data_50746 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50746 _Entry.Title ; 1H, 13C and 15N assignment of the flexible C-terminus of alpha-synuclein bound to lipid vesicles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-02-03 _Entry.Accession_date 2021-02-03 _Entry.Last_release_date 2021-02-10 _Entry.Original_release_date 2021-02-10 _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 'Assignment of C-terminus of alpha-synuclein bound to DOPA:DOPC liposomes' _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 Justin Medeiros . . . . 50746 2 Vladimir Bamm . V. . . 50746 3 Catherine Jany . . . . 50746 4 Carla Coackley . . . . 50746 5 Meaghan Ward . . . . 50746 6 George Harauz . . . . 50746 7 Scott Ryan . D. . . 50746 8 Vladimir Ladizhansky . . . 0000-0003-1314-4014 50746 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50746 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 118 50746 '15N chemical shifts' 34 50746 '1H chemical shifts' 34 50746 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 . . 2021-11-19 2021-02-03 update BMRB 'update entry citation' 50746 1 . . 2021-04-06 2021-02-03 original author 'original release' 50746 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50746 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33797711 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Partial magic angle spinning NMR 1H, 13C, 15N resonance assignments of the flexible regions of a monomeric alpha-synuclein: conformation of C-terminus in the lipid-bound and amyloid fibril states ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 15 _Citation.Journal_issue 2 _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 297 _Citation.Page_last 303 _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 Justin Medeiros . . . . 50746 1 2 Vladimir Bamm . V. . . 50746 1 3 Catherine Jany . . . . 50746 1 4 Carla Coackley . . . . 50746 1 5 Meaghan Ward . . . . 50746 1 6 George Harauz . . . . 50746 1 7 Scott Ryan . D. . . 50746 1 8 Vladimir Ladizhansky . . . . 50746 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50746 _Assembly.ID 1 _Assembly.Name 'lipid-bound 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 aSyn-WT 1 $entity_1 . . yes native no no . . . 50746 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50746 _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 . 50746 1 2 . ASP . 50746 1 3 . VAL . 50746 1 4 . PHE . 50746 1 5 . MET . 50746 1 6 . LYS . 50746 1 7 . GLY . 50746 1 8 . LEU . 50746 1 9 . SER . 50746 1 10 . LYS . 50746 1 11 . ALA . 50746 1 12 . LYS . 50746 1 13 . GLU . 50746 1 14 . GLY . 50746 1 15 . VAL . 50746 1 16 . VAL . 50746 1 17 . ALA . 50746 1 18 . ALA . 50746 1 19 . ALA . 50746 1 20 . GLU . 50746 1 21 . LYS . 50746 1 22 . THR . 50746 1 23 . LYS . 50746 1 24 . GLN . 50746 1 25 . GLY . 50746 1 26 . VAL . 50746 1 27 . ALA . 50746 1 28 . GLU . 50746 1 29 . ALA . 50746 1 30 . ALA . 50746 1 31 . GLY . 50746 1 32 . LYS . 50746 1 33 . THR . 50746 1 34 . LYS . 50746 1 35 . GLU . 50746 1 36 . GLY . 50746 1 37 . VAL . 50746 1 38 . LEU . 50746 1 39 . TYR . 50746 1 40 . VAL . 50746 1 41 . GLY . 50746 1 42 . SER . 50746 1 43 . LYS . 50746 1 44 . THR . 50746 1 45 . LYS . 50746 1 46 . GLU . 50746 1 47 . GLY . 50746 1 48 . VAL . 50746 1 49 . VAL . 50746 1 50 . HIS . 50746 1 51 . GLY . 50746 1 52 . VAL . 50746 1 53 . ALA . 50746 1 54 . THR . 50746 1 55 . VAL . 50746 1 56 . ALA . 50746 1 57 . GLU . 50746 1 58 . LYS . 50746 1 59 . THR . 50746 1 60 . LYS . 50746 1 61 . GLU . 50746 1 62 . GLN . 50746 1 63 . VAL . 50746 1 64 . THR . 50746 1 65 . ASN . 50746 1 66 . VAL . 50746 1 67 . GLY . 50746 1 68 . GLY . 50746 1 69 . ALA . 50746 1 70 . VAL . 50746 1 71 . VAL . 50746 1 72 . THR . 50746 1 73 . GLY . 50746 1 74 . VAL . 50746 1 75 . THR . 50746 1 76 . ALA . 50746 1 77 . VAL . 50746 1 78 . ALA . 50746 1 79 . GLN . 50746 1 80 . LYS . 50746 1 81 . THR . 50746 1 82 . VAL . 50746 1 83 . GLU . 50746 1 84 . GLY . 50746 1 85 . ALA . 50746 1 86 . GLY . 50746 1 87 . SER . 50746 1 88 . ILE . 50746 1 89 . ALA . 50746 1 90 . ALA . 50746 1 91 . ALA . 50746 1 92 . THR . 50746 1 93 . GLY . 50746 1 94 . PHE . 50746 1 95 . VAL . 50746 1 96 . LYS . 50746 1 97 . LYS . 50746 1 98 . ASP . 50746 1 99 . GLN . 50746 1 100 . LEU . 50746 1 101 . GLY . 50746 1 102 . LYS . 50746 1 103 . ASN . 50746 1 104 . GLU . 50746 1 105 . GLU . 50746 1 106 . GLY . 50746 1 107 . ALA . 50746 1 108 . PRO . 50746 1 109 . GLN . 50746 1 110 . GLU . 50746 1 111 . GLY . 50746 1 112 . ILE . 50746 1 113 . LEU . 50746 1 114 . GLU . 50746 1 115 . ASP . 50746 1 116 . MET . 50746 1 117 . PRO . 50746 1 118 . VAL . 50746 1 119 . ASP . 50746 1 120 . PRO . 50746 1 121 . ASP . 50746 1 122 . ASN . 50746 1 123 . GLU . 50746 1 124 . ALA . 50746 1 125 . TYR . 50746 1 126 . GLU . 50746 1 127 . MET . 50746 1 128 . PRO . 50746 1 129 . SER . 50746 1 130 . GLU . 50746 1 131 . GLU . 50746 1 132 . GLY . 50746 1 133 . TYR . 50746 1 134 . GLN . 50746 1 135 . ASP . 50746 1 136 . TYR . 50746 1 137 . GLU . 50746 1 138 . PRO . 50746 1 139 . GLU . 50746 1 140 . ALA . 50746 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 50746 1 . ASP 2 2 50746 1 . VAL 3 3 50746 1 . PHE 4 4 50746 1 . MET 5 5 50746 1 . LYS 6 6 50746 1 . GLY 7 7 50746 1 . LEU 8 8 50746 1 . SER 9 9 50746 1 . LYS 10 10 50746 1 . ALA 11 11 50746 1 . LYS 12 12 50746 1 . GLU 13 13 50746 1 . GLY 14 14 50746 1 . VAL 15 15 50746 1 . VAL 16 16 50746 1 . ALA 17 17 50746 1 . ALA 18 18 50746 1 . ALA 19 19 50746 1 . GLU 20 20 50746 1 . LYS 21 21 50746 1 . THR 22 22 50746 1 . LYS 23 23 50746 1 . GLN 24 24 50746 1 . GLY 25 25 50746 1 . VAL 26 26 50746 1 . ALA 27 27 50746 1 . GLU 28 28 50746 1 . ALA 29 29 50746 1 . ALA 30 30 50746 1 . GLY 31 31 50746 1 . LYS 32 32 50746 1 . THR 33 33 50746 1 . LYS 34 34 50746 1 . GLU 35 35 50746 1 . GLY 36 36 50746 1 . VAL 37 37 50746 1 . LEU 38 38 50746 1 . TYR 39 39 50746 1 . VAL 40 40 50746 1 . GLY 41 41 50746 1 . SER 42 42 50746 1 . LYS 43 43 50746 1 . THR 44 44 50746 1 . LYS 45 45 50746 1 . GLU 46 46 50746 1 . GLY 47 47 50746 1 . VAL 48 48 50746 1 . VAL 49 49 50746 1 . HIS 50 50 50746 1 . GLY 51 51 50746 1 . VAL 52 52 50746 1 . ALA 53 53 50746 1 . THR 54 54 50746 1 . VAL 55 55 50746 1 . ALA 56 56 50746 1 . GLU 57 57 50746 1 . LYS 58 58 50746 1 . THR 59 59 50746 1 . LYS 60 60 50746 1 . GLU 61 61 50746 1 . GLN 62 62 50746 1 . VAL 63 63 50746 1 . THR 64 64 50746 1 . ASN 65 65 50746 1 . VAL 66 66 50746 1 . GLY 67 67 50746 1 . GLY 68 68 50746 1 . ALA 69 69 50746 1 . VAL 70 70 50746 1 . VAL 71 71 50746 1 . THR 72 72 50746 1 . GLY 73 73 50746 1 . VAL 74 74 50746 1 . THR 75 75 50746 1 . ALA 76 76 50746 1 . VAL 77 77 50746 1 . ALA 78 78 50746 1 . GLN 79 79 50746 1 . LYS 80 80 50746 1 . THR 81 81 50746 1 . VAL 82 82 50746 1 . GLU 83 83 50746 1 . GLY 84 84 50746 1 . ALA 85 85 50746 1 . GLY 86 86 50746 1 . SER 87 87 50746 1 . ILE 88 88 50746 1 . ALA 89 89 50746 1 . ALA 90 90 50746 1 . ALA 91 91 50746 1 . THR 92 92 50746 1 . GLY 93 93 50746 1 . PHE 94 94 50746 1 . VAL 95 95 50746 1 . LYS 96 96 50746 1 . LYS 97 97 50746 1 . ASP 98 98 50746 1 . GLN 99 99 50746 1 . LEU 100 100 50746 1 . GLY 101 101 50746 1 . LYS 102 102 50746 1 . ASN 103 103 50746 1 . GLU 104 104 50746 1 . GLU 105 105 50746 1 . GLY 106 106 50746 1 . ALA 107 107 50746 1 . PRO 108 108 50746 1 . GLN 109 109 50746 1 . GLU 110 110 50746 1 . GLY 111 111 50746 1 . ILE 112 112 50746 1 . LEU 113 113 50746 1 . GLU 114 114 50746 1 . ASP 115 115 50746 1 . MET 116 116 50746 1 . PRO 117 117 50746 1 . VAL 118 118 50746 1 . ASP 119 119 50746 1 . PRO 120 120 50746 1 . ASP 121 121 50746 1 . ASN 122 122 50746 1 . GLU 123 123 50746 1 . ALA 124 124 50746 1 . TYR 125 125 50746 1 . GLU 126 126 50746 1 . MET 127 127 50746 1 . PRO 128 128 50746 1 . SER 129 129 50746 1 . GLU 130 130 50746 1 . GLU 131 131 50746 1 . GLY 132 132 50746 1 . TYR 133 133 50746 1 . GLN 134 134 50746 1 . ASP 135 135 50746 1 . TYR 136 136 50746 1 . GLU 137 137 50746 1 . PRO 138 138 50746 1 . GLU 139 139 50746 1 . ALA 140 140 50746 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 50746 _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 . . . . . . . . . . . . . 50746 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 50746 _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 . . pET-21a . . . 50746 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50746 _Sample.ID 1 _Sample.Name 'lipid-bound alpha-synuclein' _Sample.Type 'gel solution' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% H20' _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-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 20.75 . . uM . . . . 50746 1 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 50746 1 3 'DOPA:DOPC (41:59)' 'natural abundance' . . . . . . 2.075 . . mM . . . . 50746 1 4 H20 'natural abundance' . . . . . . 100 . . % . . . . 50746 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 50746 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'lipid-bound alpha-synuclein' _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 pH 7.4 . pH 50746 1 pressure 1 . atm 50746 1 temperature 278 . K 50746 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50746 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version 1.9 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignments' . 50746 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50746 _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 . 50746 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50746 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50746 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 50746 _NMR_spectrometer.ID 1 _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 800.230 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 50746 _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' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50746 1 2 '2D 13C/13C TOBSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50746 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50746 1 4 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50746 1 5 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50746 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50746 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 50746 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Reference _Chem_shift_reference.Details 'DSS and adamantane' 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+adamantane 'methyl carbon' . . . . ppm 40.48 external direct 1 . . . . . 50746 1 H 1 na 'methyl carbons' . . . . ppm 0 external indirect 0.251449530 . . . . . 50746 1 N 15 na 'methyl carbons' . . . . ppm 0 external indirect 2.4815130632 . . . . . 50746 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 50746 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'lipid-bound alpha 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 . _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 2 '2D 13C/13C TOBSY' . . . 50746 1 3 '3D HNCO' . . . 50746 1 4 '3D HNCA' . . . 50746 1 5 '3D HN(CO)CA' . . . 50746 1 6 '3D CBCA(CO)NH' . . . 50746 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 . . 50746 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 . 1 101 101 GLY C C 13 174.227 0.1 . 1 . . . . . 101 GLY C . 50746 1 2 . 1 . 1 101 101 GLY CA C 13 45.254 0.1 . 1 . . . . . 101 GLY CA . 50746 1 3 . 1 . 1 102 102 LYS H H 1 8.035 0.01 . 1 . . . . . 102 LYS H . 50746 1 4 . 1 . 1 102 102 LYS C C 13 176.586 0.1 . 1 . . . . . 102 LYS C . 50746 1 5 . 1 . 1 102 102 LYS CA C 13 56.414 0.1 . 1 . . . . . 102 LYS CA . 50746 1 6 . 1 . 1 102 102 LYS CB C 13 32.878 0.1 . 1 . . . . . 102 LYS CB . 50746 1 7 . 1 . 1 102 102 LYS CG C 13 24.728 0.1 . 1 . . . . . 102 LYS CG . 50746 1 8 . 1 . 1 102 102 LYS CD C 13 29.003 0.1 . 1 . . . . . 102 LYS CD . 50746 1 9 . 1 . 1 102 102 LYS CE C 13 41.987 0.1 . 1 . . . . . 102 LYS CE . 50746 1 10 . 1 . 1 102 102 LYS N N 15 120.523 0.1 . 1 . . . . . 102 LYS N . 50746 1 11 . 1 . 1 103 103 ASN H H 1 8.425 0.01 . 1 . . . . . 103 ASN H . 50746 1 12 . 1 . 1 103 103 ASN C C 13 175.236 0.1 . 1 . . . . . 103 ASN C . 50746 1 13 . 1 . 1 103 103 ASN CA C 13 53.218 0.1 . 1 . . . . . 103 ASN CA . 50746 1 14 . 1 . 1 103 103 ASN CB C 13 39.056 0.1 . 1 . . . . . 103 ASN CB . 50746 1 15 . 1 . 1 103 103 ASN N N 15 119.286 0.1 . 1 . . . . . 103 ASN N . 50746 1 16 . 1 . 1 104 104 GLU H H 1 8.182 0.01 . 1 . . . . . 104 GLU H . 50746 1 17 . 1 . 1 104 104 GLU C C 13 176.477 0.1 . 1 . . . . . 104 GLU C . 50746 1 18 . 1 . 1 104 104 GLU CA C 13 56.582 0.1 . 1 . . . . . 104 GLU CA . 50746 1 19 . 1 . 1 104 104 GLU CB C 13 29.89 0.1 . 1 . . . . . 104 GLU CB . 50746 1 20 . 1 . 1 104 104 GLU N N 15 121.078 0.1 . 1 . . . . . 104 GLU N . 50746 1 21 . 1 . 1 105 105 GLU H H 1 8.187 0.01 . 1 . . . . . 105 GLU H . 50746 1 22 . 1 . 1 105 105 GLU C C 13 176.92 0.1 . 1 . . . . . 105 GLU C . 50746 1 23 . 1 . 1 105 105 GLU CA C 13 56.731 0.1 . 1 . . . . . 105 GLU CA . 50746 1 24 . 1 . 1 105 105 GLU CB C 13 29.902 0.1 . 1 . . . . . 105 GLU CB . 50746 1 25 . 1 . 1 105 105 GLU N N 15 121.023 0.1 . 1 . . . . . 105 GLU N . 50746 1 26 . 1 . 1 106 106 GLY H H 1 8.221 0.01 . 1 . . . . . 106 GLY H . 50746 1 27 . 1 . 1 106 106 GLY C C 13 173.368 0.1 . 1 . . . . . 106 GLY C . 50746 1 28 . 1 . 1 106 106 GLY CA C 13 44.941 0.1 . 1 . . . . . 106 GLY CA . 50746 1 29 . 1 . 1 106 106 GLY N N 15 109.797 0.1 . 1 . . . . . 106 GLY N . 50746 1 30 . 1 . 1 107 107 ALA H H 1 7.927 0.01 . 1 . . . . . 107 ALA H . 50746 1 31 . 1 . 1 107 107 ALA CA C 13 50.409 0.1 . 1 . . . . . 107 ALA CA . 50746 1 32 . 1 . 1 107 107 ALA CB C 13 18.189 0.1 . 1 . . . . . 107 ALA CB . 50746 1 33 . 1 . 1 107 107 ALA N N 15 124.619 0.1 . 1 . . . . . 107 ALA N . 50746 1 34 . 1 . 1 108 108 PRO C C 13 177.065 0.1 . 1 . . . . . 108 PRO C . 50746 1 35 . 1 . 1 108 108 PRO CA C 13 63.043 0.1 . 1 . . . . . 108 PRO CA . 50746 1 36 . 1 . 1 108 108 PRO CB C 13 32.321 0.1 . 1 . . . . . 108 PRO CB . 50746 1 37 . 1 . 1 109 109 GLN H H 1 8.384 0.01 . 1 . . . . . 109 GLN H . 50746 1 38 . 1 . 1 109 109 GLN C C 13 175.925 0.1 . 1 . . . . . 109 GLN C . 50746 1 39 . 1 . 1 109 109 GLN CA C 13 55.78 0.1 . 1 . . . . . 109 GLN CA . 50746 1 40 . 1 . 1 109 109 GLN CB C 13 30.006 0.1 . 1 . . . . . 109 GLN CB . 50746 1 41 . 1 . 1 109 109 GLN N N 15 120.576 0.1 . 1 . . . . . 109 GLN N . 50746 1 42 . 1 . 1 110 110 GLU H H 1 8.27 0.01 . 1 . . . . . 110 GLU H . 50746 1 43 . 1 . 1 110 110 GLU C C 13 176.887 0.1 . 1 . . . . . 110 GLU C . 50746 1 44 . 1 . 1 110 110 GLU CA C 13 56.661 0.1 . 1 . . . . . 110 GLU CA . 50746 1 45 . 1 . 1 110 110 GLU CB C 13 29.999 0.1 . 1 . . . . . 110 GLU CB . 50746 1 46 . 1 . 1 110 110 GLU N N 15 121.606 0.1 . 1 . . . . . 110 GLU N . 50746 1 47 . 1 . 1 111 111 GLY H H 1 8.274 0.01 . 1 . . . . . 111 GLY H . 50746 1 48 . 1 . 1 111 111 GLY C C 13 173.905 0.1 . 1 . . . . . 111 GLY C . 50746 1 49 . 1 . 1 111 111 GLY CA C 13 45.275 0.1 . 1 . . . . . 111 GLY CA . 50746 1 50 . 1 . 1 111 111 GLY N N 15 109.788 0.1 . 1 . . . . . 111 GLY N . 50746 1 51 . 1 . 1 112 112 ILE H H 1 7.736 0.01 . 1 . . . . . 112 ILE H . 50746 1 52 . 1 . 1 112 112 ILE C C 13 176.263 0.1 . 1 . . . . . 112 ILE C . 50746 1 53 . 1 . 1 112 112 ILE CA C 13 60.969 0.1 . 1 . . . . . 112 ILE CA . 50746 1 54 . 1 . 1 112 112 ILE CB C 13 38.464 0.1 . 1 . . . . . 112 ILE CB . 50746 1 55 . 1 . 1 112 112 ILE CG1 C 13 27.084 0.1 . 1 . . . . . 112 ILE CG1 . 50746 1 56 . 1 . 1 112 112 ILE CG2 C 13 17.614 0.1 . 1 . . . . . 112 ILE CG2 . 50746 1 57 . 1 . 1 112 112 ILE CD1 C 13 12.878 0.1 . 1 . . . . . 112 ILE CD1 . 50746 1 58 . 1 . 1 112 112 ILE N N 15 119.537 0.1 . 1 . . . . . 112 ILE N . 50746 1 59 . 1 . 1 113 113 LEU H H 1 8.133 0.01 . 1 . . . . . 113 LEU H . 50746 1 60 . 1 . 1 113 113 LEU C C 13 177.26 0.1 . 1 . . . . . 113 LEU C . 50746 1 61 . 1 . 1 113 113 LEU CA C 13 55.068 0.1 . 1 . . . . . 113 LEU CA . 50746 1 62 . 1 . 1 113 113 LEU CB C 13 42.11 0.1 . 1 . . . . . 113 LEU CB . 50746 1 63 . 1 . 1 113 113 LEU CG C 13 26.835 0.1 . 1 . . . . . 113 LEU CG . 50746 1 64 . 1 . 1 113 113 LEU CD1 C 13 23.402 0.1 . 2 . . . . . 113 LEU CD1 . 50746 1 65 . 1 . 1 113 113 LEU N N 15 125.617 0.1 . 1 . . . . . 113 LEU N . 50746 1 66 . 1 . 1 114 114 GLU H H 1 8.146 0.01 . 1 . . . . . 114 GLU H . 50746 1 67 . 1 . 1 114 114 GLU C C 13 175.847 0.1 . 1 . . . . . 114 GLU C . 50746 1 68 . 1 . 1 114 114 GLU CA C 13 56.596 0.1 . 1 . . . . . 114 GLU CA . 50746 1 69 . 1 . 1 114 114 GLU CB C 13 30.412 0.1 . 1 . . . . . 114 GLU CB . 50746 1 70 . 1 . 1 114 114 GLU N N 15 121.158 0.1 . 1 . . . . . 114 GLU N . 50746 1 71 . 1 . 1 115 115 ASP H H 1 8.083 0.01 . 1 . . . . . 115 ASP H . 50746 1 72 . 1 . 1 115 115 ASP C C 13 175.618 0.1 . 1 . . . . . 115 ASP C . 50746 1 73 . 1 . 1 115 115 ASP CA C 13 54.15 0.1 . 1 . . . . . 115 ASP CA . 50746 1 74 . 1 . 1 115 115 ASP CB C 13 41.072 0.1 . 1 . . . . . 115 ASP CB . 50746 1 75 . 1 . 1 115 115 ASP N N 15 120.218 0.1 . 1 . . . . . 115 ASP N . 50746 1 76 . 1 . 1 116 116 MET H H 1 7.912 0.01 . 1 . . . . . 116 MET H . 50746 1 77 . 1 . 1 116 116 MET CA C 13 53.118 0.1 . 1 . . . . . 116 MET CA . 50746 1 78 . 1 . 1 116 116 MET N N 15 121.165 0.1 . 1 . . . . . 116 MET N . 50746 1 79 . 1 . 1 117 117 PRO C C 13 176.581 0.1 . 1 . . . . . 117 PRO C . 50746 1 80 . 1 . 1 117 117 PRO CA C 13 62.792 0.1 . 1 . . . . . 117 PRO CA . 50746 1 81 . 1 . 1 117 117 PRO CB C 13 32.037 0.1 . 1 . . . . . 117 PRO CB . 50746 1 82 . 1 . 1 118 118 VAL H H 1 8.022 0.01 . 1 . . . . . 118 VAL H . 50746 1 83 . 1 . 1 118 118 VAL C C 13 175.53 0.1 . 1 . . . . . 118 VAL C . 50746 1 84 . 1 . 1 118 118 VAL CA C 13 61.902 0.1 . 1 . . . . . 118 VAL CA . 50746 1 85 . 1 . 1 118 118 VAL CB C 13 32.904 0.1 . 1 . . . . . 118 VAL CB . 50746 1 86 . 1 . 1 118 118 VAL CG1 C 13 21.093 0.1 . 2 . . . . . 118 VAL CG1 . 50746 1 87 . 1 . 1 118 118 VAL CG2 C 13 20.391 0.1 . 2 . . . . . 118 VAL CG2 . 50746 1 88 . 1 . 1 118 118 VAL N N 15 120.027 0.1 . 1 . . . . . 118 VAL N . 50746 1 89 . 1 . 1 119 119 ASP H H 1 8.233 0.01 . 1 . . . . . 119 ASP H . 50746 1 90 . 1 . 1 119 119 ASP CA C 13 51.768 0.1 . 1 . . . . . 119 ASP CA . 50746 1 91 . 1 . 1 119 119 ASP CB C 13 41.318 0.1 . 1 . . . . . 119 ASP CB . 50746 1 92 . 1 . 1 119 119 ASP N N 15 124.899 0.1 . 1 . . . . . 119 ASP N . 50746 1 93 . 1 . 1 120 120 PRO C C 13 176.907 0.1 . 1 . . . . . 120 PRO C . 50746 1 94 . 1 . 1 120 120 PRO CA C 13 63.586 0.1 . 1 . . . . . 120 PRO CA . 50746 1 95 . 1 . 1 120 120 PRO CB C 13 32.502 0.1 . 1 . . . . . 120 PRO CB . 50746 1 96 . 1 . 1 121 121 ASP H H 1 8.145 0.01 . 1 . . . . . 121 ASP H . 50746 1 97 . 1 . 1 121 121 ASP C C 13 176.072 0.1 . 1 . . . . . 121 ASP C . 50746 1 98 . 1 . 1 121 121 ASP CA C 13 54.524 0.1 . 1 . . . . . 121 ASP CA . 50746 1 99 . 1 . 1 121 121 ASP CB C 13 40.967 0.1 . 1 . . . . . 121 ASP CB . 50746 1 100 . 1 . 1 121 121 ASP N N 15 118.343 0.1 . 1 . . . . . 121 ASP N . 50746 1 101 . 1 . 1 122 122 ASN H H 1 7.815 0.01 . 1 . . . . . 122 ASN H . 50746 1 102 . 1 . 1 122 122 ASN C C 13 175.422 0.1 . 1 . . . . . 122 ASN C . 50746 1 103 . 1 . 1 122 122 ASN CA C 13 53.362 0.1 . 1 . . . . . 122 ASN CA . 50746 1 104 . 1 . 1 122 122 ASN CB C 13 39.232 0.1 . 1 . . . . . 122 ASN CB . 50746 1 105 . 1 . 1 122 122 ASN N N 15 118.553 0.1 . 1 . . . . . 122 ASN N . 50746 1 106 . 1 . 1 123 123 GLU H H 1 8.22 0.01 . 1 . . . . . 123 GLU H . 50746 1 107 . 1 . 1 123 123 GLU C C 13 176.176 0.1 . 1 . . . . . 123 GLU C . 50746 1 108 . 1 . 1 123 123 GLU CA C 13 56.933 0.1 . 1 . . . . . 123 GLU CA . 50746 1 109 . 1 . 1 123 123 GLU CB C 13 29.916 0.1 . 1 . . . . . 123 GLU CB . 50746 1 110 . 1 . 1 123 123 GLU N N 15 121.573 0.1 . 1 . . . . . 123 GLU N . 50746 1 111 . 1 . 1 124 124 ALA H H 1 8.04 0.01 . 1 . . . . . 124 ALA H . 50746 1 112 . 1 . 1 124 124 ALA C C 13 177.289 0.1 . 1 . . . . . 124 ALA C . 50746 1 113 . 1 . 1 124 124 ALA CA C 13 52.408 0.1 . 1 . . . . . 124 ALA CA . 50746 1 114 . 1 . 1 124 124 ALA CB C 13 19.03 0.1 . 1 . . . . . 124 ALA CB . 50746 1 115 . 1 . 1 124 124 ALA N N 15 123.316 0.1 . 1 . . . . . 124 ALA N . 50746 1 116 . 1 . 1 125 125 TYR H H 1 7.715 0.01 . 1 . . . . . 125 TYR H . 50746 1 117 . 1 . 1 125 125 TYR C C 13 175.295 0.1 . 1 . . . . . 125 TYR C . 50746 1 118 . 1 . 1 125 125 TYR CA C 13 57.781 0.1 . 1 . . . . . 125 TYR CA . 50746 1 119 . 1 . 1 125 125 TYR CB C 13 38.921 0.1 . 1 . . . . . 125 TYR CB . 50746 1 120 . 1 . 1 125 125 TYR N N 15 118.865 0.1 . 1 . . . . . 125 TYR N . 50746 1 121 . 1 . 1 126 126 GLU H H 1 7.881 0.01 . 1 . . . . . 126 GLU H . 50746 1 122 . 1 . 1 126 126 GLU C C 13 175.391 0.1 . 1 . . . . . 126 GLU C . 50746 1 123 . 1 . 1 126 126 GLU CA C 13 55.592 0.1 . 1 . . . . . 126 GLU CA . 50746 1 124 . 1 . 1 126 126 GLU CB C 13 30.579 0.1 . 1 . . . . . 126 GLU CB . 50746 1 125 . 1 . 1 126 126 GLU N N 15 122.729 0.1 . 1 . . . . . 126 GLU N . 50746 1 126 . 1 . 1 127 127 MET H H 1 8.132 0.01 . 1 . . . . . 127 MET H . 50746 1 127 . 1 . 1 127 127 MET CA C 13 53.177 0.1 . 1 . . . . . 127 MET CA . 50746 1 128 . 1 . 1 127 127 MET N N 15 122.923 0.1 . 1 . . . . . 127 MET N . 50746 1 129 . 1 . 1 128 128 PRO C C 13 176.883 0.1 . 1 . . . . . 128 PRO C . 50746 1 130 . 1 . 1 128 128 PRO CA C 13 63.076 0.1 . 1 . . . . . 128 PRO CA . 50746 1 131 . 1 . 1 128 128 PRO CB C 13 32.55 0.1 . 1 . . . . . 128 PRO CB . 50746 1 132 . 1 . 1 129 129 SER H H 1 8.252 0.01 . 1 . . . . . 129 SER H . 50746 1 133 . 1 . 1 129 129 SER C C 13 174.834 0.1 . 1 . . . . . 129 SER C . 50746 1 134 . 1 . 1 129 129 SER CA C 13 58.372 0.1 . 1 . . . . . 129 SER CA . 50746 1 135 . 1 . 1 129 129 SER CB C 13 63.707 0.1 . 1 . . . . . 129 SER CB . 50746 1 136 . 1 . 1 129 129 SER N N 15 116.198 0.1 . 1 . . . . . 129 SER N . 50746 1 137 . 1 . 1 130 130 GLU H H 1 8.325 0.01 . 1 . . . . . 130 GLU H . 50746 1 138 . 1 . 1 130 130 GLU C C 13 176.476 0.1 . 1 . . . . . 130 GLU C . 50746 1 139 . 1 . 1 130 130 GLU CA C 13 56.571 0.1 . 1 . . . . . 130 GLU CA . 50746 1 140 . 1 . 1 130 130 GLU CB C 13 29.987 0.1 . 1 . . . . . 130 GLU CB . 50746 1 141 . 1 . 1 130 130 GLU N N 15 122.395 0.1 . 1 . . . . . 130 GLU N . 50746 1 142 . 1 . 1 131 131 GLU H H 1 8.237 0.01 . 1 . . . . . 131 GLU H . 50746 1 143 . 1 . 1 131 131 GLU C C 13 176.923 0.1 . 1 . . . . . 131 GLU C . 50746 1 144 . 1 . 1 131 131 GLU CA C 13 56.82 0.1 . 1 . . . . . 131 GLU CA . 50746 1 145 . 1 . 1 131 131 GLU CB C 13 29.943 0.1 . 1 . . . . . 131 GLU CB . 50746 1 146 . 1 . 1 131 131 GLU N N 15 121.461 0.1 . 1 . . . . . 131 GLU N . 50746 1 147 . 1 . 1 132 132 GLY H H 1 8.169 0.01 . 1 . . . . . 132 GLY H . 50746 1 148 . 1 . 1 132 132 GLY C C 13 173.934 0.1 . 1 . . . . . 132 GLY C . 50746 1 149 . 1 . 1 132 132 GLY CA C 13 45.139 0.1 . 1 . . . . . 132 GLY CA . 50746 1 150 . 1 . 1 132 132 GLY N N 15 109.41 0.1 . 1 . . . . . 132 GLY N . 50746 1 151 . 1 . 1 133 133 TYR H H 1 7.82 0.01 . 1 . . . . . 133 TYR H . 50746 1 152 . 1 . 1 133 133 TYR C C 13 175.853 0.1 . 1 . . . . . 133 TYR C . 50746 1 153 . 1 . 1 133 133 TYR CA C 13 58.063 0.1 . 1 . . . . . 133 TYR CA . 50746 1 154 . 1 . 1 133 133 TYR CB C 13 38.514 0.1 . 1 . . . . . 133 TYR CB . 50746 1 155 . 1 . 1 133 133 TYR N N 15 119.839 0.1 . 1 . . . . . 133 TYR N . 50746 1 156 . 1 . 1 134 134 GLN H H 1 8.096 0.01 . 1 . . . . . 134 GLN H . 50746 1 157 . 1 . 1 134 134 GLN C C 13 175.105 0.1 . 1 . . . . . 134 GLN C . 50746 1 158 . 1 . 1 134 134 GLN CA C 13 55.64 0.1 . 1 . . . . . 134 GLN CA . 50746 1 159 . 1 . 1 134 134 GLN CB C 13 30.142 0.1 . 1 . . . . . 134 GLN CB . 50746 1 160 . 1 . 1 134 134 GLN N N 15 121.682 0.1 . 1 . . . . . 134 GLN N . 50746 1 161 . 1 . 1 135 135 ASP H H 1 8.025 0.01 . 1 . . . . . 135 ASP H . 50746 1 162 . 1 . 1 135 135 ASP C C 13 175.433 0.1 . 1 . . . . . 135 ASP C . 50746 1 163 . 1 . 1 135 135 ASP CA C 13 54.198 0.1 . 1 . . . . . 135 ASP CA . 50746 1 164 . 1 . 1 135 135 ASP CB C 13 41.193 0.1 . 1 . . . . . 135 ASP CB . 50746 1 165 . 1 . 1 135 135 ASP N N 15 120.897 0.1 . 1 . . . . . 135 ASP N . 50746 1 166 . 1 . 1 136 136 TYR H H 1 7.771 0.01 . 1 . . . . . 136 TYR H . 50746 1 167 . 1 . 1 136 136 TYR C C 13 174.94 0.1 . 1 . . . . . 136 TYR C . 50746 1 168 . 1 . 1 136 136 TYR CA C 13 57.546 0.1 . 1 . . . . . 136 TYR CA . 50746 1 169 . 1 . 1 136 136 TYR CB C 13 39.042 0.1 . 1 . . . . . 136 TYR CB . 50746 1 170 . 1 . 1 136 136 TYR N N 15 119.973 0.1 . 1 . . . . . 136 TYR N . 50746 1 171 . 1 . 1 137 137 GLU H H 1 7.973 0.01 . 1 . . . . . 137 GLU H . 50746 1 172 . 1 . 1 137 137 GLU CA C 13 53.453 0.1 . 1 . . . . . 137 GLU CA . 50746 1 173 . 1 . 1 137 137 GLU CB C 13 30.234 0.1 . 1 . . . . . 137 GLU CB . 50746 1 174 . 1 . 1 137 137 GLU N N 15 124.919 0.1 . 1 . . . . . 137 GLU N . 50746 1 175 . 1 . 1 138 138 PRO C C 13 176.803 0.1 . 1 . . . . . 138 PRO C . 50746 1 176 . 1 . 1 138 138 PRO CA C 13 62.906 0.1 . 1 . . . . . 138 PRO CA . 50746 1 177 . 1 . 1 138 138 PRO CB C 13 32.651 0.1 . 1 . . . . . 138 PRO CB . 50746 1 178 . 1 . 1 139 139 GLU H H 1 8.313 0.01 . 1 . . . . . 139 GLU H . 50746 1 179 . 1 . 1 139 139 GLU C C 13 175.296 0.1 . 1 . . . . . 139 GLU C . 50746 1 180 . 1 . 1 139 139 GLU CA C 13 56.34 0.1 . 1 . . . . . 139 GLU CA . 50746 1 181 . 1 . 1 139 139 GLU CB C 13 30.26 0.1 . 1 . . . . . 139 GLU CB . 50746 1 182 . 1 . 1 139 139 GLU N N 15 120.915 0.1 . 1 . . . . . 139 GLU N . 50746 1 183 . 1 . 1 140 140 ALA H H 1 7.725 0.01 . 1 . . . . . 140 ALA H . 50746 1 184 . 1 . 1 140 140 ALA CA C 13 53.742 0.1 . 1 . . . . . 140 ALA CA . 50746 1 185 . 1 . 1 140 140 ALA CB C 13 20.21 0.1 . 1 . . . . . 140 ALA CB . 50746 1 186 . 1 . 1 140 140 ALA N N 15 130.397 0.1 . 1 . . . . . 140 ALA N . 50746 1 stop_ save_