116 116 52380 1 . PRO 117 117 52380 1 . VAL 118 118 52380 1 . ASP 119 119 52380 1 . PRO 120 120 52380 1 . ASP 121 121 52380 1 . ASN 122 122 52380 1 . GLU 123 123 52380 1 . ALA 124 124 52380 1 . TYR 125 125 52380 1 . GLU 126 126 52380 1 . MET 127 127 52380 1 . PRO 128 128 52380 1 . SER 129 129 52380 1 . GLU 130 130 52380 1 . GLU 131 131 52380 1 . GLY 132 132 52380 1 . TYR 133 133 52380 1 . GLN 134 134 52380 1 . ASP 135 135 52380 1 . TYR 136 136 52380 1 . GLU 137 137 52380 1 . PRO 138 138 52380 1 . GLU 139 139 52380 1 . ALA 140 140 52380 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 52380 _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 . . . . . . . . . . . . . 52380 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 52380 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . plasmid . . pRK172 . . . 52380 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52380 _Sample.ID 1 _Sample.Name alpha-synuclein _Sample.Type solid _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 alpha-synuclein '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 1 . . mg . . . . 52380 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 52380 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'solid-state NMR conditions' _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' 0.137 . M 52380 1 pH 7.4 . pH 52380 1 pressure 1 . atm 52380 1 temperature 293 3 K 52380 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52380 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52380 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52380 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.4.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52380 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 52380 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Avance III HD 800 MHz' _NMR_spectrometer.Details 'Agilent / Varian magnet with Bruker shims and console' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III HD 800 MHz' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 18.8 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 52380 _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 hNH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52380 1 2 '3D hCaNH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52380 1 3 '3D hCONH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52380 1 4 '3D hcaCbcaNH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52380 1 5 '3D hcoCacoNH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52380 1 6 hcaCbcacoNH no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52380 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 52380 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 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 . . . . . 52380 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 52380 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . 52380 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 52380 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name a-synuclein _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 ; 0.0015 to 0.03 ppm (for 1H, with 3-6 peaks supporting them); 0.002 to 0.1 ppm (for 13CB, based on 2 peaks); 0.001 to 0.05 ppm (for 13CA, based on 2 peaks); 0.01 to 0.2 ppm (15N, up to 7 peaks), ; _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 hNH' . . . 52380 1 2 '3D hCaNH' . . . 52380 1 3 '3D hCONH' . . . 52380 1 4 '3D hcaCbcaNH' . . . 52380 1 5 '3D hcoCacoNH' . . . 52380 1 6 hcaCbcacoNH . . . 52380 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 . . 52380 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 2 2 ASP H H 1 8.695 . . 1 . . . . . 2 D HN . 52380 1 2 . 1 . 1 2 2 ASP C C 13 175.292 . . 1 . . . . . 2 D C . 52380 1 3 . 1 . 1 2 2 ASP CA C 13 52.571 . . 1 . . . . . 2 D CA . 52380 1 4 . 1 . 1 2 2 ASP CB C 13 41.456 . . 1 . . . . . 2 D CB . 52380 1 5 . 1 . 1 2 2 ASP N N 15 125.245 . . 1 . . . . . 2 D N . 52380 1 6 . 1 . 1 3 3 VAL H H 1 8.558 . . 1 . . . . . 3 V HN . 52380 1 7 . 1 . 1 3 3 VAL C C 13 174.179 . . 1 . . . . . 3 V C . 52380 1 8 . 1 . 1 3 3 VAL CA C 13 59.660 . . 1 . . . . . 3 V CA . 52380 1 9 . 1 . 1 3 3 VAL CB C 13 33.821 . . 1 . . . . . 3 V CB . 52380 1 10 . 1 . 1 3 3 VAL N N 15 120.789 . . 1 . . . . . 3 V N . 52380 1 11 . 1 . 1 4 4 PHE H H 1 8.345 . . 1 . . . . . 4 F HN . 52380 1 12 . 1 . 1 4 4 PHE C C 13 173.153 . . 1 . . . . . 4 F C . 52380 1 13 . 1 . 1 4 4 PHE CA C 13 54.402 . . 1 . . . . . 4 F CA . 52380 1 14 . 1 . 1 4 4 PHE CB C 13 38.557 . . 1 . . . . . 4 F CB . 52380 1 15 . 1 . 1 4 4 PHE N N 15 118.756 . . 1 . . . . . 4 F N . 52380 1 16 . 1 . 1 5 5 MET H H 1 7.214 . . 1 . . . . . 5 M HN . 52380 1 17 . 1 . 1 5 5 MET CA C 13 52.967 . . 1 . . . . . 5 M CA . 52380 1 18 . 1 . 1 5 5 MET CB C 13 36.054 . . 1 . . . . . 5 M CB . 52380 1 19 . 1 . 1 5 5 MET N N 15 113.767 . . 1 . . . . . 5 M N . 52380 1 20 . 1 . 1 6 6 LYS C C 13 175.015 . . 1 . . . . . 6 K C . 52380 1 21 . 1 . 1 6 6 LYS CB C 13 29.539 . . 1 . . . . . 6 K CB . 52380 1 22 . 1 . 1 7 7 GLY H H 1 7.840 . . 1 . . . . . 7 G HN . 52380 1 23 . 1 . 1 7 7 GLY C C 13 171.134 . . 1 . . . . . 7 G C . 52380 1 24 . 1 . 1 7 7 GLY CA C 13 47.192 . . 1 . . . . . 7 G CA . 52380 1 25 . 1 . 1 7 7 GLY N N 15 101.486 . . 1 . . . . . 7 G N . 52380 1 26 . 1 . 1 8 8 LEU H H 1 7.527 . . 1 . . . . . 8 L HN . 52380 1 27 . 1 . 1 8 8 LEU C C 13 174.449 . . 1 . . . . . 8 L C . 52380 1 28 . 1 . 1 8 8 LEU CA C 13 55.189 . . 1 . . . . . 8 L CA . 52380 1 29 . 1 . 1 8 8 LEU CB C 13 44.709 . . 1 . . . . . 8 L CB . 52380 1 30 . 1 . 1 8 8 LEU N N 15 113.646 . . 1 . . . . . 8 L N . 52380 1 31 . 1 . 1 9 9 SER H H 1 7.842 . . 1 . . . . . 9 S HN . 52380 1 32 . 1 . 1 9 9 SER CA C 13 54.577 . . 1 . . . . . 9 S CA . 52380 1 33 . 1 . 1 9 9 SER CB C 13 65.286 . . 1 . . . . . 9 S CB . 52380 1 34 . 1 . 1 9 9 SER N N 15 112.624 . . 1 . . . . . 9 S N . 52380 1 35 . 1 . 1 13 13 GLU H H 1 8.209 . . 1 . . . . . 13 E HN . 52380 1 36 . 1 . 1 13 13 GLU C C 13 175.187 . . 1 . . . . . 13 E C . 52380 1 37 . 1 . 1 13 13 GLU CA C 13 54.074 . . 1 . . . . . 13 E CA . 52380 1 38 . 1 . 1 13 13 GLU CB C 13 32.193 . . 1 . . . . . 13 E CB . 52380 1 39 . 1 . 1 13 13 GLU N N 15 116.026 . . 1 . . . . . 13 E N . 52380 1 40 . 1 . 1 14 14 GLY H H 1 8.316 . . 1 . . . . . 14 G HN . 52380 1 41 . 1 . 1 14 14 GLY C C 13 171.931 . . 1 . . . . . 14 G C . 52380 1 42 . 1 . 1 14 14 GLY CA C 13 45.302 . . 1 . . . . . 14 G CA . 52380 1 43 . 1 . 1 14 14 GLY N N 15 105.724 . . 1 . . . . . 14 G N . 52380 1 44 . 1 . 1 15 15 VAL H H 1 7.690 . . 1 . . . . . 15 V HN . 52380 1 45 . 1 . 1 15 15 VAL C C 13 173.378 . . 1 . . . . . 15 V C . 52380 1 46 . 1 . 1 15 15 VAL CA C 13 61.033 . . 1 . . . . . 15 V CA . 52380 1 47 . 1 . 1 15 15 VAL CB C 13 36.135 . . 1 . . . . . 15 V CB . 52380 1 48 . 1 . 1 15 15 VAL N N 15 122.946 . . 1 . . . . . 15 V N . 52380 1 49 . 1 . 1 16 16 VAL H H 1 8.998 . . 1 . . . . . 16 V HN . 52380 1 50 . 1 . 1 16 16 VAL C C 13 173.250 . . 1 . . . . . 16 V C . 52380 1 51 . 1 . 1 16 16 VAL CA C 13 60.986 . . 1 . . . . . 16 V CA . 52380 1 52 . 1 . 1 16 16 VAL CB C 13 32.558 . . 1 . . . . . 16 V CB . 52380 1 53 . 1 . 1 16 16 VAL N N 15 127.161 . . 1 . . . . . 16 V N . 52380 1 54 . 1 . 1 17 17 ALA H H 1 9.160 . . 1 . . . . . 17 A HN . 52380 1 55 . 1 . 1 17 17 ALA C C 13 175.795 . . 1 . . . . . 17 A C . 52380 1 56 . 1 . 1 17 17 ALA CA C 13 49.652 . . 1 . . . . . 17 A CA . 52380 1 57 . 1 . 1 17 17 ALA CB C 13 21.809 . . 1 . . . . . 17 A CB . 52380 1 58 . 1 . 1 17 17 ALA N N 15 129.314 . . 1 . . . . . 17 A N . 52380 1 59 . 1 . 1 18 18 ALA H H 1 8.561 . . 1 . . . . . 18 A HN . 52380 1 60 . 1 . 1 18 18 ALA C C 13 175.131 . . 1 . . . . . 18 A C . 52380 1 61 . 1 . 1 18 18 ALA CA C 13 50.303 . . 1 . . . . . 18 A CA . 52380 1 62 . 1 . 1 18 18 ALA CB C 13 22.382 . . 1 . . . . . 18 A CB . 52380 1 63 . 1 . 1 18 18 ALA N N 15 122.488 . . 1 . . . . . 18 A N . 52380 1 64 . 1 . 1 19 19 ALA H H 1 8.721 . . 1 . . . . . 19 A HN . 52380 1 65 . 1 . 1 19 19 ALA C C 13 176.802 . . 1 . . . . . 19 A C . 52380 1 66 . 1 . 1 19 19 ALA CA C 13 50.380 . . 1 . . . . . 19 A CA . 52380 1 67 . 1 . 1 19 19 ALA CB C 13 20.743 . . 1 . . . . . 19 A CB . 52380 1 68 . 1 . 1 19 19 ALA N N 15 124.421 . . 1 . . . . . 19 A N . 52380 1 69 . 1 . 1 20 20 GLU H H 1 8.734 . . 1 . . . . . 20 E HN . 52380 1 70 . 1 . 1 20 20 GLU CA C 13 53.440 . . 1 . . . . . 20 E CA . 52380 1 71 . 1 . 1 20 20 GLU CB C 13 33.954 . . 1 . . . . . 20 E CB . 52380 1 72 . 1 . 1 20 20 GLU N N 15 118.165 . . 1 . . . . . 20 E N . 52380 1 73 . 1 . 1 23 23 LYS CA C 13 51.972 . . 1 . . . . . 23 K CA . 52380 1 74 . 1 . 1 23 23 LYS CB C 13 35.503 . . 1 . . . . . 23 K CB . 52380 1 75 . 1 . 1 24 24 GLN H H 1 8.875 . . 1 . . . . . 24 Q HN . 52380 1 76 . 1 . 1 24 24 GLN C C 13 175.457 . . 1 . . . . . 24 Q C . 52380 1 77 . 1 . 1 24 24 GLN CA C 13 53.017 . . 1 . . . . . 24 Q CA . 52380 1 78 . 1 . 1 24 24 GLN CB C 13 34.310 . . 1 . . . . . 24 Q CB . 52380 1 79 . 1 . 1 24 24 GLN N N 15 124.897 . . 1 . . . . . 24 Q N . 52380 1 80 . 1 . 1 25 25 GLY H H 1 8.908 . . 1 . . . . . 25 G HN . 52380 1 81 . 1 . 1 25 25 GLY C C 13 173.859 . . 1 . . . . . 25 G C . 52380 1 82 . 1 . 1 25 25 GLY CA C 13 48.566 . . 1 . . . . . 25 G CA . 52380 1 83 . 1 . 1 25 25 GLY N N 15 119.829 . . 1 . . . . . 25 G N . 52380 1 84 . 1 . 1 26 26 VAL H H 1 7.474 . . 1 . . . . . 26 V HN . 52380 1 85 . 1 . 1 26 26 VAL C C 13 174.480 . . 1 . . . . . 26 V C . 52380 1 86 . 1 . 1 26 26 VAL CA C 13 58.616 . . 1 . . . . . 26 V CA . 52380 1 87 . 1 . 1 26 26 VAL CB C 13 36.982 . . 1 . . . . . 26 V CB . 52380 1 88 . 1 . 1 26 26 VAL N N 15 116.212 . . 1 . . . . . 26 V N . 52380 1 89 . 1 . 1 27 27 ALA H H 1 8.860 . . 1 . . . . . 27 A HN . 52380 1 90 . 1 . 1 27 27 ALA C C 13 174.880 . . 1 . . . . . 27 A C . 52380 1 91 . 1 . 1 27 27 ALA CA C 13 49.441 . . 1 . . . . . 27 A CA . 52380 1 92 . 1 . 1 27 27 ALA CB C 13 21.216 . . 1 . . . . . 27 A CB . 52380 1 93 . 1 . 1 27 27 ALA N N 15 126.096 . . 1 . . . . . 27 A N . 52380 1 94 . 1 . 1 28 28 GLU H H 1 9.425 . . 1 . . . . . 28 E HN . 52380 1 95 . 1 . 1 28 28 GLU C C 13 172.836 . . 1 . . . . . 28 E C . 52380 1 96 . 1 . 1 28 28 GLU CA C 13 51.962 . . 1 . . . . . 28 E CA . 52380 1 97 . 1 . 1 28 28 GLU CB C 13 32.347 . . 1 . . . . . 28 E CB . 52380 1 98 . 1 . 1 28 28 GLU N N 15 120.419 . . 1 . . . . . 28 E N . 52380 1 99 . 1 . 1 29 29 ALA H H 1 8.972 . . 1 . . . . . 29 A HN . 52380 1 100 . 1 . 1 29 29 ALA C C 13 176.371 . . 1 . . . . . 29 A C . 52380 1 101 . 1 . 1 29 29 ALA CA C 13 49.198 . . 1 . . . . . 29 A CA . 52380 1 102 . 1 . 1 29 29 ALA CB C 13 23.477 . . 1 . . . . . 29 A CB . 52380 1 103 . 1 . 1 29 29 ALA N N 15 124.912 . . 1 . . . . . 29 A N . 52380 1 104 . 1 . 1 30 30 ALA H H 1 8.558 . . 1 . . . . . 30 A HN . 52380 1 105 . 1 . 1 30 30 ALA C C 13 177.217 . . 1 . . . . . 30 A C . 52380 1 106 . 1 . 1 30 30 ALA CA C 13 49.540 . . 1 . . . . . 30 A CA . 52380 1 107 . 1 . 1 30 30 ALA CB C 13 21.677 . . 1 . . . . . 30 A CB . 52380 1 108 . 1 . 1 30 30 ALA N N 15 124.970 . . 1 . . . . . 30 A N . 52380 1 109 . 1 . 1 31 31 GLY H H 1 8.577 . . 1 . . . . . 31 G HN . 52380 1 110 . 1 . 1 31 31 GLY CA C 13 47.900 . . 1 . . . . . 31 G CA . 52380 1 111 . 1 . 1 31 31 GLY N N 15 110.872 . . 1 . . . . . 31 G N . 52380 1 112 . 1 . 1 34 34 LYS C C 13 174.621 . . 1 . . . . . 34 K C . 52380 1 113 . 1 . 1 35 35 GLU H H 1 9.122 . . 1 . . . . . 35 E HN . 52380 1 114 . 1 . 1 35 35 GLU C C 13 175.762 . . 1 . . . . . 35 E C . 52380 1 115 . 1 . 1 35 35 GLU CA C 13 53.438 . . 1 . . . . . 35 E CA . 52380 1 116 . 1 . 1 35 35 GLU CB C 13 31.946 . . 1 . . . . . 35 E CB . 52380 1 117 . 1 . 1 35 35 GLU N N 15 127.020 . . 1 . . . . . 35 E N . 52380 1 118 . 1 . 1 36 36 GLY H H 1 8.786 . . 1 . . . . . 36 G HN . 52380 1 119 . 1 . 1 36 36 GLY C C 13 172.485 . . 1 . . . . . 36 G C . 52380 1 120 . 1 . 1 36 36 GLY CA C 13 48.280 . . 1 . . . . . 36 G CA . 52380 1 121 . 1 . 1 36 36 GLY N N 15 119.541 . . 1 . . . . . 36 G N . 52380 1 122 . 1 . 1 37 37 VAL H H 1 7.799 . . 1 . . . . . 37 V HN . 52380 1 123 . 1 . 1 37 37 VAL C C 13 173.560 . . 1 . . . . . 37 V C . 52380 1 124 . 1 . 1 37 37 VAL CA C 13 58.956 . . 1 . . . . . 37 V CA . 52380 1 125 . 1 . 1 37 37 VAL CB C 13 34.166 . . 1 . . . . . 37 V CB . 52380 1 126 . 1 . 1 37 37 VAL N N 15 118.792 . . 1 . . . . . 37 V N . 52380 1 127 . 1 . 1 38 38 LEU H H 1 8.366 . . 1 . . . . . 38 L HN . 52380 1 128 . 1 . 1 38 38 LEU C C 13 174.117 . . 1 . . . . . 38 L C . 52380 1 129 . 1 . 1 38 38 LEU CA C 13 53.853 . . 1 . . . . . 38 L CA . 52380 1 130 . 1 . 1 38 38 LEU CB C 13 43.079 . . 1 . . . . . 38 L CB . 52380 1 131 . 1 . 1 38 38 LEU N N 15 125.761 . . 1 . . . . . 38 L N . 52380 1 132 . 1 . 1 39 39 TYR H H 1 9.355 . . 1 . . . . . 39 Y HN . 52380 1 133 . 1 . 1 39 39 TYR C C 13 175.193 . . 1 . . . . . 39 Y C . 52380 1 134 . 1 . 1 39 39 TYR CA C 13 56.208 . . 1 . . . . . 39 Y CA . 52380 1 135 . 1 . 1 39 39 TYR CB C 13 39.121 . . 1 . . . . . 39 Y CB . 52380 1 136 . 1 . 1 39 39 TYR N N 15 121.090 . . 1 . . . . . 39 Y N . 52380 1 137 . 1 . 1 40 40 VAL H H 1 9.578 . . 1 . . . . . 40 V HN . 52380 1 138 . 1 . 1 40 40 VAL C C 13 177.036 . . 1 . . . . . 40 V C . 52380 1 139 . 1 . 1 40 40 VAL CA C 13 60.066 . . 1 . . . . . 40 V CA . 52380 1 140 . 1 . 1 40 40 VAL CB C 13 33.864 . . 1 . . . . . 40 V CB . 52380 1 141 . 1 . 1 40 40 VAL N N 15 123.857 . . 1 . . . . . 40 V N . 52380 1 142 . 1 . 1 41 41 GLY H H 1 8.912 . . 1 . . . . . 41 G HN . 52380 1 143 . 1 . 1 41 41 GLY C C 13 174.580 . . 1 . . . . . 41 G C . 52380 1 144 . 1 . 1 41 41 GLY CA C 13 47.560 . . 1 . . . . . 41 G CA . 52380 1 145 . 1 . 1 41 41 GLY N N 15 117.875 . . 1 . . . . . 41 G N . 52380 1 146 . 1 . 1 42 42 SER H H 1 7.887 . . 1 . . . . . 42 S HN . 52380 1 147 . 1 . 1 42 42 SER CA C 13 58.578 . . 1 . . . . . 42 S CA . 52380 1 148 . 1 . 1 42 42 SER CB C 13 67.232 . . 1 . . . . . 42 S CB . 52380 1 149 . 1 . 1 42 42 SER N N 15 111.877 . . 1 . . . . . 42 S N . 52380 1 150 . 1 . 1 46 46 GLU C C 13 176.434 . . 1 . . . . . 46 E C . 52380 1 151 . 1 . 1 46 46 GLU CA C 13 53.224 . . 1 . . . . . 46 E CA . 52380 1 152 . 1 . 1 46 46 GLU CB C 13 34.283 . . 1 . . . . . 46 E CB . 52380 1 153 . 1 . 1 47 47 GLY H H 1 9.256 . . 1 . . . . . 47 G HN . 52380 1 154 . 1 . 1 47 47 GLY C C 13 175.000 . . 1 . . . . . 47 G C . 52380 1 155 . 1 . 1 47 47 GLY CA C 13 47.727 . . 1 . . . . . 47 G CA . 52380 1 156 . 1 . 1 47 47 GLY N N 15 117.675 . . 1 . . . . . 47 G N . 52380 1 157 . 1 . 1 48 48 VAL H H 1 6.472 . . 1 . . . . . 48 V HN . 52380 1 158 . 1 . 1 48 48 VAL C C 13 173.916 . . 1 . . . . . 48 V C . 52380 1 159 . 1 . 1 48 48 VAL CA C 13 58.593 . . 1 . . . . . 48 V CA . 52380 1 160 . 1 . 1 48 48 VAL CB C 13 35.894 . . 1 . . . . . 48 V CB . 52380 1 161 . 1 . 1 48 48 VAL N N 15 119.766 . . 1 . . . . . 48 V N . 52380 1 162 . 1 . 1 49 49 VAL H H 1 8.618 . . 1 . . . . . 49 V HN . 52380 1 163 . 1 . 1 49 49 VAL C C 13 175.170 . . 1 . . . . . 49 V C . 52380 1 164 . 1 . 1 49 49 VAL CA C 13 60.854 . . 1 . . . . . 49 V CA . 52380 1 165 . 1 . 1 49 49 VAL CB C 13 33.163 . . 1 . . . . . 49 V CB . 52380 1 166 . 1 . 1 49 49 VAL N N 15 126.375 . . 1 . . . . . 49 V N . 52380 1 167 . 1 . 1 50 50 HIS H H 1 9.187 . . 1 . . . . . 50 H HN . 52380 1 168 . 1 . 1 50 50 HIS C C 13 176.623 . . 1 . . . . . 50 H C . 52380 1 169 . 1 . 1 50 50 HIS CA C 13 52.900 . . 1 . . . . . 50 H CA . 52380 1 170 . 1 . 1 50 50 HIS CB C 13 30.328 . . 1 . . . . . 50 H CB . 52380 1 171 . 1 . 1 50 50 HIS N N 15 123.709 . . 1 . . . . . 50 H N . 52380 1 172 . 1 . 1 51 51 GLY H H 1 8.746 . . 1 . . . . . 51 G HN . 52380 1 173 . 1 . 1 51 51 GLY C C 13 172.920 . . 1 . . . . . 51 G C . 52380 1 174 . 1 . 1 51 51 GLY CA C 13 49.240 . . 1 . . . . . 51 G CA . 52380 1 175 . 1 . 1 51 51 GLY N N 15 118.304 . . 1 . . . . . 51 G N . 52380 1 176 . 1 . 1 52 52 VAL H H 1 8.152 . . 1 . . . . . 52 V HN . 52380 1 177 . 1 . 1 52 52 VAL CA C 13 59.217 . . 1 . . . . . 52 V CA . 52380 1 178 . 1 . 1 52 52 VAL CB C 13 35.771 . . 1 . . . . . 52 V CB . 52380 1 179 . 1 . 1 52 52 VAL N N 15 119.752 . . 1 . . . . . 52 V N . 52380 1 180 . 1 . 1 67 67 GLY C C 13 172.531 . . 1 . . . . . 67 G C . 52380 1 181 . 1 . 1 67 67 GLY CA C 13 43.203 . . 1 . . . . . 67 G CA . 52380 1 182 . 1 . 1 68 68 GLY H H 1 8.266 . . 1 . . . . . 68 G HN . 52380 1 183 . 1 . 1 68 68 GLY C C 13 172.539 . . 1 . . . . . 68 G C . 52380 1 184 . 1 . 1 68 68 GLY CA C 13 48.296 . . 1 . . . . . 68 G CA . 52380 1 185 . 1 . 1 68 68 GLY N N 15 113.647 . . 1 . . . . . 68 G N . 52380 1 186 . 1 . 1 69 69 ALA H H 1 8.469 . . 1 . . . . . 69 A HN . 52380 1 187 . 1 . 1 69 69 ALA C C 13 175.744 . . 1 . . . . . 69 A C . 52380 1 188 . 1 . 1 69 69 ALA CA C 13 49.883 . . 1 . . . . . 69 A CA . 52380 1 189 . 1 . 1 69 69 ALA CB C 13 21.829 . . 1 . . . . . 69 A CB . 52380 1 190 . 1 . 1 69 69 ALA N N 15 123.223 . . 1 . . . . . 69 A N . 52380 1 191 . 1 . 1 70 70 VAL H H 1 9.194 . . 1 . . . . . 70 V HN . 52380 1 192 . 1 . 1 70 70 VAL CA C 13 60.692 . . 1 . . . . . 70 V CA . 52380 1 193 . 1 . 1 70 70 VAL CB C 13 35.290 . . 1 . . . . . 70 V CB . 52380 1 194 . 1 . 1 70 70 VAL N N 15 124.839 . . 1 . . . . . 70 V N . 52380 1 195 . 1 . 1 71 71 VAL H H 1 9.143 . . 1 . . . . . 71 V HN . 52380 1 196 . 1 . 1 71 71 VAL CA C 13 60.357 . . 1 . . . . . 71 V CA . 52380 1 197 . 1 . 1 71 71 VAL CB C 13 34.590 . . 1 . . . . . 71 V CB . 52380 1 198 . 1 . 1 71 71 VAL N N 15 127.905 . . 1 . . . . . 71 V N . 52380 1 199 . 1 . 1 74 74 VAL C C 13 173.903 . . 1 . . . . . 74 V C . 52380 1 200 . 1 . 1 75 75 THR H H 1 9.180 . . 1 . . . . . 75 T HN . 52380 1 201 . 1 . 1 75 75 THR C C 13 171.722 . . 1 . . . . . 75 T C . 52380 1 202 . 1 . 1 75 75 THR CA C 13 61.027 . . 1 . . . . . 75 T CA . 52380 1 203 . 1 . 1 75 75 THR CB C 13 71.204 . . 1 . . . . . 75 T CB . 52380 1 204 . 1 . 1 75 75 THR N N 15 123.760 . . 1 . . . . . 75 T N . 52380 1 205 . 1 . 1 76 76 ALA H H 1 9.220 . . 1 . . . . . 76 A HN . 52380 1 206 . 1 . 1 76 76 ALA C C 13 175.584 . . 1 . . . . . 76 A C . 52380 1 207 . 1 . 1 76 76 ALA CB C 13 22.346 . . 1 . . . . . 76 A CB . 52380 1 208 . 1 . 1 76 76 ALA N N 15 129.057 . . 1 . . . . . 76 A N . 52380 1 209 . 1 . 1 77 77 VAL H H 1 8.912 . . 1 . . . . . 77 V HN . 52380 1 210 . 1 . 1 77 77 VAL C C 13 172.335 . . 1 . . . . . 77 V C . 52380 1 211 . 1 . 1 77 77 VAL CA C 13 60.273 . . 1 . . . . . 77 V CA . 52380 1 212 . 1 . 1 77 77 VAL CB C 13 34.327 . . 1 . . . . . 77 V CB . 52380 1 213 . 1 . 1 77 77 VAL N N 15 122.489 . . 1 . . . . . 77 V N . 52380 1 214 . 1 . 1 78 78 ALA H H 1 9.502 . . 1 . . . . . 78 A HN . 52380 1 215 . 1 . 1 78 78 ALA CA C 13 49.640 . . 1 . . . . . 78 A CA . 52380 1 216 . 1 . 1 78 78 ALA CB C 13 21.225 . . 1 . . . . . 78 A CB . 52380 1 217 . 1 . 1 78 78 ALA N N 15 130.337 . . 1 . . . . . 78 A N . 52380 1 218 . 1 . 1 81 81 THR H H 1 6.804 . . 1 . . . . . 81 T HN . 52380 1 219 . 1 . 1 81 81 THR C C 13 176.301 . . 1 . . . . . 81 T C . 52380 1 220 . 1 . 1 81 81 THR CA C 13 63.754 . . 1 . . . . . 81 T CA . 52380 1 221 . 1 . 1 81 81 THR CB C 13 69.537 . . 1 . . . . . 81 T CB . 52380 1 222 . 1 . 1 81 81 THR N N 15 102.190 . . 1 . . . . . 81 T N . 52380 1 223 . 1 . 1 82 82 VAL H H 1 8.256 . . 1 . . . . . 82 V HN . 52380 1 224 . 1 . 1 82 82 VAL C C 13 173.766 . . 1 . . . . . 82 V C . 52380 1 225 . 1 . 1 82 82 VAL CB C 13 31.993 . . 1 . . . . . 82 V CB . 52380 1 226 . 1 . 1 82 82 VAL N N 15 123.118 . . 1 . . . . . 82 V N . 52380 1 227 . 1 . 1 83 83 GLU H H 1 8.043 . . 1 . . . . . 83 E HN . 52380 1 228 . 1 . 1 83 83 GLU C C 13 177.792 . . 1 . . . . . 83 E C . 52380 1 229 . 1 . 1 83 83 GLU CA C 13 57.264 . . 1 . . . . . 83 E CA . 52380 1 230 . 1 . 1 83 83 GLU CB C 13 32.012 . . 1 . . . . . 83 E CB . 52380 1 231 . 1 . 1 83 83 GLU N N 15 125.164 . . 1 . . . . . 83 E N . 52380 1 232 . 1 . 1 84 84 GLY H H 1 8.616 . . 1 . . . . . 84 G HN . 52380 1 233 . 1 . 1 84 84 GLY C C 13 174.036 . . 1 . . . . . 84 G C . 52380 1 234 . 1 . 1 84 84 GLY CA C 13 45.878 . . 1 . . . . . 84 G CA . 52380 1 235 . 1 . 1 84 84 GLY N N 15 106.609 . . 1 . . . . . 84 G N . 52380 1 236 . 1 . 1 85 85 ALA H H 1 8.696 . . 1 . . . . . 85 A HN . 52380 1 237 . 1 . 1 85 85 ALA C C 13 179.429 . . 1 . . . . . 85 A C . 52380 1 238 . 1 . 1 85 85 ALA CA C 13 52.657 . . 1 . . . . . 85 A CA . 52380 1 239 . 1 . 1 85 85 ALA CB C 13 18.054 . . 1 . . . . . 85 A CB . 52380 1 240 . 1 . 1 85 85 ALA N N 15 129.971 . . 1 . . . . . 85 A N . 52380 1 241 . 1 . 1 86 86 GLY H H 1 8.716 . . 1 . . . . . 86 G HN . 52380 1 242 . 1 . 1 86 86 GLY CA C 13 46.265 . . 1 . . . . . 86 G CA . 52380 1 243 . 1 . 1 86 86 GLY N N 15 111.517 . . 1 . . . . . 86 G N . 52380 1 244 . 1 . 1 87 87 SER C C 13 173.697 . . 1 . . . . . 87 S C . 52380 1 245 . 1 . 1 87 87 SER CA C 13 60.576 . . 1 . . . . . 87 S CA . 52380 1 246 . 1 . 1 87 87 SER CB C 13 62.983 . . 1 . . . . . 87 S CB . 52380 1 247 . 1 . 1 88 88 ILE H H 1 8.764 . . 1 . . . . . 88 I HN . 52380 1 248 . 1 . 1 88 88 ILE C C 13 172.936 . . 1 . . . . . 88 I C . 52380 1 249 . 1 . 1 88 88 ILE CA C 13 59.550 . . 1 . . . . . 88 I CA . 52380 1 250 . 1 . 1 88 88 ILE CB C 13 41.987 . . 1 . . . . . 88 I CB . 52380 1 251 . 1 . 1 88 88 ILE N N 15 123.864 . . 1 . . . . . 88 I N . 52380 1 252 . 1 . 1 89 89 ALA H H 1 8.895 . . 1 . . . . . 89 A HN . 52380 1 253 . 1 . 1 89 89 ALA C C 13 174.885 . . 1 . . . . . 89 A C . 52380 1 254 . 1 . 1 89 89 ALA CA C 13 49.711 . . 1 . . . . . 89 A CA . 52380 1 255 . 1 . 1 89 89 ALA CB C 13 18.593 . . 1 . . . . . 89 A CB . 52380 1 256 . 1 . 1 89 89 ALA N N 15 129.876 . . 1 . . . . . 89 A N . 52380 1 257 . 1 . 1 90 90 ALA H H 1 9.036 . . 1 . . . . . 90 A HN . 52380 1 258 . 1 . 1 90 90 ALA C C 13 175.546 . . 1 . . . . . 90 A C . 52380 1 259 . 1 . 1 90 90 ALA CA C 13 49.566 . . 1 . . . . . 90 A CA . 52380 1 260 . 1 . 1 90 90 ALA CB C 13 21.433 . . 1 . . . . . 90 A CB . 52380 1 261 . 1 . 1 90 90 ALA N N 15 122.706 . . 1 . . . . . 90 A N . 52380 1 262 . 1 . 1 91 91 ALA H H 1 8.621 . . 1 . . . . . 91 A HN . 52380 1 263 . 1 . 1 91 91 ALA C C 13 177.107 . . 1 . . . . . 91 A C . 52380 1 264 . 1 . 1 91 91 ALA CA C 13 49.828 . . 1 . . . . . 91 A CA . 52380 1 265 . 1 . 1 91 91 ALA CB C 13 23.613 . . 1 . . . . . 91 A CB . 52380 1 266 . 1 . 1 91 91 ALA N N 15 124.560 . . 1 . . . . . 91 A N . 52380 1 267 . 1 . 1 92 92 THR H H 1 8.631 . . 1 . . . . . 92 T HN . 52380 1 268 . 1 . 1 92 92 THR C C 13 174.548 . . 1 . . . . . 92 T C . 52380 1 269 . 1 . 1 92 92 THR CA C 13 59.468 . . 1 . . . . . 92 T CA . 52380 1 270 . 1 . 1 92 92 THR CB C 13 71.402 . . 1 . . . . . 92 T CB . 52380 1 271 . 1 . 1 92 92 THR N N 15 118.301 . . 1 . . . . . 92 T N . 52380 1 272 . 1 . 1 93 93 GLY H H 1 8.725 . . 1 . . . . . 93 G HN . 52380 1 273 . 1 . 1 93 93 GLY C C 13 172.481 . . 1 . . . . . 93 G C . 52380 1 274 . 1 . 1 93 93 GLY CA C 13 49.710 . . 1 . . . . . 93 G CA . 52380 1 275 . 1 . 1 93 93 GLY N N 15 115.341 . . 1 . . . . . 93 G N . 52380 1 276 . 1 . 1 94 94 PHE H H 1 8.023 . . 1 . . . . . 94 F HN . 52380 1 277 . 1 . 1 94 94 PHE C C 13 173.401 . . 1 . . . . . 94 F C . 52380 1 278 . 1 . 1 94 94 PHE CA C 13 51.915 . . 1 . . . . . 94 F CA . 52380 1 279 . 1 . 1 94 94 PHE CB C 13 42.473 . . 1 . . . . . 94 F CB . 52380 1 280 . 1 . 1 94 94 PHE N N 15 121.929 . . 1 . . . . . 94 F N . 52380 1 281 . 1 . 1 95 95 VAL H H 1 9.410 . . 1 . . . . . 95 V HN . 52380 1 282 . 1 . 1 95 95 VAL CA C 13 60.815 . . 1 . . . . . 95 V CA . 52380 1 283 . 1 . 1 95 95 VAL CB C 13 32.955 . . 1 . . . . . 95 V CB . 52380 1 284 . 1 . 1 95 95 VAL N N 15 128.576 . . 1 . . . . . 95 V N . 52380 1 stop_ save_