data_51148 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51148 _Entry.Title ; Bicelle-bound alpha-Synuclein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-10-21 _Entry.Accession_date 2021-10-21 _Entry.Last_release_date 2021-10-21 _Entry.Original_release_date 2021-10-21 _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 solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Backbone chemical shifts of wildtype alpha-Synuclein bound to DHPC/DMPG/PIP2 based bicelles, measured at 323K at pH=5.0.' _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 Thomas Schwarz . C. . 0000-0002-3812-9446 51148 2 Andreas Beier . . . . 51148 3 Karin Ledolter . . . . 51148 4 Robert Konrat . . . . 51148 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Dept. of Structural and Computational Biology, University of Vienna' . 51148 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51148 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 258 51148 '15N chemical shifts' 132 51148 '1H chemical shifts' 132 51148 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 . . 2023-04-14 2021-10-21 update BMRB 'update entry citation' 51148 1 . . 2023-04-05 2021-10-21 original author 'original release' 51148 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51152 'Backbone chemical shifts of wildtype alpha-Synuclein measured at 323K at pH=5.0' 51148 NCBI 6622 'SNCA synuclein alpha [ Homo sapiens (human) ]' 51148 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51148 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37027427 _Citation.DOI 10.1073/pnas.2201910120 _Citation.Full_citation . _Citation.Title ; High-Resolution Structural Information of Membrane-bound alpha-Synuclein provides Insight into the MoA of the Anti-Parkinson Drug UCB0599 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Nat. Acad. Sci.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences' _Citation.Journal_volume 120 _Citation.Journal_issue 15 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 e2201910120 _Citation.Page_last e2201910120 _Citation.Year 2023 _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 Thomas Schwarz T. C. . . 51148 1 2 Andreas Beier A. . . . 51148 1 3 Karin Ledolter K. . . . 51148 1 4 Thomas Gossenreiter T. . . . 51148 1 5 Theresa Hofurthner T. . . . 51148 1 6 Markus Hartl M. . . . 51148 1 7 Terry Baker T. S. . . 51148 1 8 Richard Taylor R. J. . . 51148 1 9 Robert Konrat R. . . . 51148 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'synuclein, asyn, bicelle, oligomer' 51148 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51148 _Assembly.ID 1 _Assembly.Name 'Bound Synucelin' _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 yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'alpha-Synuclein bound to bicelle (DMPG/DHPC/PIP2)' _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 1 $entity_1 . . yes native yes yes . . . 51148 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51148 _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 'WT protein expressed without tag, sequence numbering from first expressed residue.' _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 Wildtype _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 P37840 . Alpha-synuclein . . . . . . . . . . . . . . 51148 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 . 51148 1 2 . ASP . 51148 1 3 . VAL . 51148 1 4 . PHE . 51148 1 5 . MET . 51148 1 6 . LYS . 51148 1 7 . GLY . 51148 1 8 . LEU . 51148 1 9 . SER . 51148 1 10 . LYS . 51148 1 11 . ALA . 51148 1 12 . LYS . 51148 1 13 . GLU . 51148 1 14 . GLY . 51148 1 15 . VAL . 51148 1 16 . VAL . 51148 1 17 . ALA . 51148 1 18 . ALA . 51148 1 19 . ALA . 51148 1 20 . GLU . 51148 1 21 . LYS . 51148 1 22 . THR . 51148 1 23 . LYS . 51148 1 24 . GLN . 51148 1 25 . GLY . 51148 1 26 . VAL . 51148 1 27 . ALA . 51148 1 28 . GLU . 51148 1 29 . ALA . 51148 1 30 . ALA . 51148 1 31 . GLY . 51148 1 32 . LYS . 51148 1 33 . THR . 51148 1 34 . LYS . 51148 1 35 . GLU . 51148 1 36 . GLY . 51148 1 37 . VAL . 51148 1 38 . LEU . 51148 1 39 . TYR . 51148 1 40 . VAL . 51148 1 41 . GLY . 51148 1 42 . SER . 51148 1 43 . LYS . 51148 1 44 . THR . 51148 1 45 . LYS . 51148 1 46 . GLU . 51148 1 47 . GLY . 51148 1 48 . VAL . 51148 1 49 . VAL . 51148 1 50 . HIS . 51148 1 51 . GLY . 51148 1 52 . VAL . 51148 1 53 . ALA . 51148 1 54 . THR . 51148 1 55 . VAL . 51148 1 56 . ALA . 51148 1 57 . GLU . 51148 1 58 . LYS . 51148 1 59 . THR . 51148 1 60 . LYS . 51148 1 61 . GLU . 51148 1 62 . GLN . 51148 1 63 . VAL . 51148 1 64 . THR . 51148 1 65 . ASN . 51148 1 66 . VAL . 51148 1 67 . GLY . 51148 1 68 . GLY . 51148 1 69 . ALA . 51148 1 70 . VAL . 51148 1 71 . VAL . 51148 1 72 . THR . 51148 1 73 . GLY . 51148 1 74 . VAL . 51148 1 75 . THR . 51148 1 76 . ALA . 51148 1 77 . VAL . 51148 1 78 . ALA . 51148 1 79 . GLN . 51148 1 80 . LYS . 51148 1 81 . THR . 51148 1 82 . VAL . 51148 1 83 . GLU . 51148 1 84 . GLY . 51148 1 85 . ALA . 51148 1 86 . GLY . 51148 1 87 . SER . 51148 1 88 . ILE . 51148 1 89 . ALA . 51148 1 90 . ALA . 51148 1 91 . ALA . 51148 1 92 . THR . 51148 1 93 . GLY . 51148 1 94 . PHE . 51148 1 95 . VAL . 51148 1 96 . LYS . 51148 1 97 . LYS . 51148 1 98 . ASP . 51148 1 99 . GLN . 51148 1 100 . LEU . 51148 1 101 . GLY . 51148 1 102 . LYS . 51148 1 103 . ASN . 51148 1 104 . GLU . 51148 1 105 . GLU . 51148 1 106 . GLY . 51148 1 107 . ALA . 51148 1 108 . PRO . 51148 1 109 . GLN . 51148 1 110 . GLU . 51148 1 111 . GLY . 51148 1 112 . ILE . 51148 1 113 . LEU . 51148 1 114 . GLU . 51148 1 115 . ASP . 51148 1 116 . MET . 51148 1 117 . PRO . 51148 1 118 . VAL . 51148 1 119 . ASP . 51148 1 120 . PRO . 51148 1 121 . ASP . 51148 1 122 . ASN . 51148 1 123 . GLU . 51148 1 124 . ALA . 51148 1 125 . TYR . 51148 1 126 . GLU . 51148 1 127 . MET . 51148 1 128 . PRO . 51148 1 129 . SER . 51148 1 130 . GLU . 51148 1 131 . GLU . 51148 1 132 . GLY . 51148 1 133 . TYR . 51148 1 134 . GLN . 51148 1 135 . ASP . 51148 1 136 . TYR . 51148 1 137 . GLU . 51148 1 138 . PRO . 51148 1 139 . GLU . 51148 1 140 . ALA . 51148 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 51148 1 . ASP 2 2 51148 1 . VAL 3 3 51148 1 . PHE 4 4 51148 1 . MET 5 5 51148 1 . LYS 6 6 51148 1 . GLY 7 7 51148 1 . LEU 8 8 51148 1 . SER 9 9 51148 1 . LYS 10 10 51148 1 . ALA 11 11 51148 1 . LYS 12 12 51148 1 . GLU 13 13 51148 1 . GLY 14 14 51148 1 . VAL 15 15 51148 1 . VAL 16 16 51148 1 . ALA 17 17 51148 1 . ALA 18 18 51148 1 . ALA 19 19 51148 1 . GLU 20 20 51148 1 . LYS 21 21 51148 1 . THR 22 22 51148 1 . LYS 23 23 51148 1 . GLN 24 24 51148 1 . GLY 25 25 51148 1 . VAL 26 26 51148 1 . ALA 27 27 51148 1 . GLU 28 28 51148 1 . ALA 29 29 51148 1 . ALA 30 30 51148 1 . GLY 31 31 51148 1 . LYS 32 32 51148 1 . THR 33 33 51148 1 . LYS 34 34 51148 1 . GLU 35 35 51148 1 . GLY 36 36 51148 1 . VAL 37 37 51148 1 . LEU 38 38 51148 1 . TYR 39 39 51148 1 . VAL 40 40 51148 1 . GLY 41 41 51148 1 . SER 42 42 51148 1 . LYS 43 43 51148 1 . THR 44 44 51148 1 . LYS 45 45 51148 1 . GLU 46 46 51148 1 . GLY 47 47 51148 1 . VAL 48 48 51148 1 . VAL 49 49 51148 1 . HIS 50 50 51148 1 . GLY 51 51 51148 1 . VAL 52 52 51148 1 . ALA 53 53 51148 1 . THR 54 54 51148 1 . VAL 55 55 51148 1 . ALA 56 56 51148 1 . GLU 57 57 51148 1 . LYS 58 58 51148 1 . THR 59 59 51148 1 . LYS 60 60 51148 1 . GLU 61 61 51148 1 . GLN 62 62 51148 1 . VAL 63 63 51148 1 . THR 64 64 51148 1 . ASN 65 65 51148 1 . VAL 66 66 51148 1 . GLY 67 67 51148 1 . GLY 68 68 51148 1 . ALA 69 69 51148 1 . VAL 70 70 51148 1 . VAL 71 71 51148 1 . THR 72 72 51148 1 . GLY 73 73 51148 1 . VAL 74 74 51148 1 . THR 75 75 51148 1 . ALA 76 76 51148 1 . VAL 77 77 51148 1 . ALA 78 78 51148 1 . GLN 79 79 51148 1 . LYS 80 80 51148 1 . THR 81 81 51148 1 . VAL 82 82 51148 1 . GLU 83 83 51148 1 . GLY 84 84 51148 1 . ALA 85 85 51148 1 . GLY 86 86 51148 1 . SER 87 87 51148 1 . ILE 88 88 51148 1 . ALA 89 89 51148 1 . ALA 90 90 51148 1 . ALA 91 91 51148 1 . THR 92 92 51148 1 . GLY 93 93 51148 1 . PHE 94 94 51148 1 . VAL 95 95 51148 1 . LYS 96 96 51148 1 . LYS 97 97 51148 1 . ASP 98 98 51148 1 . GLN 99 99 51148 1 . LEU 100 100 51148 1 . GLY 101 101 51148 1 . LYS 102 102 51148 1 . ASN 103 103 51148 1 . GLU 104 104 51148 1 . GLU 105 105 51148 1 . GLY 106 106 51148 1 . ALA 107 107 51148 1 . PRO 108 108 51148 1 . GLN 109 109 51148 1 . GLU 110 110 51148 1 . GLY 111 111 51148 1 . ILE 112 112 51148 1 . LEU 113 113 51148 1 . GLU 114 114 51148 1 . ASP 115 115 51148 1 . MET 116 116 51148 1 . PRO 117 117 51148 1 . VAL 118 118 51148 1 . ASP 119 119 51148 1 . PRO 120 120 51148 1 . ASP 121 121 51148 1 . ASN 122 122 51148 1 . GLU 123 123 51148 1 . ALA 124 124 51148 1 . TYR 125 125 51148 1 . GLU 126 126 51148 1 . MET 127 127 51148 1 . PRO 128 128 51148 1 . SER 129 129 51148 1 . GLU 130 130 51148 1 . GLU 131 131 51148 1 . GLY 132 132 51148 1 . TYR 133 133 51148 1 . GLN 134 134 51148 1 . ASP 135 135 51148 1 . TYR 136 136 51148 1 . GLU 137 137 51148 1 . PRO 138 138 51148 1 . GLU 139 139 51148 1 . ALA 140 140 51148 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 51148 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . SNCA . 51148 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 51148 _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 . . plasmid . . pET-3d . . . 51148 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51148 _Sample.ID 1 _Sample.Name aSynWT_DaDb_Bic _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Partially deuterated alpha-Synuclein bound to Bicelles' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 alpha-synucelin '[U-99% 13C; U-99% 15N; U-20% 2H]' . . 1 $entity_1 . . 100 . . uM . . . . 51148 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 51148 1 3 EDTA 'natural abundance' . . . . . . 100 . . uM . . . . 51148 1 4 'sodium azide' 'natural abundance' . . . . . . 100 . . uM . . . . 51148 1 5 DHPC 'natural abundance' . . . . . . 10.6 . . mM . . . . 51148 1 6 DMPG 'natural abundance' . . . . . . 5.1 . . mM . . . . 51148 1 7 PIP2 'natural abundance' . . . . . . 1.1 . . mM . . . . 51148 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 51148 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Partially deuterated 15N13C aSyn bound to Bicelle' _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' 21.3 . mM 51148 1 pH 5.5 . pH 51148 1 pressure 1 . atm 51148 1 temperature 323 . K 51148 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51148 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51148 1 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 51148 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Avance III NMR spectrometer' _NMR_spectrometer.Details 'CABINET 700 HD X TB' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 51148 _Experiment_list.ID 1 _Experiment_list.Details ; HNCA and HNCB spectra were collected on 2 separate samples that were produced from the exact same stock solution as the measurement time (48hrs) was limiting for sample stability. ; 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 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'best Trosy version' 51148 1 2 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'best Trosy version with coupling-time obtimised for CB detection' 51148 1 3 '2D 1H-15N TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51148 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 51148 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51148 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51148 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51148 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 51148 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Bicelle-bound aSyn WT backbone shifts' _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 '3D HNCA' . . . 51148 1 2 '3D HNCACB' . . . 51148 1 3 '2D 1H-15N TROSY' . . . 51148 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 . . 51148 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 3 3 VAL CA C 13 61.798 0.047 . 1 . . . . . 3 VAL CA . 51148 1 2 . 1 . 1 3 3 VAL CB C 13 29.227 0.049 . 1 . . . . . 3 VAL CB . 51148 1 3 . 1 . 1 4 4 PHE H H 1 7.929 0.003 . 1 . . . . . 4 PHE H . 51148 1 4 . 1 . 1 4 4 PHE CA C 13 57.396 0.008 . 1 . . . . . 4 PHE CA . 51148 1 5 . 1 . 1 4 4 PHE CB C 13 36.339 0.023 . 1 . . . . . 4 PHE CB . 51148 1 6 . 1 . 1 4 4 PHE N N 15 120.597 0.050 . 1 . . . . . 4 PHE N . 51148 1 7 . 1 . 1 5 5 MET H H 1 7.993 0.004 . 1 . . . . . 5 MET H . 51148 1 8 . 1 . 1 5 5 MET CA C 13 54.485 0.020 . 1 . . . . . 5 MET CA . 51148 1 9 . 1 . 1 5 5 MET CB C 13 29.207 0.021 . 1 . . . . . 5 MET CB . 51148 1 10 . 1 . 1 5 5 MET N N 15 118.639 0.021 . 1 . . . . . 5 MET N . 51148 1 11 . 1 . 1 6 6 LYS H H 1 8.159 0.001 . 1 . . . . . 6 LYS H . 51148 1 12 . 1 . 1 6 6 LYS CA C 13 56.295 0.025 . 1 . . . . . 6 LYS CA . 51148 1 13 . 1 . 1 6 6 LYS CB C 13 29.405 0.041 . 1 . . . . . 6 LYS CB . 51148 1 14 . 1 . 1 6 6 LYS N N 15 121.106 0.008 . 1 . . . . . 6 LYS N . 51148 1 15 . 1 . 1 7 7 GLY H H 1 8.161 0.002 . 1 . . . . . 7 GLY H . 51148 1 16 . 1 . 1 7 7 GLY CA C 13 44.427 0.016 . 1 . . . . . 7 GLY CA . 51148 1 17 . 1 . 1 7 7 GLY N N 15 107.948 0.035 . 1 . . . . . 7 GLY N . 51148 1 18 . 1 . 1 8 8 LEU H H 1 8.073 0.004 . 1 . . . . . 8 LEU H . 51148 1 19 . 1 . 1 8 8 LEU CA C 13 55.136 0.000 . 1 . . . . . 8 LEU CA . 51148 1 20 . 1 . 1 8 8 LEU CB C 13 38.761 0.008 . 1 . . . . . 8 LEU CB . 51148 1 21 . 1 . 1 8 8 LEU N N 15 121.781 0.069 . 1 . . . . . 8 LEU N . 51148 1 22 . 1 . 1 9 9 SER H H 1 8.040 0.002 . 1 . . . . . 9 SER H . 51148 1 23 . 1 . 1 9 9 SER CA C 13 59.442 0.032 . 1 . . . . . 9 SER CA . 51148 1 24 . 1 . 1 9 9 SER CB C 13 60.751 0.014 . 1 . . . . . 9 SER CB . 51148 1 25 . 1 . 1 9 9 SER N N 15 114.476 0.023 . 1 . . . . . 9 SER N . 51148 1 26 . 1 . 1 10 10 LYS H H 1 7.776 0.001 . 1 . . . . . 10 LYS H . 51148 1 27 . 1 . 1 10 10 LYS CA C 13 55.691 0.000 . 1 . . . . . 10 LYS CA . 51148 1 28 . 1 . 1 10 10 LYS CB C 13 29.186 0.000 . 1 . . . . . 10 LYS CB . 51148 1 29 . 1 . 1 10 10 LYS N N 15 121.720 0.020 . 1 . . . . . 10 LYS N . 51148 1 30 . 1 . 1 11 11 ALA H H 1 8.035 0.002 . 1 . . . . . 11 ALA H . 51148 1 31 . 1 . 1 11 11 ALA CA C 13 52.215 0.008 . 1 . . . . . 11 ALA CA . 51148 1 32 . 1 . 1 11 11 ALA CB C 13 15.637 0.016 . 1 . . . . . 11 ALA CB . 51148 1 33 . 1 . 1 11 11 ALA N N 15 122.336 0.009 . 1 . . . . . 11 ALA N . 51148 1 34 . 1 . 1 12 12 LYS H H 1 8.101 0.003 . 1 . . . . . 12 LYS H . 51148 1 35 . 1 . 1 12 12 LYS CA C 13 57.715 0.019 . 1 . . . . . 12 LYS CA . 51148 1 36 . 1 . 1 12 12 LYS CB C 13 29.335 0.052 . 1 . . . . . 12 LYS CB . 51148 1 37 . 1 . 1 12 12 LYS N N 15 117.938 0.036 . 1 . . . . . 12 LYS N . 51148 1 38 . 1 . 1 13 13 GLU H H 1 7.900 0.001 . 1 . . . . . 13 GLU H . 51148 1 39 . 1 . 1 13 13 GLU CA C 13 56.454 0.008 . 1 . . . . . 13 GLU CA . 51148 1 40 . 1 . 1 13 13 GLU CB C 13 26.040 0.020 . 1 . . . . . 13 GLU CB . 51148 1 41 . 1 . 1 13 13 GLU N N 15 117.403 0.009 . 1 . . . . . 13 GLU N . 51148 1 42 . 1 . 1 14 14 GLY H H 1 8.168 0.004 . 1 . . . . . 14 GLY H . 51148 1 43 . 1 . 1 14 14 GLY CA C 13 44.452 0.000 . 1 . . . . . 14 GLY CA . 51148 1 44 . 1 . 1 14 14 GLY N N 15 107.672 0.038 . 1 . . . . . 14 GLY N . 51148 1 45 . 1 . 1 15 15 VAL H H 1 8.121 0.001 . 1 . . . . . 15 VAL H . 51148 1 46 . 1 . 1 15 15 VAL CA C 13 64.001 0.000 . 1 . . . . . 15 VAL CA . 51148 1 47 . 1 . 1 15 15 VAL CB C 13 28.725 0.000 . 1 . . . . . 15 VAL CB . 51148 1 48 . 1 . 1 15 15 VAL N N 15 121.836 0.013 . 1 . . . . . 15 VAL N . 51148 1 49 . 1 . 1 16 16 VAL H H 1 7.976 0.002 . 1 . . . . . 16 VAL H . 51148 1 50 . 1 . 1 16 16 VAL CA C 13 64.393 0.000 . 1 . . . . . 16 VAL CA . 51148 1 51 . 1 . 1 16 16 VAL CB C 13 28.781 0.000 . 1 . . . . . 16 VAL CB . 51148 1 52 . 1 . 1 16 16 VAL N N 15 120.290 0.008 . 1 . . . . . 16 VAL N . 51148 1 53 . 1 . 1 17 17 ALA H H 1 7.910 0.001 . 1 . . . . . 17 ALA H . 51148 1 54 . 1 . 1 17 17 ALA CA C 13 52.414 0.000 . 1 . . . . . 17 ALA CA . 51148 1 55 . 1 . 1 17 17 ALA CB C 13 15.582 0.000 . 1 . . . . . 17 ALA CB . 51148 1 56 . 1 . 1 17 17 ALA N N 15 121.723 0.035 . 1 . . . . . 17 ALA N . 51148 1 57 . 1 . 1 18 18 ALA H H 1 8.015 0.001 . 1 . . . . . 18 ALA H . 51148 1 58 . 1 . 1 18 18 ALA CA C 13 52.247 0.000 . 1 . . . . . 18 ALA CA . 51148 1 59 . 1 . 1 18 18 ALA CB C 13 15.674 0.000 . 1 . . . . . 18 ALA CB . 51148 1 60 . 1 . 1 18 18 ALA N N 15 120.582 0.018 . 1 . . . . . 18 ALA N . 51148 1 61 . 1 . 1 19 19 ALA H H 1 8.480 0.002 . 1 . . . . . 19 ALA H . 51148 1 62 . 1 . 1 19 19 ALA CA C 13 52.834 0.001 . 1 . . . . . 19 ALA CA . 51148 1 63 . 1 . 1 19 19 ALA CB C 13 15.595 0.000 . 1 . . . . . 19 ALA CB . 51148 1 64 . 1 . 1 19 19 ALA N N 15 122.915 0.012 . 1 . . . . . 19 ALA N . 51148 1 65 . 1 . 1 20 20 GLU H H 1 8.225 0.002 . 1 . . . . . 20 GLU H . 51148 1 66 . 1 . 1 20 20 GLU CA C 13 56.541 0.040 . 1 . . . . . 20 GLU CA . 51148 1 67 . 1 . 1 20 20 GLU CB C 13 25.846 0.066 . 1 . . . . . 20 GLU CB . 51148 1 68 . 1 . 1 20 20 GLU N N 15 118.081 0.013 . 1 . . . . . 20 GLU N . 51148 1 69 . 1 . 1 21 21 LYS H H 1 7.939 0.002 . 1 . . . . . 21 LYS H . 51148 1 70 . 1 . 1 21 21 LYS CA C 13 56.145 0.006 . 1 . . . . . 21 LYS CA . 51148 1 71 . 1 . 1 21 21 LYS CB C 13 29.581 0.030 . 1 . . . . . 21 LYS CB . 51148 1 72 . 1 . 1 21 21 LYS N N 15 119.203 0.010 . 1 . . . . . 21 LYS N . 51148 1 73 . 1 . 1 22 22 THR H H 1 7.915 0.005 . 1 . . . . . 22 THR H . 51148 1 74 . 1 . 1 22 22 THR CA C 13 63.688 0.043 . 1 . . . . . 22 THR CA . 51148 1 75 . 1 . 1 22 22 THR CB C 13 66.047 0.039 . 1 . . . . . 22 THR CB . 51148 1 76 . 1 . 1 22 22 THR N N 15 115.625 0.016 . 1 . . . . . 22 THR N . 51148 1 77 . 1 . 1 23 23 LYS H H 1 8.003 0.005 . 1 . . . . . 23 LYS H . 51148 1 78 . 1 . 1 23 23 LYS CA C 13 57.202 0.021 . 1 . . . . . 23 LYS CA . 51148 1 79 . 1 . 1 23 23 LYS CB C 13 29.440 0.011 . 1 . . . . . 23 LYS CB . 51148 1 80 . 1 . 1 23 23 LYS N N 15 121.914 0.020 . 1 . . . . . 23 LYS N . 51148 1 81 . 1 . 1 24 24 GLN H H 1 7.893 0.002 . 1 . . . . . 24 GLN H . 51148 1 82 . 1 . 1 24 24 GLN CA C 13 55.590 0.009 . 1 . . . . . 24 GLN CA . 51148 1 83 . 1 . 1 24 24 GLN CB C 13 25.831 0.021 . 1 . . . . . 24 GLN CB . 51148 1 84 . 1 . 1 24 24 GLN N N 15 118.161 0.058 . 1 . . . . . 24 GLN N . 51148 1 85 . 1 . 1 25 25 GLY H H 1 8.147 0.002 . 1 . . . . . 25 GLY H . 51148 1 86 . 1 . 1 25 25 GLY CA C 13 44.183 0.002 . 1 . . . . . 25 GLY CA . 51148 1 87 . 1 . 1 25 25 GLY N N 15 108.331 0.039 . 1 . . . . . 25 GLY N . 51148 1 88 . 1 . 1 26 26 VAL H H 1 8.158 0.002 . 1 . . . . . 26 VAL H . 51148 1 89 . 1 . 1 26 26 VAL CA C 13 63.050 0.000 . 1 . . . . . 26 VAL CA . 51148 1 90 . 1 . 1 26 26 VAL CB C 13 28.791 0.011 . 1 . . . . . 26 VAL CB . 51148 1 91 . 1 . 1 26 26 VAL N N 15 120.797 0.005 . 1 . . . . . 26 VAL N . 51148 1 92 . 1 . 1 27 27 ALA H H 1 7.940 0.002 . 1 . . . . . 27 ALA H . 51148 1 93 . 1 . 1 27 27 ALA CA C 13 52.289 0.012 . 1 . . . . . 27 ALA CA . 51148 1 94 . 1 . 1 27 27 ALA CB C 13 15.580 0.036 . 1 . . . . . 27 ALA CB . 51148 1 95 . 1 . 1 27 27 ALA N N 15 122.909 0.033 . 1 . . . . . 27 ALA N . 51148 1 96 . 1 . 1 28 28 GLU H H 1 8.017 0.001 . 1 . . . . . 28 GLU H . 51148 1 97 . 1 . 1 28 28 GLU CA C 13 55.496 0.006 . 1 . . . . . 28 GLU CA . 51148 1 98 . 1 . 1 28 28 GLU CB C 13 26.275 0.004 . 1 . . . . . 28 GLU CB . 51148 1 99 . 1 . 1 28 28 GLU N N 15 118.124 0.019 . 1 . . . . . 28 GLU N . 51148 1 100 . 1 . 1 29 29 ALA H H 1 7.911 0.002 . 1 . . . . . 29 ALA H . 51148 1 101 . 1 . 1 29 29 ALA CA C 13 51.514 0.023 . 1 . . . . . 29 ALA CA . 51148 1 102 . 1 . 1 29 29 ALA CB C 13 16.000 0.000 . 1 . . . . . 29 ALA CB . 51148 1 103 . 1 . 1 29 29 ALA N N 15 122.671 0.014 . 1 . . . . . 29 ALA N . 51148 1 104 . 1 . 1 30 30 ALA H H 1 8.260 0.002 . 1 . . . . . 30 ALA H . 51148 1 105 . 1 . 1 30 30 ALA CA C 13 51.714 0.013 . 1 . . . . . 30 ALA CA . 51148 1 106 . 1 . 1 30 30 ALA CB C 13 15.908 0.006 . 1 . . . . . 30 ALA CB . 51148 1 107 . 1 . 1 30 30 ALA N N 15 121.359 0.015 . 1 . . . . . 30 ALA N . 51148 1 108 . 1 . 1 31 31 GLY H H 1 8.041 0.001 . 1 . . . . . 31 GLY H . 51148 1 109 . 1 . 1 31 31 GLY CA C 13 43.900 0.057 . 1 . . . . . 31 GLY CA . 51148 1 110 . 1 . 1 31 31 GLY N N 15 106.457 0.010 . 1 . . . . . 31 GLY N . 51148 1 111 . 1 . 1 32 32 LYS H H 1 7.864 0.001 . 1 . . . . . 32 LYS H . 51148 1 112 . 1 . 1 32 32 LYS CA C 13 54.731 0.007 . 1 . . . . . 32 LYS CA . 51148 1 113 . 1 . 1 32 32 LYS CB C 13 29.869 0.017 . 1 . . . . . 32 LYS CB . 51148 1 114 . 1 . 1 32 32 LYS N N 15 120.577 0.006 . 1 . . . . . 32 LYS N . 51148 1 115 . 1 . 1 33 33 THR H H 1 7.864 0.001 . 1 . . . . . 33 THR H . 51148 1 116 . 1 . 1 33 33 THR CA C 13 61.779 0.043 . 1 . . . . . 33 THR CA . 51148 1 117 . 1 . 1 33 33 THR CB C 13 66.749 0.014 . 1 . . . . . 33 THR CB . 51148 1 118 . 1 . 1 33 33 THR N N 15 114.522 0.015 . 1 . . . . . 33 THR N . 51148 1 119 . 1 . 1 34 34 LYS H H 1 8.047 0.003 . 1 . . . . . 34 LYS H . 51148 1 120 . 1 . 1 34 34 LYS CA C 13 55.913 0.059 . 1 . . . . . 34 LYS CA . 51148 1 121 . 1 . 1 34 34 LYS CB C 13 29.547 0.037 . 1 . . . . . 34 LYS CB . 51148 1 122 . 1 . 1 34 34 LYS N N 15 122.320 0.014 . 1 . . . . . 34 LYS N . 51148 1 123 . 1 . 1 35 35 GLU H H 1 8.016 0.002 . 1 . . . . . 35 GLU H . 51148 1 124 . 1 . 1 35 35 GLU CA C 13 55.262 0.000 . 1 . . . . . 35 GLU CA . 51148 1 125 . 1 . 1 35 35 GLU CB C 13 26.560 0.000 . 1 . . . . . 35 GLU CB . 51148 1 126 . 1 . 1 35 35 GLU N N 15 118.721 0.027 . 1 . . . . . 35 GLU N . 51148 1 127 . 1 . 1 36 36 GLY H H 1 8.123 0.001 . 1 . . . . . 36 GLY H . 51148 1 128 . 1 . 1 36 36 GLY CA C 13 43.932 0.027 . 1 . . . . . 36 GLY CA . 51148 1 129 . 1 . 1 36 36 GLY N N 15 108.342 0.092 . 1 . . . . . 36 GLY N . 51148 1 130 . 1 . 1 37 37 VAL H H 1 7.909 0.002 . 1 . . . . . 37 VAL H . 51148 1 131 . 1 . 1 37 37 VAL CA C 13 61.772 0.004 . 1 . . . . . 37 VAL CA . 51148 1 132 . 1 . 1 37 37 VAL CB C 13 29.290 0.025 . 1 . . . . . 37 VAL CB . 51148 1 133 . 1 . 1 37 37 VAL N N 15 119.657 0.014 . 1 . . . . . 37 VAL N . 51148 1 134 . 1 . 1 38 38 LEU H H 1 7.921 0.001 . 1 . . . . . 38 LEU H . 51148 1 135 . 1 . 1 38 38 LEU CA C 13 53.808 0.007 . 1 . . . . . 38 LEU CA . 51148 1 136 . 1 . 1 38 38 LEU CB C 13 39.030 0.032 . 1 . . . . . 38 LEU CB . 51148 1 137 . 1 . 1 38 38 LEU N N 15 121.678 0.021 . 1 . . . . . 38 LEU N . 51148 1 138 . 1 . 1 39 39 TYR H H 1 7.883 0.002 . 1 . . . . . 39 TYR H . 51148 1 139 . 1 . 1 39 39 TYR CA C 13 56.953 0.018 . 1 . . . . . 39 TYR CA . 51148 1 140 . 1 . 1 39 39 TYR CB C 13 36.047 0.002 . 1 . . . . . 39 TYR CB . 51148 1 141 . 1 . 1 39 39 TYR N N 15 120.541 0.021 . 1 . . . . . 39 TYR N . 51148 1 142 . 1 . 1 40 40 VAL H H 1 7.899 0.002 . 1 . . . . . 40 VAL H . 51148 1 143 . 1 . 1 40 40 VAL CA C 13 61.250 0.010 . 1 . . . . . 40 VAL CA . 51148 1 144 . 1 . 1 40 40 VAL CB C 13 29.498 0.013 . 1 . . . . . 40 VAL CB . 51148 1 145 . 1 . 1 40 40 VAL N N 15 119.844 0.008 . 1 . . . . . 40 VAL N . 51148 1 146 . 1 . 1 41 41 GLY H H 1 8.245 0.003 . 1 . . . . . 41 GLY H . 51148 1 147 . 1 . 1 41 41 GLY CA C 13 43.787 0.043 . 1 . . . . . 41 GLY CA . 51148 1 148 . 1 . 1 41 41 GLY N N 15 110.503 0.005 . 1 . . . . . 41 GLY N . 51148 1 149 . 1 . 1 42 42 SER H H 1 8.136 0.001 . 1 . . . . . 42 SER H . 51148 1 150 . 1 . 1 42 42 SER CA C 13 58.062 0.035 . 1 . . . . . 42 SER CA . 51148 1 151 . 1 . 1 42 42 SER CB C 13 61.323 0.050 . 1 . . . . . 42 SER CB . 51148 1 152 . 1 . 1 42 42 SER N N 15 116.624 0.007 . 1 . . . . . 42 SER N . 51148 1 153 . 1 . 1 43 43 LYS H H 1 8.065 0.005 . 1 . . . . . 43 LYS H . 51148 1 154 . 1 . 1 43 43 LYS CA C 13 54.890 0.024 . 1 . . . . . 43 LYS CA . 51148 1 155 . 1 . 1 43 43 LYS CB C 13 29.557 0.044 . 1 . . . . . 43 LYS CB . 51148 1 156 . 1 . 1 43 43 LYS N N 15 121.903 0.056 . 1 . . . . . 43 LYS N . 51148 1 157 . 1 . 1 44 44 THR H H 1 7.832 0.002 . 1 . . . . . 44 THR H . 51148 1 158 . 1 . 1 44 44 THR CA C 13 61.796 0.001 . 1 . . . . . 44 THR CA . 51148 1 159 . 1 . 1 44 44 THR CB C 13 66.857 0.063 . 1 . . . . . 44 THR CB . 51148 1 160 . 1 . 1 44 44 THR N N 15 114.854 0.006 . 1 . . . . . 44 THR N . 51148 1 161 . 1 . 1 45 45 LYS H H 1 8.112 0.001 . 1 . . . . . 45 LYS H . 51148 1 162 . 1 . 1 45 45 LYS CA C 13 57.013 0.015 . 1 . . . . . 45 LYS CA . 51148 1 163 . 1 . 1 45 45 LYS CB C 13 29.513 0.026 . 1 . . . . . 45 LYS CB . 51148 1 164 . 1 . 1 45 45 LYS N N 15 122.067 0.038 . 1 . . . . . 45 LYS N . 51148 1 165 . 1 . 1 46 46 GLU H H 1 8.146 0.001 . 1 . . . . . 46 GLU H . 51148 1 166 . 1 . 1 46 46 GLU CA C 13 56.094 0.012 . 1 . . . . . 46 GLU CA . 51148 1 167 . 1 . 1 46 46 GLU CB C 13 26.394 0.016 . 1 . . . . . 46 GLU CB . 51148 1 168 . 1 . 1 46 46 GLU N N 15 118.204 0.025 . 1 . . . . . 46 GLU N . 51148 1 169 . 1 . 1 47 47 GLY H H 1 8.101 0.001 . 1 . . . . . 47 GLY H . 51148 1 170 . 1 . 1 47 47 GLY CA C 13 44.270 0.044 . 1 . . . . . 47 GLY CA . 51148 1 171 . 1 . 1 47 47 GLY N N 15 108.134 0.023 . 1 . . . . . 47 GLY N . 51148 1 172 . 1 . 1 48 48 VAL H H 1 8.067 0.001 . 1 . . . . . 48 VAL H . 51148 1 173 . 1 . 1 48 48 VAL CA C 13 63.479 0.015 . 1 . . . . . 48 VAL CA . 51148 1 174 . 1 . 1 48 48 VAL CB C 13 28.799 0.000 . 1 . . . . . 48 VAL CB . 51148 1 175 . 1 . 1 48 48 VAL N N 15 121.864 0.044 . 1 . . . . . 48 VAL N . 51148 1 176 . 1 . 1 49 49 VAL H H 1 8.070 0.001 . 1 . . . . . 49 VAL H . 51148 1 177 . 1 . 1 49 49 VAL CA C 13 63.977 0.043 . 1 . . . . . 49 VAL CA . 51148 1 178 . 1 . 1 49 49 VAL CB C 13 28.789 0.000 . 1 . . . . . 49 VAL CB . 51148 1 179 . 1 . 1 49 49 VAL N N 15 119.595 0.011 . 1 . . . . . 49 VAL N . 51148 1 180 . 1 . 1 50 50 HIS H H 1 8.251 0.003 . 1 . . . . . 50 HIS H . 51148 1 181 . 1 . 1 50 50 HIS CA C 13 55.568 0.012 . 1 . . . . . 50 HIS CA . 51148 1 182 . 1 . 1 50 50 HIS CB C 13 25.815 0.052 . 1 . . . . . 50 HIS CB . 51148 1 183 . 1 . 1 50 50 HIS N N 15 117.704 0.030 . 1 . . . . . 50 HIS N . 51148 1 184 . 1 . 1 51 51 GLY H H 1 8.322 0.001 . 1 . . . . . 51 GLY H . 51148 1 185 . 1 . 1 51 51 GLY CA C 13 44.794 0.051 . 1 . . . . . 51 GLY CA . 51148 1 186 . 1 . 1 51 51 GLY N N 15 109.500 0.016 . 1 . . . . . 51 GLY N . 51148 1 187 . 1 . 1 52 52 VAL H H 1 8.308 0.001 . 1 . . . . . 52 VAL H . 51148 1 188 . 1 . 1 52 52 VAL CA C 13 63.675 0.004 . 1 . . . . . 52 VAL CA . 51148 1 189 . 1 . 1 52 52 VAL CB C 13 28.572 0.000 . 1 . . . . . 52 VAL CB . 51148 1 190 . 1 . 1 52 52 VAL N N 15 121.086 0.021 . 1 . . . . . 52 VAL N . 51148 1 191 . 1 . 1 53 53 ALA H H 1 8.062 0.002 . 1 . . . . . 53 ALA H . 51148 1 192 . 1 . 1 53 53 ALA CA C 13 52.800 0.076 . 1 . . . . . 53 ALA CA . 51148 1 193 . 1 . 1 53 53 ALA CB C 13 15.458 0.040 . 1 . . . . . 53 ALA CB . 51148 1 194 . 1 . 1 53 53 ALA N N 15 122.269 0.039 . 1 . . . . . 53 ALA N . 51148 1 195 . 1 . 1 54 54 THR H H 1 7.899 0.002 . 1 . . . . . 54 THR H . 51148 1 196 . 1 . 1 54 54 THR CA C 13 63.517 0.059 . 1 . . . . . 54 THR CA . 51148 1 197 . 1 . 1 54 54 THR CB C 13 66.431 0.026 . 1 . . . . . 54 THR CB . 51148 1 198 . 1 . 1 54 54 THR N N 15 114.062 0.015 . 1 . . . . . 54 THR N . 51148 1 199 . 1 . 1 55 55 VAL H H 1 7.823 0.001 . 1 . . . . . 55 VAL H . 51148 1 200 . 1 . 1 55 55 VAL CA C 13 63.585 0.013 . 1 . . . . . 55 VAL CA . 51148 1 201 . 1 . 1 55 55 VAL CB C 13 28.831 0.014 . 1 . . . . . 55 VAL CB . 51148 1 202 . 1 . 1 55 55 VAL N N 15 121.566 0.019 . 1 . . . . . 55 VAL N . 51148 1 203 . 1 . 1 56 56 ALA H H 1 8.588 0.002 . 1 . . . . . 56 ALA H . 51148 1 204 . 1 . 1 56 56 ALA CA C 13 52.939 0.039 . 1 . . . . . 56 ALA CA . 51148 1 205 . 1 . 1 56 56 ALA CB C 13 15.655 0.023 . 1 . . . . . 56 ALA CB . 51148 1 206 . 1 . 1 56 56 ALA N N 15 125.149 0.020 . 1 . . . . . 56 ALA N . 51148 1 207 . 1 . 1 57 57 GLU H H 1 8.037 0.002 . 1 . . . . . 57 GLU H . 51148 1 208 . 1 . 1 57 57 GLU CA C 13 56.556 0.004 . 1 . . . . . 57 GLU CA . 51148 1 209 . 1 . 1 57 57 GLU CB C 13 25.792 0.012 . 1 . . . . . 57 GLU CB . 51148 1 210 . 1 . 1 57 57 GLU N N 15 118.139 0.028 . 1 . . . . . 57 GLU N . 51148 1 211 . 1 . 1 58 58 LYS H H 1 8.051 0.001 . 1 . . . . . 58 LYS H . 51148 1 212 . 1 . 1 58 58 LYS CA C 13 56.059 0.009 . 1 . . . . . 58 LYS CA . 51148 1 213 . 1 . 1 58 58 LYS CB C 13 29.514 0.037 . 1 . . . . . 58 LYS CB . 51148 1 214 . 1 . 1 58 58 LYS N N 15 118.908 0.017 . 1 . . . . . 58 LYS N . 51148 1 215 . 1 . 1 59 59 THR H H 1 7.908 0.004 . 1 . . . . . 59 THR H . 51148 1 216 . 1 . 1 59 59 THR CA C 13 63.819 0.093 . 1 . . . . . 59 THR CA . 51148 1 217 . 1 . 1 59 59 THR CB C 13 66.100 0.039 . 1 . . . . . 59 THR CB . 51148 1 218 . 1 . 1 59 59 THR N N 15 115.471 0.022 . 1 . . . . . 59 THR N . 51148 1 219 . 1 . 1 60 60 LYS H H 1 7.973 0.002 . 1 . . . . . 60 LYS H . 51148 1 220 . 1 . 1 60 60 LYS CA C 13 57.368 0.004 . 1 . . . . . 60 LYS CA . 51148 1 221 . 1 . 1 60 60 LYS CB C 13 29.375 0.083 . 1 . . . . . 60 LYS CB . 51148 1 222 . 1 . 1 60 60 LYS N N 15 121.883 0.034 . 1 . . . . . 60 LYS N . 51148 1 223 . 1 . 1 61 61 GLU H H 1 7.931 0.002 . 1 . . . . . 61 GLU H . 51148 1 224 . 1 . 1 61 61 GLU CA C 13 56.136 0.015 . 1 . . . . . 61 GLU CA . 51148 1 225 . 1 . 1 61 61 GLU CB C 13 26.323 0.000 . 1 . . . . . 61 GLU CB . 51148 1 226 . 1 . 1 61 61 GLU N N 15 118.519 0.028 . 1 . . . . . 61 GLU N . 51148 1 227 . 1 . 1 62 62 GLN H H 1 7.866 0.002 . 1 . . . . . 62 GLN H . 51148 1 228 . 1 . 1 62 62 GLN CA C 13 55.256 0.001 . 1 . . . . . 62 GLN CA . 51148 1 229 . 1 . 1 62 62 GLN CB C 13 26.171 0.051 . 1 . . . . . 62 GLN CB . 51148 1 230 . 1 . 1 62 62 GLN N N 15 117.840 0.023 . 1 . . . . . 62 GLN N . 51148 1 231 . 1 . 1 63 63 VAL H H 1 8.099 0.006 . 1 . . . . . 63 VAL H . 51148 1 232 . 1 . 1 63 63 VAL CA C 13 62.809 0.148 . 1 . . . . . 63 VAL CA . 51148 1 233 . 1 . 1 63 63 VAL CB C 13 28.948 0.139 . 1 . . . . . 63 VAL CB . 51148 1 234 . 1 . 1 63 63 VAL N N 15 117.848 0.044 . 1 . . . . . 63 VAL N . 51148 1 235 . 1 . 1 64 64 THR H H 1 7.852 0.001 . 1 . . . . . 64 THR H . 51148 1 236 . 1 . 1 64 64 THR CA C 13 62.372 0.014 . 1 . . . . . 64 THR CA . 51148 1 237 . 1 . 1 64 64 THR CB C 13 66.656 0.061 . 1 . . . . . 64 THR CB . 51148 1 238 . 1 . 1 64 64 THR N N 15 114.129 0.039 . 1 . . . . . 64 THR N . 51148 1 239 . 1 . 1 65 65 ASN H H 1 7.935 0.003 . 1 . . . . . 65 ASN H . 51148 1 240 . 1 . 1 65 65 ASN CA C 13 52.336 0.002 . 1 . . . . . 65 ASN CA . 51148 1 241 . 1 . 1 65 65 ASN CB C 13 36.331 0.023 . 1 . . . . . 65 ASN CB . 51148 1 242 . 1 . 1 65 65 ASN N N 15 120.309 0.024 . 1 . . . . . 65 ASN N . 51148 1 243 . 1 . 1 66 66 VAL H H 1 7.949 0.003 . 1 . . . . . 66 VAL H . 51148 1 244 . 1 . 1 66 66 VAL CA C 13 61.424 0.037 . 1 . . . . . 66 VAL CA . 51148 1 245 . 1 . 1 66 66 VAL CB C 13 29.420 0.004 . 1 . . . . . 66 VAL CB . 51148 1 246 . 1 . 1 66 66 VAL N N 15 118.496 0.031 . 1 . . . . . 66 VAL N . 51148 1 247 . 1 . 1 67 67 GLY H H 1 8.237 0.003 . 1 . . . . . 67 GLY H . 51148 1 248 . 1 . 1 67 67 GLY CA C 13 44.311 0.090 . 1 . . . . . 67 GLY CA . 51148 1 249 . 1 . 1 67 67 GLY N N 15 109.302 0.059 . 1 . . . . . 67 GLY N . 51148 1 250 . 1 . 1 68 68 GLY H H 1 8.145 0.001 . 1 . . . . . 68 GLY H . 51148 1 251 . 1 . 1 68 68 GLY CA C 13 44.166 0.004 . 1 . . . . . 68 GLY CA . 51148 1 252 . 1 . 1 68 68 GLY N N 15 108.205 0.046 . 1 . . . . . 68 GLY N . 51148 1 253 . 1 . 1 69 69 ALA H H 1 7.943 0.004 . 1 . . . . . 69 ALA H . 51148 1 254 . 1 . 1 69 69 ALA CA C 13 51.776 0.016 . 1 . . . . . 69 ALA CA . 51148 1 255 . 1 . 1 69 69 ALA CB C 13 15.906 0.028 . 1 . . . . . 69 ALA CB . 51148 1 256 . 1 . 1 69 69 ALA N N 15 124.594 0.021 . 1 . . . . . 69 ALA N . 51148 1 257 . 1 . 1 70 70 VAL H H 1 7.964 0.001 . 1 . . . . . 70 VAL H . 51148 1 258 . 1 . 1 70 70 VAL CA C 13 63.082 0.034 . 1 . . . . . 70 VAL CA . 51148 1 259 . 1 . 1 70 70 VAL CB C 13 28.917 0.000 . 1 . . . . . 70 VAL CB . 51148 1 260 . 1 . 1 70 70 VAL N N 15 118.367 0.025 . 1 . . . . . 70 VAL N . 51148 1 261 . 1 . 1 71 71 VAL H H 1 7.928 0.003 . 1 . . . . . 71 VAL H . 51148 1 262 . 1 . 1 71 71 VAL CA C 13 63.643 0.021 . 1 . . . . . 71 VAL CA . 51148 1 263 . 1 . 1 71 71 VAL CB C 13 28.881 0.039 . 1 . . . . . 71 VAL CB . 51148 1 264 . 1 . 1 71 71 VAL N N 15 119.701 0.007 . 1 . . . . . 71 VAL N . 51148 1 265 . 1 . 1 72 72 THR H H 1 8.122 0.002 . 1 . . . . . 72 THR H . 51148 1 266 . 1 . 1 72 72 THR CA C 13 63.167 0.025 . 1 . . . . . 72 THR CA . 51148 1 267 . 1 . 1 72 72 THR CB C 13 66.396 0.008 . 1 . . . . . 72 THR CB . 51148 1 268 . 1 . 1 72 72 THR N N 15 116.914 0.053 . 1 . . . . . 72 THR N . 51148 1 269 . 1 . 1 73 73 GLY H H 1 8.127 0.001 . 1 . . . . . 73 GLY H . 51148 1 270 . 1 . 1 73 73 GLY CA C 13 44.664 0.088 . 1 . . . . . 73 GLY CA . 51148 1 271 . 1 . 1 73 73 GLY N N 15 110.491 0.013 . 1 . . . . . 73 GLY N . 51148 1 272 . 1 . 1 74 74 VAL H H 1 8.327 0.006 . 1 . . . . . 74 VAL H . 51148 1 273 . 1 . 1 74 74 VAL CA C 13 63.381 0.073 . 1 . . . . . 74 VAL CA . 51148 1 274 . 1 . 1 74 74 VAL CB C 13 28.742 0.036 . 1 . . . . . 74 VAL CB . 51148 1 275 . 1 . 1 74 74 VAL N N 15 120.259 0.036 . 1 . . . . . 74 VAL N . 51148 1 276 . 1 . 1 75 75 THR H H 1 8.019 0.001 . 1 . . . . . 75 THR H . 51148 1 277 . 1 . 1 75 75 THR CA C 13 63.910 0.016 . 1 . . . . . 75 THR CA . 51148 1 278 . 1 . 1 75 75 THR CB C 13 66.139 0.035 . 1 . . . . . 75 THR CB . 51148 1 279 . 1 . 1 75 75 THR N N 15 115.331 0.031 . 1 . . . . . 75 THR N . 51148 1 280 . 1 . 1 76 76 ALA H H 1 7.801 0.001 . 1 . . . . . 76 ALA H . 51148 1 281 . 1 . 1 76 76 ALA CA C 13 52.451 0.041 . 1 . . . . . 76 ALA CA . 51148 1 282 . 1 . 1 76 76 ALA CB C 13 15.684 0.008 . 1 . . . . . 76 ALA CB . 51148 1 283 . 1 . 1 76 76 ALA N N 15 124.076 0.033 . 1 . . . . . 76 ALA N . 51148 1 284 . 1 . 1 77 77 VAL H H 1 7.736 0.002 . 1 . . . . . 77 VAL H . 51148 1 285 . 1 . 1 77 77 VAL CA C 13 62.851 0.022 . 1 . . . . . 77 VAL CA . 51148 1 286 . 1 . 1 77 77 VAL CB C 13 28.971 0.009 . 1 . . . . . 77 VAL CB . 51148 1 287 . 1 . 1 77 77 VAL N N 15 117.524 0.016 . 1 . . . . . 77 VAL N . 51148 1 288 . 1 . 1 78 78 ALA H H 1 8.377 0.003 . 1 . . . . . 78 ALA H . 51148 1 289 . 1 . 1 78 78 ALA CA C 13 52.662 0.033 . 1 . . . . . 78 ALA CA . 51148 1 290 . 1 . 1 78 78 ALA CB C 13 15.667 0.009 . 1 . . . . . 78 ALA CB . 51148 1 291 . 1 . 1 78 78 ALA N N 15 124.931 0.032 . 1 . . . . . 78 ALA N . 51148 1 292 . 1 . 1 79 79 GLN H H 1 8.163 0.001 . 1 . . . . . 79 GLN H . 51148 1 293 . 1 . 1 79 79 GLN CA C 13 56.088 0.036 . 1 . . . . . 79 GLN CA . 51148 1 294 . 1 . 1 79 79 GLN CB C 13 25.832 0.049 . 1 . . . . . 79 GLN CB . 51148 1 295 . 1 . 1 79 79 GLN N N 15 117.085 0.003 . 1 . . . . . 79 GLN N . 51148 1 296 . 1 . 1 80 80 LYS H H 1 7.837 0.002 . 1 . . . . . 80 LYS H . 51148 1 297 . 1 . 1 80 80 LYS CA C 13 55.599 0.054 . 1 . . . . . 80 LYS CA . 51148 1 298 . 1 . 1 80 80 LYS CB C 13 29.703 0.046 . 1 . . . . . 80 LYS CB . 51148 1 299 . 1 . 1 80 80 LYS N N 15 118.926 0.024 . 1 . . . . . 80 LYS N . 51148 1 300 . 1 . 1 81 81 THR H H 1 7.948 0.002 . 1 . . . . . 81 THR H . 51148 1 301 . 1 . 1 81 81 THR CA C 13 63.135 0.028 . 1 . . . . . 81 THR CA . 51148 1 302 . 1 . 1 81 81 THR CB C 13 66.358 0.018 . 1 . . . . . 81 THR CB . 51148 1 303 . 1 . 1 81 81 THR N N 15 115.567 0.011 . 1 . . . . . 81 THR N . 51148 1 304 . 1 . 1 82 82 VAL H H 1 7.868 0.001 . 1 . . . . . 82 VAL H . 51148 1 305 . 1 . 1 82 82 VAL CA C 13 62.473 0.064 . 1 . . . . . 82 VAL CA . 51148 1 306 . 1 . 1 82 82 VAL CB C 13 29.208 0.021 . 1 . . . . . 82 VAL CB . 51148 1 307 . 1 . 1 82 82 VAL N N 15 120.378 0.031 . 1 . . . . . 82 VAL N . 51148 1 308 . 1 . 1 83 83 GLU H H 1 8.010 0.001 . 1 . . . . . 83 GLU H . 51148 1 309 . 1 . 1 83 83 GLU CA C 13 55.447 0.053 . 1 . . . . . 83 GLU CA . 51148 1 310 . 1 . 1 83 83 GLU CB C 13 26.423 0.065 . 1 . . . . . 83 GLU CB . 51148 1 311 . 1 . 1 83 83 GLU N N 15 120.945 0.006 . 1 . . . . . 83 GLU N . 51148 1 312 . 1 . 1 84 84 GLY H H 1 8.123 0.001 . 1 . . . . . 84 GLY H . 51148 1 313 . 1 . 1 84 84 GLY CA C 13 43.722 0.073 . 1 . . . . . 84 GLY CA . 51148 1 314 . 1 . 1 84 84 GLY N N 15 108.525 0.033 . 1 . . . . . 84 GLY N . 51148 1 315 . 1 . 1 85 85 ALA H H 1 8.112 0.001 . 1 . . . . . 85 ALA H . 51148 1 316 . 1 . 1 85 85 ALA CA C 13 51.440 0.003 . 1 . . . . . 85 ALA CA . 51148 1 317 . 1 . 1 85 85 ALA CB C 13 16.036 0.003 . 1 . . . . . 85 ALA CB . 51148 1 318 . 1 . 1 85 85 ALA N N 15 123.901 0.014 . 1 . . . . . 85 ALA N . 51148 1 319 . 1 . 1 86 86 GLY H H 1 8.220 0.001 . 1 . . . . . 86 GLY H . 51148 1 320 . 1 . 1 86 86 GLY CA C 13 43.913 0.061 . 1 . . . . . 86 GLY CA . 51148 1 321 . 1 . 1 86 86 GLY N N 15 106.404 0.021 . 1 . . . . . 86 GLY N . 51148 1 322 . 1 . 1 87 87 SER H H 1 7.941 0.001 . 1 . . . . . 87 SER H . 51148 1 323 . 1 . 1 87 87 SER CA C 13 57.535 0.008 . 1 . . . . . 87 SER CA . 51148 1 324 . 1 . 1 87 87 SER CB C 13 61.359 0.005 . 1 . . . . . 87 SER CB . 51148 1 325 . 1 . 1 87 87 SER N N 15 116.740 0.011 . 1 . . . . . 87 SER N . 51148 1 326 . 1 . 1 88 88 ILE H H 1 7.953 0.001 . 1 . . . . . 88 ILE H . 51148 1 327 . 1 . 1 88 88 ILE CA C 13 60.743 0.033 . 1 . . . . . 88 ILE CA . 51148 1 328 . 1 . 1 88 88 ILE CB C 13 35.167 0.038 . 1 . . . . . 88 ILE CB . 51148 1 329 . 1 . 1 88 88 ILE N N 15 122.490 0.011 . 1 . . . . . 88 ILE N . 51148 1 330 . 1 . 1 89 89 ALA H H 1 8.160 0.002 . 1 . . . . . 89 ALA H . 51148 1 331 . 1 . 1 89 89 ALA CA C 13 51.791 0.014 . 1 . . . . . 89 ALA CA . 51148 1 332 . 1 . 1 89 89 ALA CB C 13 15.860 0.080 . 1 . . . . . 89 ALA CB . 51148 1 333 . 1 . 1 89 89 ALA N N 15 124.640 0.025 . 1 . . . . . 89 ALA N . 51148 1 334 . 1 . 1 90 90 ALA H H 1 7.872 0.001 . 1 . . . . . 90 ALA H . 51148 1 335 . 1 . 1 90 90 ALA CA C 13 51.237 0.015 . 1 . . . . . 90 ALA CA . 51148 1 336 . 1 . 1 90 90 ALA CB C 13 15.931 0.112 . 1 . . . . . 90 ALA CB . 51148 1 337 . 1 . 1 90 90 ALA N N 15 120.695 0.015 . 1 . . . . . 90 ALA N . 51148 1 338 . 1 . 1 91 91 ALA H H 1 7.884 0.001 . 1 . . . . . 91 ALA H . 51148 1 339 . 1 . 1 91 91 ALA CA C 13 51.134 0.016 . 1 . . . . . 91 ALA CA . 51148 1 340 . 1 . 1 91 91 ALA CB C 13 16.268 0.011 . 1 . . . . . 91 ALA CB . 51148 1 341 . 1 . 1 91 91 ALA N N 15 121.277 0.036 . 1 . . . . . 91 ALA N . 51148 1 342 . 1 . 1 92 92 THR H H 1 7.684 0.001 . 1 . . . . . 92 THR H . 51148 1 343 . 1 . 1 92 92 THR CA C 13 60.224 0.014 . 1 . . . . . 92 THR CA . 51148 1 344 . 1 . 1 92 92 THR CB C 13 67.525 0.016 . 1 . . . . . 92 THR CB . 51148 1 345 . 1 . 1 92 92 THR N N 15 108.565 0.009 . 1 . . . . . 92 THR N . 51148 1 346 . 1 . 1 93 93 GLY H H 1 7.798 0.004 . 1 . . . . . 93 GLY H . 51148 1 347 . 1 . 1 93 93 GLY CA C 13 43.294 0.064 . 1 . . . . . 93 GLY CA . 51148 1 348 . 1 . 1 93 93 GLY N N 15 108.829 0.027 . 1 . . . . . 93 GLY N . 51148 1 349 . 1 . 1 94 94 PHE H H 1 7.848 0.001 . 1 . . . . . 94 PHE H . 51148 1 350 . 1 . 1 94 94 PHE CA C 13 56.229 0.009 . 1 . . . . . 94 PHE CA . 51148 1 351 . 1 . 1 94 94 PHE CB C 13 36.877 0.015 . 1 . . . . . 94 PHE CB . 51148 1 352 . 1 . 1 94 94 PHE N N 15 119.862 0.011 . 1 . . . . . 94 PHE N . 51148 1 353 . 1 . 1 95 95 VAL H H 1 7.490 0.002 . 1 . . . . . 95 VAL H . 51148 1 354 . 1 . 1 95 95 VAL CA C 13 59.315 0.004 . 1 . . . . . 95 VAL CA . 51148 1 355 . 1 . 1 95 95 VAL CB C 13 30.244 0.010 . 1 . . . . . 95 VAL CB . 51148 1 356 . 1 . 1 95 95 VAL N N 15 118.863 0.015 . 1 . . . . . 95 VAL N . 51148 1 357 . 1 . 1 96 96 LYS H H 1 8.102 0.001 . 1 . . . . . 96 LYS H . 51148 1 358 . 1 . 1 96 96 LYS CA C 13 53.765 0.033 . 1 . . . . . 96 LYS CA . 51148 1 359 . 1 . 1 96 96 LYS CB C 13 30.075 0.006 . 1 . . . . . 96 LYS CB . 51148 1 360 . 1 . 1 96 96 LYS N N 15 124.968 0.016 . 1 . . . . . 96 LYS N . 51148 1 361 . 1 . 1 97 97 LYS H H 1 8.176 0.001 . 1 . . . . . 97 LYS H . 51148 1 362 . 1 . 1 97 97 LYS CA C 13 54.091 0.030 . 1 . . . . . 97 LYS CA . 51148 1 363 . 1 . 1 97 97 LYS CB C 13 30.263 0.004 . 1 . . . . . 97 LYS CB . 51148 1 364 . 1 . 1 97 97 LYS N N 15 123.186 0.019 . 1 . . . . . 97 LYS N . 51148 1 365 . 1 . 1 98 98 ASP H H 1 8.194 0.001 . 1 . . . . . 98 ASP H . 51148 1 366 . 1 . 1 98 98 ASP CA C 13 51.976 0.024 . 1 . . . . . 98 ASP CA . 51148 1 367 . 1 . 1 98 98 ASP CB C 13 38.303 0.005 . 1 . . . . . 98 ASP CB . 51148 1 368 . 1 . 1 98 98 ASP N N 15 121.039 0.017 . 1 . . . . . 98 ASP N . 51148 1 369 . 1 . 1 99 99 GLN H H 1 8.126 0.001 . 1 . . . . . 99 GLN H . 51148 1 370 . 1 . 1 99 99 GLN CA C 13 53.433 0.044 . 1 . . . . . 99 GLN CA . 51148 1 371 . 1 . 1 99 99 GLN CB C 13 26.626 0.012 . 1 . . . . . 99 GLN CB . 51148 1 372 . 1 . 1 99 99 GLN N N 15 120.458 0.010 . 1 . . . . . 99 GLN N . 51148 1 373 . 1 . 1 100 100 LEU H H 1 8.011 0.000 . 1 . . . . . 100 LEU H . 51148 1 374 . 1 . 1 100 100 LEU CA C 13 53.074 0.075 . 1 . . . . . 100 LEU CA . 51148 1 375 . 1 . 1 100 100 LEU CB C 13 39.348 0.007 . 1 . . . . . 100 LEU CB . 51148 1 376 . 1 . 1 100 100 LEU N N 15 122.862 0.030 . 1 . . . . . 100 LEU N . 51148 1 377 . 1 . 1 101 101 GLY H H 1 8.199 0.001 . 1 . . . . . 101 GLY H . 51148 1 378 . 1 . 1 101 101 GLY CA C 13 42.974 0.063 . 1 . . . . . 101 GLY CA . 51148 1 379 . 1 . 1 101 101 GLY N N 15 109.664 0.006 . 1 . . . . . 101 GLY N . 51148 1 380 . 1 . 1 102 102 LYS H H 1 7.926 0.001 . 1 . . . . . 102 LYS H . 51148 1 381 . 1 . 1 102 102 LYS CA C 13 53.688 0.005 . 1 . . . . . 102 LYS CA . 51148 1 382 . 1 . 1 102 102 LYS CB C 13 30.262 0.003 . 1 . . . . . 102 LYS CB . 51148 1 383 . 1 . 1 102 102 LYS N N 15 120.987 0.014 . 1 . . . . . 102 LYS N . 51148 1 384 . 1 . 1 103 103 ASN H H 1 8.329 0.000 . 1 . . . . . 103 ASN H . 51148 1 385 . 1 . 1 103 103 ASN CA C 13 50.968 0.007 . 1 . . . . . 103 ASN CA . 51148 1 386 . 1 . 1 103 103 ASN CB C 13 36.439 0.008 . 1 . . . . . 103 ASN CB . 51148 1 387 . 1 . 1 103 103 ASN N N 15 120.354 0.012 . 1 . . . . . 103 ASN N . 51148 1 388 . 1 . 1 104 104 GLU H H 1 8.233 0.001 . 1 . . . . . 104 GLU H . 51148 1 389 . 1 . 1 104 104 GLU CA C 13 53.970 0.002 . 1 . . . . . 104 GLU CA . 51148 1 390 . 1 . 1 104 104 GLU CB C 13 27.183 0.012 . 1 . . . . . 104 GLU CB . 51148 1 391 . 1 . 1 104 104 GLU N N 15 121.757 0.014 . 1 . . . . . 104 GLU N . 51148 1 392 . 1 . 1 105 105 GLU H H 1 8.224 0.001 . 1 . . . . . 105 GLU H . 51148 1 393 . 1 . 1 105 105 GLU CA C 13 54.142 0.007 . 1 . . . . . 105 GLU CA . 51148 1 394 . 1 . 1 105 105 GLU CB C 13 27.313 0.017 . 1 . . . . . 105 GLU CB . 51148 1 395 . 1 . 1 105 105 GLU N N 15 122.187 0.013 . 1 . . . . . 105 GLU N . 51148 1 396 . 1 . 1 106 106 GLY H H 1 8.167 0.001 . 1 . . . . . 106 GLY H . 51148 1 397 . 1 . 1 106 106 GLY CA C 13 42.649 0.047 . 1 . . . . . 106 GLY CA . 51148 1 398 . 1 . 1 106 106 GLY N N 15 110.195 0.005 . 1 . . . . . 106 GLY N . 51148 1 399 . 1 . 1 107 107 ALA H H 1 7.921 0.001 . 1 . . . . . 107 ALA H . 51148 1 400 . 1 . 1 107 107 ALA CA C 13 47.917 0.000 . 1 . . . . . 107 ALA CA . 51148 1 401 . 1 . 1 107 107 ALA CB C 13 15.494 0.000 . 1 . . . . . 107 ALA CB . 51148 1 402 . 1 . 1 107 107 ALA N N 15 125.243 0.012 . 1 . . . . . 107 ALA N . 51148 1 403 . 1 . 1 108 108 PRO CA C 13 60.650 0.000 . 1 . . . . . 108 PRO CA . 51148 1 404 . 1 . 1 108 108 PRO CB C 13 29.140 0.000 . 1 . . . . . 108 PRO CB . 51148 1 405 . 1 . 1 109 109 GLN H H 1 8.274 0.001 . 1 . . . . . 109 GLN H . 51148 1 406 . 1 . 1 109 109 GLN CA C 13 53.277 0.003 . 1 . . . . . 109 GLN CA . 51148 1 407 . 1 . 1 109 109 GLN CB C 13 26.756 0.030 . 1 . . . . . 109 GLN CB . 51148 1 408 . 1 . 1 109 109 GLN N N 15 121.024 0.012 . 1 . . . . . 109 GLN N . 51148 1 409 . 1 . 1 110 110 GLU H H 1 8.233 0.003 . 1 . . . . . 110 GLU H . 51148 1 410 . 1 . 1 110 110 GLU CA C 13 54.014 0.010 . 1 . . . . . 110 GLU CA . 51148 1 411 . 1 . 1 110 110 GLU CB C 13 27.470 0.021 . 1 . . . . . 110 GLU CB . 51148 1 412 . 1 . 1 110 110 GLU N N 15 122.311 0.033 . 1 . . . . . 110 GLU N . 51148 1 413 . 1 . 1 111 111 GLY H H 1 8.222 0.000 . 1 . . . . . 111 GLY H . 51148 1 414 . 1 . 1 111 111 GLY CA C 13 42.888 0.056 . 1 . . . . . 111 GLY CA . 51148 1 415 . 1 . 1 111 111 GLY N N 15 110.228 0.004 . 1 . . . . . 111 GLY N . 51148 1 416 . 1 . 1 112 112 ILE H H 1 7.744 0.001 . 1 . . . . . 112 ILE H . 51148 1 417 . 1 . 1 112 112 ILE CA C 13 58.453 0.015 . 1 . . . . . 112 ILE CA . 51148 1 418 . 1 . 1 112 112 ILE CB C 13 35.919 0.008 . 1 . . . . . 112 ILE CB . 51148 1 419 . 1 . 1 112 112 ILE N N 15 120.302 0.015 . 1 . . . . . 112 ILE N . 51148 1 420 . 1 . 1 113 113 LEU H H 1 8.103 0.001 . 1 . . . . . 113 LEU H . 51148 1 421 . 1 . 1 113 113 LEU CA C 13 52.542 0.009 . 1 . . . . . 113 LEU CA . 51148 1 422 . 1 . 1 113 113 LEU CB C 13 39.433 0.007 . 1 . . . . . 113 LEU CB . 51148 1 423 . 1 . 1 113 113 LEU N N 15 126.771 0.006 . 1 . . . . . 113 LEU N . 51148 1 424 . 1 . 1 114 114 GLU H H 1 8.140 0.001 . 1 . . . . . 114 GLU H . 51148 1 425 . 1 . 1 114 114 GLU CA C 13 53.747 0.007 . 1 . . . . . 114 GLU CA . 51148 1 426 . 1 . 1 114 114 GLU CB C 13 27.411 0.016 . 1 . . . . . 114 GLU CB . 51148 1 427 . 1 . 1 114 114 GLU N N 15 122.195 0.011 . 1 . . . . . 114 GLU N . 51148 1 428 . 1 . 1 115 115 ASP H H 1 8.121 0.001 . 1 . . . . . 115 ASP H . 51148 1 429 . 1 . 1 115 115 ASP CA C 13 51.615 0.030 . 1 . . . . . 115 ASP CA . 51148 1 430 . 1 . 1 115 115 ASP CB C 13 38.394 0.017 . 1 . . . . . 115 ASP CB . 51148 1 431 . 1 . 1 115 115 ASP N N 15 121.539 0.014 . 1 . . . . . 115 ASP N . 51148 1 432 . 1 . 1 116 116 MET H H 1 8.013 0.001 . 1 . . . . . 116 MET H . 51148 1 433 . 1 . 1 116 116 MET CA C 13 50.777 0.000 . 1 . . . . . 116 MET CA . 51148 1 434 . 1 . 1 116 116 MET CB C 13 29.991 0.000 . 1 . . . . . 116 MET CB . 51148 1 435 . 1 . 1 116 116 MET N N 15 122.158 0.028 . 1 . . . . . 116 MET N . 51148 1 436 . 1 . 1 117 117 PRO CA C 13 60.521 0.000 . 1 . . . . . 117 PRO CA . 51148 1 437 . 1 . 1 117 117 PRO CB C 13 29.039 0.000 . 1 . . . . . 117 PRO CB . 51148 1 438 . 1 . 1 118 118 VAL H H 1 7.956 0.001 . 1 . . . . . 118 VAL H . 51148 1 439 . 1 . 1 118 118 VAL CA C 13 59.317 0.001 . 1 . . . . . 118 VAL CA . 51148 1 440 . 1 . 1 118 118 VAL CB C 13 30.273 0.031 . 1 . . . . . 118 VAL CB . 51148 1 441 . 1 . 1 118 118 VAL N N 15 120.418 0.016 . 1 . . . . . 118 VAL N . 51148 1 442 . 1 . 1 119 119 ASP H H 1 8.200 0.001 . 1 . . . . . 119 ASP H . 51148 1 443 . 1 . 1 119 119 ASP CA C 13 49.575 0.000 . 1 . . . . . 119 ASP CA . 51148 1 444 . 1 . 1 119 119 ASP CB C 13 38.293 0.000 . 1 . . . . . 119 ASP CB . 51148 1 445 . 1 . 1 119 119 ASP N N 15 125.367 0.013 . 1 . . . . . 119 ASP N . 51148 1 446 . 1 . 1 120 120 PRO CA C 13 61.004 0.000 . 1 . . . . . 120 PRO CA . 51148 1 447 . 1 . 1 120 120 PRO CB C 13 29.264 0.000 . 1 . . . . . 120 PRO CB . 51148 1 448 . 1 . 1 121 121 ASP H H 1 8.165 0.001 . 1 . . . . . 121 ASP H . 51148 1 449 . 1 . 1 121 121 ASP CA C 13 51.944 0.002 . 1 . . . . . 121 ASP CA . 51148 1 450 . 1 . 1 121 121 ASP CB C 13 38.063 0.028 . 1 . . . . . 121 ASP CB . 51148 1 451 . 1 . 1 121 121 ASP N N 15 119.553 0.016 . 1 . . . . . 121 ASP N . 51148 1 452 . 1 . 1 122 122 ASN H H 1 7.994 0.000 . 1 . . . . . 122 ASN H . 51148 1 453 . 1 . 1 122 122 ASN CA C 13 51.073 0.022 . 1 . . . . . 122 ASN CA . 51148 1 454 . 1 . 1 122 122 ASN CB C 13 36.679 0.017 . 1 . . . . . 122 ASN CB . 51148 1 455 . 1 . 1 122 122 ASN N N 15 119.364 0.008 . 1 . . . . . 122 ASN N . 51148 1 456 . 1 . 1 123 123 GLU H H 1 8.106 0.000 . 1 . . . . . 123 GLU H . 51148 1 457 . 1 . 1 123 123 GLU CA C 13 54.059 0.000 . 1 . . . . . 123 GLU CA . 51148 1 458 . 1 . 1 123 123 GLU CB C 13 26.866 0.004 . 1 . . . . . 123 GLU CB . 51148 1 459 . 1 . 1 123 123 GLU N N 15 121.394 0.000 . 1 . . . . . 123 GLU N . 51148 1 460 . 1 . 1 124 124 ALA H H 1 7.954 0.001 . 1 . . . . . 124 ALA H . 51148 1 461 . 1 . 1 124 124 ALA CA C 13 49.920 0.005 . 1 . . . . . 124 ALA CA . 51148 1 462 . 1 . 1 124 124 ALA CB C 13 16.328 0.016 . 1 . . . . . 124 ALA CB . 51148 1 463 . 1 . 1 124 124 ALA N N 15 124.568 0.009 . 1 . . . . . 124 ALA N . 51148 1 464 . 1 . 1 125 125 TYR H H 1 7.772 0.001 . 1 . . . . . 125 TYR H . 51148 1 465 . 1 . 1 125 125 TYR CA C 13 55.127 0.007 . 1 . . . . . 125 TYR CA . 51148 1 466 . 1 . 1 125 125 TYR CB C 13 36.247 0.002 . 1 . . . . . 125 TYR CB . 51148 1 467 . 1 . 1 125 125 TYR N N 15 119.665 0.009 . 1 . . . . . 125 TYR N . 51148 1 468 . 1 . 1 126 126 GLU H H 1 7.917 0.001 . 1 . . . . . 126 GLU H . 51148 1 469 . 1 . 1 126 126 GLU CA C 13 53.225 0.011 . 1 . . . . . 126 GLU CA . 51148 1 470 . 1 . 1 126 126 GLU CB C 13 27.393 0.028 . 1 . . . . . 126 GLU CB . 51148 1 471 . 1 . 1 126 126 GLU N N 15 123.054 0.013 . 1 . . . . . 126 GLU N . 51148 1 472 . 1 . 1 127 127 MET H H 1 8.124 0.000 . 1 . . . . . 127 MET H . 51148 1 473 . 1 . 1 127 127 MET CA C 13 50.860 0.000 . 1 . . . . . 127 MET CA . 51148 1 474 . 1 . 1 127 127 MET CB C 13 29.802 0.000 . 1 . . . . . 127 MET CB . 51148 1 475 . 1 . 1 127 127 MET N N 15 123.547 0.012 . 1 . . . . . 127 MET N . 51148 1 476 . 1 . 1 128 128 PRO CA C 13 60.702 0.000 . 1 . . . . . 128 PRO CA . 51148 1 477 . 1 . 1 128 128 PRO CB C 13 29.245 0.000 . 1 . . . . . 128 PRO CB . 51148 1 478 . 1 . 1 129 129 SER H H 1 8.169 0.001 . 1 . . . . . 129 SER H . 51148 1 479 . 1 . 1 129 129 SER CA C 13 55.842 0.007 . 1 . . . . . 129 SER CA . 51148 1 480 . 1 . 1 129 129 SER CB C 13 61.772 0.001 . 1 . . . . . 129 SER CB . 51148 1 481 . 1 . 1 129 129 SER N N 15 116.473 0.015 . 1 . . . . . 129 SER N . 51148 1 482 . 1 . 1 130 130 GLU H H 1 8.275 0.001 . 1 . . . . . 130 GLU H . 51148 1 483 . 1 . 1 130 130 GLU CA C 13 53.947 0.013 . 1 . . . . . 130 GLU CA . 51148 1 484 . 1 . 1 130 130 GLU CB C 13 27.161 0.010 . 1 . . . . . 130 GLU CB . 51148 1 485 . 1 . 1 130 130 GLU N N 15 123.077 0.010 . 1 . . . . . 130 GLU N . 51148 1 486 . 1 . 1 131 131 GLU H H 1 8.201 0.001 . 1 . . . . . 131 GLU H . 51148 1 487 . 1 . 1 131 131 GLU CA C 13 54.175 0.012 . 1 . . . . . 131 GLU CA . 51148 1 488 . 1 . 1 131 131 GLU CB C 13 27.268 0.027 . 1 . . . . . 131 GLU CB . 51148 1 489 . 1 . 1 131 131 GLU N N 15 121.878 0.004 . 1 . . . . . 131 GLU N . 51148 1 490 . 1 . 1 132 132 GLY H H 1 8.134 0.001 . 1 . . . . . 132 GLY H . 51148 1 491 . 1 . 1 132 132 GLY CA C 13 42.813 0.066 . 1 . . . . . 132 GLY CA . 51148 1 492 . 1 . 1 132 132 GLY N N 15 109.858 0.010 . 1 . . . . . 132 GLY N . 51148 1 493 . 1 . 1 133 133 TYR H H 1 7.820 0.001 . 1 . . . . . 133 TYR H . 51148 1 494 . 1 . 1 133 133 TYR CA C 13 55.482 0.002 . 1 . . . . . 133 TYR CA . 51148 1 495 . 1 . 1 133 133 TYR CB C 13 36.150 0.020 . 1 . . . . . 133 TYR CB . 51148 1 496 . 1 . 1 133 133 TYR N N 15 120.499 0.013 . 1 . . . . . 133 TYR N . 51148 1 497 . 1 . 1 134 134 GLN H H 1 8.002 0.000 . 1 . . . . . 134 GLN H . 51148 1 498 . 1 . 1 134 134 GLN CA C 13 53.079 0.013 . 1 . . . . . 134 GLN CA . 51148 1 499 . 1 . 1 134 134 GLN CB C 13 26.998 0.009 . 1 . . . . . 134 GLN CB . 51148 1 500 . 1 . 1 134 134 GLN N N 15 122.570 0.017 . 1 . . . . . 134 GLN N . 51148 1 501 . 1 . 1 135 135 ASP H H 1 8.024 0.001 . 1 . . . . . 135 ASP H . 51148 1 502 . 1 . 1 135 135 ASP CA C 13 51.641 0.021 . 1 . . . . . 135 ASP CA . 51148 1 503 . 1 . 1 135 135 ASP CB C 13 38.319 0.033 . 1 . . . . . 135 ASP CB . 51148 1 504 . 1 . 1 135 135 ASP N N 15 121.655 0.014 . 1 . . . . . 135 ASP N . 51148 1 505 . 1 . 1 136 136 TYR H H 1 7.841 0.001 . 1 . . . . . 136 TYR H . 51148 1 506 . 1 . 1 136 136 TYR CA C 13 55.114 0.008 . 1 . . . . . 136 TYR CA . 51148 1 507 . 1 . 1 136 136 TYR CB C 13 36.388 0.010 . 1 . . . . . 136 TYR CB . 51148 1 508 . 1 . 1 136 136 TYR N N 15 120.980 0.009 . 1 . . . . . 136 TYR N . 51148 1 509 . 1 . 1 137 137 GLU H H 1 7.964 0.000 . 1 . . . . . 137 GLU H . 51148 1 510 . 1 . 1 137 137 GLU CA C 13 50.961 0.000 . 1 . . . . . 137 GLU CA . 51148 1 511 . 1 . 1 137 137 GLU CB C 13 26.961 0.000 . 1 . . . . . 137 GLU CB . 51148 1 512 . 1 . 1 137 137 GLU N N 15 125.013 0.017 . 1 . . . . . 137 GLU N . 51148 1 513 . 1 . 1 138 138 PRO CA C 13 60.572 0.000 . 1 . . . . . 138 PRO CA . 51148 1 514 . 1 . 1 138 138 PRO CB C 13 29.321 0.000 . 1 . . . . . 138 PRO CB . 51148 1 515 . 1 . 1 139 139 GLU H H 1 8.212 0.000 . 1 . . . . . 139 GLU H . 51148 1 516 . 1 . 1 139 139 GLU CA C 13 53.921 0.012 . 1 . . . . . 139 GLU CA . 51148 1 517 . 1 . 1 139 139 GLU CB C 13 27.222 0.001 . 1 . . . . . 139 GLU CB . 51148 1 518 . 1 . 1 139 139 GLU N N 15 121.396 0.017 . 1 . . . . . 139 GLU N . 51148 1 519 . 1 . 1 140 140 ALA H H 1 7.718 0.000 . 1 . . . . . 140 ALA H . 51148 1 520 . 1 . 1 140 140 ALA CA C 13 51.145 0.000 . 1 . . . . . 140 ALA CA . 51148 1 521 . 1 . 1 140 140 ALA CB C 13 17.559 0.000 . 1 . . . . . 140 ALA CB . 51148 1 522 . 1 . 1 140 140 ALA N N 15 130.713 0.015 . 1 . . . . . 140 ALA N . 51148 1 stop_ save_