data_51152 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51152 _Entry.Title ; alpha-Synuclein at low pH and high Temperature ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-10-22 _Entry.Accession_date 2021-10-22 _Entry.Last_release_date 2021-10-22 _Entry.Original_release_date 2021-10-22 _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 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 51152 2 Robert Konrat . . . . 51152 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Dept. or Structural and Computational Biology, University of Vienna' . 51152 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51152 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 399 51152 '15N chemical shifts' 133 51152 '1H chemical shifts' 133 51152 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 2021-10-22 update BMRB 'update entry citation' 51152 1 . . 2023-04-05 2021-10-22 original author 'original release' 51152 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51148 'Backbone chemical shifts of wildtype alpha-Synuclein bound to DHPC/DMPG/PIP2 based bicelles, measured at 323K at pH=5.0' 51152 NCBI 6622 'SNCA synuclein alpha [ Homo sapiens (human) ]' 51152 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51152 _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. . . 51152 1 2 Andreas Beier A. . . . 51152 1 3 Karin Ledolter K. . . . 51152 1 4 Thomas Gossenreiter T. . . . 51152 1 5 Theresa Hofurthner T. . . . 51152 1 6 Markus Hartl M. . . . 51152 1 7 Terry Baker T. S. . . 51152 1 8 Richard Taylor R. J. . . 51152 1 9 Robert Konrat R. . . . 51152 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51152 _Assembly.ID 1 _Assembly.Name 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 1 $entity_1 . . yes native no no . . . 51152 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51152 _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 . . . . . . . . . . . . . . 51152 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 . 51152 1 2 . ASP . 51152 1 3 . VAL . 51152 1 4 . PHE . 51152 1 5 . MET . 51152 1 6 . LYS . 51152 1 7 . GLY . 51152 1 8 . LEU . 51152 1 9 . SER . 51152 1 10 . LYS . 51152 1 11 . ALA . 51152 1 12 . LYS . 51152 1 13 . GLU . 51152 1 14 . GLY . 51152 1 15 . VAL . 51152 1 16 . VAL . 51152 1 17 . ALA . 51152 1 18 . ALA . 51152 1 19 . ALA . 51152 1 20 . GLU . 51152 1 21 . LYS . 51152 1 22 . THR . 51152 1 23 . LYS . 51152 1 24 . GLN . 51152 1 25 . GLY . 51152 1 26 . VAL . 51152 1 27 . ALA . 51152 1 28 . GLU . 51152 1 29 . ALA . 51152 1 30 . ALA . 51152 1 31 . GLY . 51152 1 32 . LYS . 51152 1 33 . THR . 51152 1 34 . LYS . 51152 1 35 . GLU . 51152 1 36 . GLY . 51152 1 37 . VAL . 51152 1 38 . LEU . 51152 1 39 . TYR . 51152 1 40 . VAL . 51152 1 41 . GLY . 51152 1 42 . SER . 51152 1 43 . LYS . 51152 1 44 . THR . 51152 1 45 . LYS . 51152 1 46 . GLU . 51152 1 47 . GLY . 51152 1 48 . VAL . 51152 1 49 . VAL . 51152 1 50 . HIS . 51152 1 51 . GLY . 51152 1 52 . VAL . 51152 1 53 . ALA . 51152 1 54 . THR . 51152 1 55 . VAL . 51152 1 56 . ALA . 51152 1 57 . GLU . 51152 1 58 . LYS . 51152 1 59 . THR . 51152 1 60 . LYS . 51152 1 61 . GLU . 51152 1 62 . GLN . 51152 1 63 . VAL . 51152 1 64 . THR . 51152 1 65 . ASN . 51152 1 66 . VAL . 51152 1 67 . GLY . 51152 1 68 . GLY . 51152 1 69 . ALA . 51152 1 70 . VAL . 51152 1 71 . VAL . 51152 1 72 . THR . 51152 1 73 . GLY . 51152 1 74 . VAL . 51152 1 75 . THR . 51152 1 76 . ALA . 51152 1 77 . VAL . 51152 1 78 . ALA . 51152 1 79 . GLN . 51152 1 80 . LYS . 51152 1 81 . THR . 51152 1 82 . VAL . 51152 1 83 . GLU . 51152 1 84 . GLY . 51152 1 85 . ALA . 51152 1 86 . GLY . 51152 1 87 . SER . 51152 1 88 . ILE . 51152 1 89 . ALA . 51152 1 90 . ALA . 51152 1 91 . ALA . 51152 1 92 . THR . 51152 1 93 . GLY . 51152 1 94 . PHE . 51152 1 95 . VAL . 51152 1 96 . LYS . 51152 1 97 . LYS . 51152 1 98 . ASP . 51152 1 99 . GLN . 51152 1 100 . LEU . 51152 1 101 . GLY . 51152 1 102 . LYS . 51152 1 103 . ASN . 51152 1 104 . GLU . 51152 1 105 . GLU . 51152 1 106 . GLY . 51152 1 107 . ALA . 51152 1 108 . PRO . 51152 1 109 . GLN . 51152 1 110 . GLU . 51152 1 111 . GLY . 51152 1 112 . ILE . 51152 1 113 . LEU . 51152 1 114 . GLU . 51152 1 115 . ASP . 51152 1 116 . MET . 51152 1 117 . PRO . 51152 1 118 . VAL . 51152 1 119 . ASP . 51152 1 120 . PRO . 51152 1 121 . ASP . 51152 1 122 . ASN . 51152 1 123 . GLU . 51152 1 124 . ALA . 51152 1 125 . TYR . 51152 1 126 . GLU . 51152 1 127 . MET . 51152 1 128 . PRO . 51152 1 129 . SER . 51152 1 130 . GLU . 51152 1 131 . GLU . 51152 1 132 . GLY . 51152 1 133 . TYR . 51152 1 134 . GLN . 51152 1 135 . ASP . 51152 1 136 . TYR . 51152 1 137 . GLU . 51152 1 138 . PRO . 51152 1 139 . GLU . 51152 1 140 . ALA . 51152 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 51152 1 . ASP 2 2 51152 1 . VAL 3 3 51152 1 . PHE 4 4 51152 1 . MET 5 5 51152 1 . LYS 6 6 51152 1 . GLY 7 7 51152 1 . LEU 8 8 51152 1 . SER 9 9 51152 1 . LYS 10 10 51152 1 . ALA 11 11 51152 1 . LYS 12 12 51152 1 . GLU 13 13 51152 1 . GLY 14 14 51152 1 . VAL 15 15 51152 1 . VAL 16 16 51152 1 . ALA 17 17 51152 1 . ALA 18 18 51152 1 . ALA 19 19 51152 1 . GLU 20 20 51152 1 . LYS 21 21 51152 1 . THR 22 22 51152 1 . LYS 23 23 51152 1 . GLN 24 24 51152 1 . GLY 25 25 51152 1 . VAL 26 26 51152 1 . ALA 27 27 51152 1 . GLU 28 28 51152 1 . ALA 29 29 51152 1 . ALA 30 30 51152 1 . GLY 31 31 51152 1 . LYS 32 32 51152 1 . THR 33 33 51152 1 . LYS 34 34 51152 1 . GLU 35 35 51152 1 . GLY 36 36 51152 1 . VAL 37 37 51152 1 . LEU 38 38 51152 1 . TYR 39 39 51152 1 . VAL 40 40 51152 1 . GLY 41 41 51152 1 . SER 42 42 51152 1 . LYS 43 43 51152 1 . THR 44 44 51152 1 . LYS 45 45 51152 1 . GLU 46 46 51152 1 . GLY 47 47 51152 1 . VAL 48 48 51152 1 . VAL 49 49 51152 1 . HIS 50 50 51152 1 . GLY 51 51 51152 1 . VAL 52 52 51152 1 . ALA 53 53 51152 1 . THR 54 54 51152 1 . VAL 55 55 51152 1 . ALA 56 56 51152 1 . GLU 57 57 51152 1 . LYS 58 58 51152 1 . THR 59 59 51152 1 . LYS 60 60 51152 1 . GLU 61 61 51152 1 . GLN 62 62 51152 1 . VAL 63 63 51152 1 . THR 64 64 51152 1 . ASN 65 65 51152 1 . VAL 66 66 51152 1 . GLY 67 67 51152 1 . GLY 68 68 51152 1 . ALA 69 69 51152 1 . VAL 70 70 51152 1 . VAL 71 71 51152 1 . THR 72 72 51152 1 . GLY 73 73 51152 1 . VAL 74 74 51152 1 . THR 75 75 51152 1 . ALA 76 76 51152 1 . VAL 77 77 51152 1 . ALA 78 78 51152 1 . GLN 79 79 51152 1 . LYS 80 80 51152 1 . THR 81 81 51152 1 . VAL 82 82 51152 1 . GLU 83 83 51152 1 . GLY 84 84 51152 1 . ALA 85 85 51152 1 . GLY 86 86 51152 1 . SER 87 87 51152 1 . ILE 88 88 51152 1 . ALA 89 89 51152 1 . ALA 90 90 51152 1 . ALA 91 91 51152 1 . THR 92 92 51152 1 . GLY 93 93 51152 1 . PHE 94 94 51152 1 . VAL 95 95 51152 1 . LYS 96 96 51152 1 . LYS 97 97 51152 1 . ASP 98 98 51152 1 . GLN 99 99 51152 1 . LEU 100 100 51152 1 . GLY 101 101 51152 1 . LYS 102 102 51152 1 . ASN 103 103 51152 1 . GLU 104 104 51152 1 . GLU 105 105 51152 1 . GLY 106 106 51152 1 . ALA 107 107 51152 1 . PRO 108 108 51152 1 . GLN 109 109 51152 1 . GLU 110 110 51152 1 . GLY 111 111 51152 1 . ILE 112 112 51152 1 . LEU 113 113 51152 1 . GLU 114 114 51152 1 . ASP 115 115 51152 1 . MET 116 116 51152 1 . PRO 117 117 51152 1 . VAL 118 118 51152 1 . ASP 119 119 51152 1 . PRO 120 120 51152 1 . ASP 121 121 51152 1 . ASN 122 122 51152 1 . GLU 123 123 51152 1 . ALA 124 124 51152 1 . TYR 125 125 51152 1 . GLU 126 126 51152 1 . MET 127 127 51152 1 . PRO 128 128 51152 1 . SER 129 129 51152 1 . GLU 130 130 51152 1 . GLU 131 131 51152 1 . GLY 132 132 51152 1 . TYR 133 133 51152 1 . GLN 134 134 51152 1 . ASP 135 135 51152 1 . TYR 136 136 51152 1 . GLU 137 137 51152 1 . PRO 138 138 51152 1 . GLU 139 139 51152 1 . ALA 140 140 51152 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 51152 _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 . 51152 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 51152 _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 . . . 51152 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51152 _Sample.ID 1 _Sample.Name aSyn_WT _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Fully 15N13C labelled alpha-Synuclein' _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 Synuclein '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 250 . . uM . . . . 51152 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 51152 1 3 EDTA 'natural abundance' . . . . . . 100 . . uM . . . . 51152 1 4 'sodium azide' 'natural abundance' . . . . . . 100 . . uM . . . . 51152 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 51152 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'aSyn WT' _Sample_condition_list.Details 'fully labelled alpha-Synuclein at pH=5.5 and 323K' 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' 10.2 . mM 51152 1 pH 5.5 . pH 51152 1 pressure 1 . atm 51152 1 temperature 323 . K 51152 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51152 _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' . 51152 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 51152 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Avance Neo 600 NMR Spectrometer' _NMR_spectrometer.Details 'CAB AV4 600 MHZ BASIC' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 51152 _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 '3D HN(CA)CO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51152 1 2 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51152 1 3 '3D HN(CO)CA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51152 1 4 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51152 1 5 '3D HN(CO)CACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51152 1 6 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51152 1 7 '3D HNCO' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51152 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 51152 _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 0.2514495 . . . . . 51152 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.0000000 . . . . . 51152 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.1013291 . . . . . 51152 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 51152 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'aSyn Pi55 323K' _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 HN(CA)CO' . . . 51152 1 2 '3D HNCA' . . . 51152 1 3 '3D HN(CO)CA' . . . 51152 1 4 '3D HNCACB' . . . 51152 1 5 '3D HN(CO)CACB' . . . 51152 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 . . 51152 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 ASP C C 13 173.229 0.000 . 1 . . . . . 2 ASP C . 51152 1 2 . 1 . 1 2 2 ASP CA C 13 51.821 0.015 . 1 . . . . . 2 ASP CA . 51152 1 3 . 1 . 1 2 2 ASP CB C 13 39.226 0.000 . 1 . . . . . 2 ASP CB . 51152 1 4 . 1 . 1 3 3 VAL H H 1 8.219 0.002 . 1 . . . . . 3 VAL H . 51152 1 5 . 1 . 1 3 3 VAL C C 13 173.248 0.001 . 1 . . . . . 3 VAL C . 51152 1 6 . 1 . 1 3 3 VAL CA C 13 60.096 0.012 . 1 . . . . . 3 VAL CA . 51152 1 7 . 1 . 1 3 3 VAL CB C 13 30.249 0.000 . 1 . . . . . 3 VAL CB . 51152 1 8 . 1 . 1 3 3 VAL N N 15 116.676 0.051 . 1 . . . . . 3 VAL N . 51152 1 9 . 1 . 1 4 4 PHE H H 1 8.321 0.002 . 1 . . . . . 4 PHE H . 51152 1 10 . 1 . 1 4 4 PHE C C 13 173.277 0.006 . 1 . . . . . 4 PHE C . 51152 1 11 . 1 . 1 4 4 PHE CA C 13 55.404 0.008 . 1 . . . . . 4 PHE CA . 51152 1 12 . 1 . 1 4 4 PHE CB C 13 36.994 0.000 . 1 . . . . . 4 PHE CB . 51152 1 13 . 1 . 1 4 4 PHE N N 15 119.742 0.036 . 1 . . . . . 4 PHE N . 51152 1 14 . 1 . 1 5 5 MET H H 1 8.233 0.003 . 1 . . . . . 5 MET H . 51152 1 15 . 1 . 1 5 5 MET C C 13 173.370 0.000 . 1 . . . . . 5 MET C . 51152 1 16 . 1 . 1 5 5 MET CA C 13 53.094 0.003 . 1 . . . . . 5 MET CA . 51152 1 17 . 1 . 1 5 5 MET CB C 13 30.615 0.000 . 1 . . . . . 5 MET CB . 51152 1 18 . 1 . 1 5 5 MET N N 15 118.580 0.000 . 1 . . . . . 5 MET N . 51152 1 19 . 1 . 1 6 6 LYS H H 1 8.250 0.002 . 1 . . . . . 6 LYS H . 51152 1 20 . 1 . 1 6 6 LYS C C 13 174.476 0.005 . 1 . . . . . 6 LYS C . 51152 1 21 . 1 . 1 6 6 LYS CA C 13 54.393 0.016 . 1 . . . . . 6 LYS CA . 51152 1 22 . 1 . 1 6 6 LYS CB C 13 30.453 0.000 . 1 . . . . . 6 LYS CB . 51152 1 23 . 1 . 1 6 6 LYS N N 15 118.921 0.035 . 1 . . . . . 6 LYS N . 51152 1 24 . 1 . 1 7 7 GLY H H 1 8.412 0.005 . 1 . . . . . 7 GLY H . 51152 1 25 . 1 . 1 7 7 GLY C C 13 171.590 0.007 . 1 . . . . . 7 GLY C . 51152 1 26 . 1 . 1 7 7 GLY CA C 13 42.970 0.003 . 1 . . . . . 7 GLY CA . 51152 1 27 . 1 . 1 7 7 GLY N N 15 106.406 0.119 . 1 . . . . . 7 GLY N . 51152 1 28 . 1 . 1 8 8 LEU H H 1 8.065 0.002 . 1 . . . . . 8 LEU H . 51152 1 29 . 1 . 1 8 8 LEU C C 13 174.931 0.002 . 1 . . . . . 8 LEU C . 51152 1 30 . 1 . 1 8 8 LEU CA C 13 52.793 0.002 . 1 . . . . . 8 LEU CA . 51152 1 31 . 1 . 1 8 8 LEU CB C 13 40.177 0.005 . 1 . . . . . 8 LEU CB . 51152 1 32 . 1 . 1 8 8 LEU N N 15 118.412 0.017 . 1 . . . . . 8 LEU N . 51152 1 33 . 1 . 1 9 9 SER H H 1 8.313 0.003 . 1 . . . . . 9 SER H . 51152 1 34 . 1 . 1 9 9 SER C C 13 173.264 0.000 . 1 . . . . . 9 SER C . 51152 1 35 . 1 . 1 9 9 SER CA C 13 55.969 0.002 . 1 . . . . . 9 SER CA . 51152 1 36 . 1 . 1 9 9 SER CB C 13 61.515 0.050 . 1 . . . . . 9 SER CB . 51152 1 37 . 1 . 1 9 9 SER N N 15 113.182 0.046 . 1 . . . . . 9 SER N . 51152 1 38 . 1 . 1 10 10 LYS H H 1 8.328 0.004 . 1 . . . . . 10 LYS H . 51152 1 39 . 1 . 1 10 10 LYS C C 13 173.773 0.004 . 1 . . . . . 10 LYS C . 51152 1 40 . 1 . 1 10 10 LYS CA C 13 53.977 0.150 . 1 . . . . . 10 LYS CA . 51152 1 41 . 1 . 1 10 10 LYS CB C 13 30.537 0.000 . 1 . . . . . 10 LYS CB . 51152 1 42 . 1 . 1 10 10 LYS N N 15 120.043 0.063 . 1 . . . . . 10 LYS N . 51152 1 43 . 1 . 1 11 11 ALA H H 1 8.259 0.017 . 1 . . . . . 11 ALA H . 51152 1 44 . 1 . 1 11 11 ALA C C 13 175.213 0.000 . 1 . . . . . 11 ALA C . 51152 1 45 . 1 . 1 11 11 ALA CA C 13 50.175 0.039 . 1 . . . . . 11 ALA CA . 51152 1 46 . 1 . 1 11 11 ALA CB C 13 16.756 0.000 . 1 . . . . . 11 ALA CB . 51152 1 47 . 1 . 1 11 11 ALA N N 15 121.558 0.144 . 1 . . . . . 11 ALA N . 51152 1 48 . 1 . 1 12 12 LYS H H 1 8.281 0.003 . 1 . . . . . 12 LYS H . 51152 1 49 . 1 . 1 12 12 LYS C C 13 173.994 0.004 . 1 . . . . . 12 LYS C . 51152 1 50 . 1 . 1 12 12 LYS CA C 13 53.992 0.015 . 1 . . . . . 12 LYS CA . 51152 1 51 . 1 . 1 12 12 LYS CB C 13 30.506 0.000 . 1 . . . . . 12 LYS CB . 51152 1 52 . 1 . 1 12 12 LYS N N 15 117.211 0.075 . 1 . . . . . 12 LYS N . 51152 1 53 . 1 . 1 13 13 GLU H H 1 8.424 0.001 . 1 . . . . . 13 GLU H . 51152 1 54 . 1 . 1 13 13 GLU C C 13 174.363 0.014 . 1 . . . . . 13 GLU C . 51152 1 55 . 1 . 1 13 13 GLU CA C 13 54.384 0.078 . 1 . . . . . 13 GLU CA . 51152 1 56 . 1 . 1 13 13 GLU CB C 13 27.736 0.000 . 1 . . . . . 13 GLU CB . 51152 1 57 . 1 . 1 13 13 GLU N N 15 118.427 0.005 . 1 . . . . . 13 GLU N . 51152 1 58 . 1 . 1 14 14 GLY H H 1 8.442 0.009 . 1 . . . . . 14 GLY H . 51152 1 59 . 1 . 1 14 14 GLY C C 13 171.531 0.003 . 1 . . . . . 14 GLY C . 51152 1 60 . 1 . 1 14 14 GLY CA C 13 42.953 0.004 . 1 . . . . . 14 GLY CA . 51152 1 61 . 1 . 1 14 14 GLY N N 15 106.562 0.087 . 1 . . . . . 14 GLY N . 51152 1 62 . 1 . 1 15 15 VAL H H 1 7.970 0.003 . 1 . . . . . 15 VAL H . 51152 1 63 . 1 . 1 15 15 VAL C C 13 173.735 0.003 . 1 . . . . . 15 VAL C . 51152 1 64 . 1 . 1 15 15 VAL CA C 13 60.004 0.074 . 1 . . . . . 15 VAL CA . 51152 1 65 . 1 . 1 15 15 VAL CB C 13 30.308 0.000 . 1 . . . . . 15 VAL CB . 51152 1 66 . 1 . 1 15 15 VAL N N 15 116.378 0.029 . 1 . . . . . 15 VAL N . 51152 1 67 . 1 . 1 16 16 VAL H H 1 8.204 0.003 . 1 . . . . . 16 VAL H . 51152 1 68 . 1 . 1 16 16 VAL C C 13 173.321 0.011 . 1 . . . . . 16 VAL C . 51152 1 69 . 1 . 1 16 16 VAL CA C 13 59.915 0.018 . 1 . . . . . 16 VAL CA . 51152 1 70 . 1 . 1 16 16 VAL CB C 13 30.269 0.000 . 1 . . . . . 16 VAL CB . 51152 1 71 . 1 . 1 16 16 VAL N N 15 120.606 0.027 . 1 . . . . . 16 VAL N . 51152 1 72 . 1 . 1 17 17 ALA H H 1 8.370 0.004 . 1 . . . . . 17 ALA H . 51152 1 73 . 1 . 1 17 17 ALA C C 13 174.957 0.011 . 1 . . . . . 17 ALA C . 51152 1 74 . 1 . 1 17 17 ALA CA C 13 50.017 0.004 . 1 . . . . . 17 ALA CA . 51152 1 75 . 1 . 1 17 17 ALA CB C 13 16.780 0.012 . 1 . . . . . 17 ALA CB . 51152 1 76 . 1 . 1 17 17 ALA N N 15 124.593 0.028 . 1 . . . . . 17 ALA N . 51152 1 77 . 1 . 1 18 18 ALA H H 1 8.247 0.002 . 1 . . . . . 18 ALA H . 51152 1 78 . 1 . 1 18 18 ALA C C 13 175.239 0.001 . 1 . . . . . 18 ALA C . 51152 1 79 . 1 . 1 18 18 ALA CA C 13 50.189 0.009 . 1 . . . . . 18 ALA CA . 51152 1 80 . 1 . 1 18 18 ALA CB C 13 16.726 0.017 . 1 . . . . . 18 ALA CB . 51152 1 81 . 1 . 1 18 18 ALA N N 15 120.121 0.024 . 1 . . . . . 18 ALA N . 51152 1 82 . 1 . 1 19 19 ALA H H 1 8.249 0.001 . 1 . . . . . 19 ALA H . 51152 1 83 . 1 . 1 19 19 ALA C C 13 175.492 0.003 . 1 . . . . . 19 ALA C . 51152 1 84 . 1 . 1 19 19 ALA CA C 13 50.305 0.016 . 1 . . . . . 19 ALA CA . 51152 1 85 . 1 . 1 19 19 ALA CB C 13 16.746 0.015 . 1 . . . . . 19 ALA CB . 51152 1 86 . 1 . 1 19 19 ALA N N 15 119.577 0.008 . 1 . . . . . 19 ALA N . 51152 1 87 . 1 . 1 20 20 GLU H H 1 8.338 0.004 . 1 . . . . . 20 GLU H . 51152 1 88 . 1 . 1 20 20 GLU C C 13 174.324 0.001 . 1 . . . . . 20 GLU C . 51152 1 89 . 1 . 1 20 20 GLU CA C 13 54.382 0.015 . 1 . . . . . 20 GLU CA . 51152 1 90 . 1 . 1 20 20 GLU CB C 13 27.637 0.013 . 1 . . . . . 20 GLU CB . 51152 1 91 . 1 . 1 20 20 GLU N N 15 116.412 0.046 . 1 . . . . . 20 GLU N . 51152 1 92 . 1 . 1 21 21 LYS H H 1 8.306 0.002 . 1 . . . . . 21 LYS H . 51152 1 93 . 1 . 1 21 21 LYS C C 13 174.468 0.002 . 1 . . . . . 21 LYS C . 51152 1 94 . 1 . 1 21 21 LYS CA C 13 54.316 0.011 . 1 . . . . . 21 LYS CA . 51152 1 95 . 1 . 1 21 21 LYS CB C 13 30.387 0.010 . 1 . . . . . 21 LYS CB . 51152 1 96 . 1 . 1 21 21 LYS N N 15 118.424 0.021 . 1 . . . . . 21 LYS N . 51152 1 97 . 1 . 1 22 22 THR H H 1 8.089 0.003 . 1 . . . . . 22 THR H . 51152 1 98 . 1 . 1 22 22 THR C C 13 172.142 0.000 . 1 . . . . . 22 THR C . 51152 1 99 . 1 . 1 22 22 THR CA C 13 59.691 0.000 . 1 . . . . . 22 THR CA . 51152 1 100 . 1 . 1 22 22 THR CB C 13 67.291 0.000 . 1 . . . . . 22 THR CB . 51152 1 101 . 1 . 1 22 22 THR N N 15 111.030 0.039 . 1 . . . . . 22 THR N . 51152 1 102 . 1 . 1 23 23 LYS H H 1 8.292 0.000 . 1 . . . . . 23 LYS H . 51152 1 103 . 1 . 1 23 23 LYS C C 13 173.935 0.003 . 1 . . . . . 23 LYS C . 51152 1 104 . 1 . 1 23 23 LYS CA C 13 54.157 0.046 . 1 . . . . . 23 LYS CA . 51152 1 105 . 1 . 1 23 23 LYS CB C 13 30.250 0.000 . 1 . . . . . 23 LYS CB . 51152 1 106 . 1 . 1 23 23 LYS N N 15 120.075 0.021 . 1 . . . . . 23 LYS N . 51152 1 107 . 1 . 1 24 24 GLN H H 1 8.387 0.004 . 1 . . . . . 24 GLN H . 51152 1 108 . 1 . 1 24 24 GLN C C 13 173.926 0.000 . 1 . . . . . 24 GLN C . 51152 1 109 . 1 . 1 24 24 GLN CA C 13 53.634 0.032 . 1 . . . . . 24 GLN CA . 51152 1 110 . 1 . 1 24 24 GLN CB C 13 27.103 0.000 . 1 . . . . . 24 GLN CB . 51152 1 111 . 1 . 1 24 24 GLN N N 15 118.099 0.030 . 1 . . . . . 24 GLN N . 51152 1 112 . 1 . 1 25 25 GLY H H 1 8.490 0.005 . 1 . . . . . 25 GLY H . 51152 1 113 . 1 . 1 25 25 GLY C C 13 171.639 0.003 . 1 . . . . . 25 GLY C . 51152 1 114 . 1 . 1 25 25 GLY CA C 13 42.991 0.006 . 1 . . . . . 25 GLY CA . 51152 1 115 . 1 . 1 25 25 GLY N N 15 107.089 0.018 . 1 . . . . . 25 GLY N . 51152 1 116 . 1 . 1 26 26 VAL H H 1 7.991 0.002 . 1 . . . . . 26 VAL H . 51152 1 117 . 1 . 1 26 26 VAL C C 13 173.576 0.000 . 1 . . . . . 26 VAL C . 51152 1 118 . 1 . 1 26 26 VAL CA C 13 59.935 0.013 . 1 . . . . . 26 VAL CA . 51152 1 119 . 1 . 1 26 26 VAL CB C 13 30.286 0.003 . 1 . . . . . 26 VAL CB . 51152 1 120 . 1 . 1 26 26 VAL N N 15 115.959 0.027 . 1 . . . . . 26 VAL N . 51152 1 121 . 1 . 1 27 27 ALA H H 1 8.413 0.002 . 1 . . . . . 27 ALA H . 51152 1 122 . 1 . 1 27 27 ALA C C 13 175.348 0.004 . 1 . . . . . 27 ALA C . 51152 1 123 . 1 . 1 27 27 ALA CA C 13 50.244 0.005 . 1 . . . . . 27 ALA CA . 51152 1 124 . 1 . 1 27 27 ALA CB C 13 16.723 0.000 . 1 . . . . . 27 ALA CB . 51152 1 125 . 1 . 1 27 27 ALA N N 15 123.935 0.024 . 1 . . . . . 27 ALA N . 51152 1 126 . 1 . 1 28 28 GLU H H 1 8.382 0.004 . 1 . . . . . 28 GLU H . 51152 1 127 . 1 . 1 28 28 GLU C C 13 173.942 0.003 . 1 . . . . . 28 GLU C . 51152 1 128 . 1 . 1 28 28 GLU CA C 13 54.360 0.030 . 1 . . . . . 28 GLU CA . 51152 1 129 . 1 . 1 28 28 GLU CB C 13 27.681 0.011 . 1 . . . . . 28 GLU CB . 51152 1 130 . 1 . 1 28 28 GLU N N 15 117.053 0.026 . 1 . . . . . 28 GLU N . 51152 1 131 . 1 . 1 29 29 ALA H H 1 8.281 0.004 . 1 . . . . . 29 ALA H . 51152 1 132 . 1 . 1 29 29 ALA C C 13 175.032 0.001 . 1 . . . . . 29 ALA C . 51152 1 133 . 1 . 1 29 29 ALA CA C 13 50.148 0.019 . 1 . . . . . 29 ALA CA . 51152 1 134 . 1 . 1 29 29 ALA CB C 13 16.737 0.012 . 1 . . . . . 29 ALA CB . 51152 1 135 . 1 . 1 29 29 ALA N N 15 121.489 0.079 . 1 . . . . . 29 ALA N . 51152 1 136 . 1 . 1 30 30 ALA H H 1 8.229 0.005 . 1 . . . . . 30 ALA H . 51152 1 137 . 1 . 1 30 30 ALA C C 13 175.766 0.006 . 1 . . . . . 30 ALA C . 51152 1 138 . 1 . 1 30 30 ALA CA C 13 50.258 0.025 . 1 . . . . . 30 ALA CA . 51152 1 139 . 1 . 1 30 30 ALA CB C 13 16.709 0.002 . 1 . . . . . 30 ALA CB . 51152 1 140 . 1 . 1 30 30 ALA N N 15 119.657 0.019 . 1 . . . . . 30 ALA N . 51152 1 141 . 1 . 1 31 31 GLY H H 1 8.339 0.004 . 1 . . . . . 31 GLY H . 51152 1 142 . 1 . 1 31 31 GLY C C 13 171.720 0.001 . 1 . . . . . 31 GLY C . 51152 1 143 . 1 . 1 31 31 GLY CA C 13 43.002 0.001 . 1 . . . . . 31 GLY CA . 51152 1 144 . 1 . 1 31 31 GLY N N 15 104.455 0.011 . 1 . . . . . 31 GLY N . 51152 1 145 . 1 . 1 32 32 LYS H H 1 8.143 0.002 . 1 . . . . . 32 LYS H . 51152 1 146 . 1 . 1 32 32 LYS C C 13 174.333 0.013 . 1 . . . . . 32 LYS C . 51152 1 147 . 1 . 1 32 32 LYS CA C 13 53.846 0.015 . 1 . . . . . 32 LYS CA . 51152 1 148 . 1 . 1 32 32 LYS CB C 13 30.669 0.047 . 1 . . . . . 32 LYS CB . 51152 1 149 . 1 . 1 32 32 LYS N N 15 117.420 0.020 . 1 . . . . . 32 LYS N . 51152 1 150 . 1 . 1 33 33 THR H H 1 8.197 0.003 . 1 . . . . . 33 THR H . 51152 1 151 . 1 . 1 33 33 THR C C 13 172.097 0.000 . 1 . . . . . 33 THR C . 51152 1 152 . 1 . 1 33 33 THR CA C 13 59.386 0.012 . 1 . . . . . 33 THR CA . 51152 1 153 . 1 . 1 33 33 THR CB C 13 67.484 0.021 . 1 . . . . . 33 THR CB . 51152 1 154 . 1 . 1 33 33 THR N N 15 111.647 0.058 . 1 . . . . . 33 THR N . 51152 1 155 . 1 . 1 34 34 LYS H H 1 8.422 0.002 . 1 . . . . . 34 LYS H . 51152 1 156 . 1 . 1 34 34 LYS C C 13 173.849 0.009 . 1 . . . . . 34 LYS C . 51152 1 157 . 1 . 1 34 34 LYS CA C 13 54.102 0.001 . 1 . . . . . 34 LYS CA . 51152 1 158 . 1 . 1 34 34 LYS CB C 13 30.516 0.000 . 1 . . . . . 34 LYS CB . 51152 1 159 . 1 . 1 34 34 LYS N N 15 120.184 0.017 . 1 . . . . . 34 LYS N . 51152 1 160 . 1 . 1 35 35 GLU H H 1 8.427 0.012 . 1 . . . . . 35 GLU H . 51152 1 161 . 1 . 1 35 35 GLU C C 13 174.345 0.002 . 1 . . . . . 35 GLU C . 51152 1 162 . 1 . 1 35 35 GLU CA C 13 54.341 0.017 . 1 . . . . . 35 GLU CA . 51152 1 163 . 1 . 1 35 35 GLU CB C 13 27.711 0.000 . 1 . . . . . 35 GLU CB . 51152 1 164 . 1 . 1 35 35 GLU N N 15 118.363 0.031 . 1 . . . . . 35 GLU N . 51152 1 165 . 1 . 1 36 36 GLY H H 1 8.418 0.006 . 1 . . . . . 36 GLY H . 51152 1 166 . 1 . 1 36 36 GLY C C 13 171.496 0.020 . 1 . . . . . 36 GLY C . 51152 1 167 . 1 . 1 36 36 GLY CA C 13 43.002 0.005 . 1 . . . . . 36 GLY CA . 51152 1 168 . 1 . 1 36 36 GLY N N 15 106.497 0.088 . 1 . . . . . 36 GLY N . 51152 1 169 . 1 . 1 37 37 VAL H H 1 7.898 0.006 . 1 . . . . . 37 VAL H . 51152 1 170 . 1 . 1 37 37 VAL C C 13 173.174 0.005 . 1 . . . . . 37 VAL C . 51152 1 171 . 1 . 1 37 37 VAL CA C 13 59.783 0.019 . 1 . . . . . 37 VAL CA . 51152 1 172 . 1 . 1 37 37 VAL CB C 13 30.306 0.004 . 1 . . . . . 37 VAL CB . 51152 1 173 . 1 . 1 37 37 VAL N N 15 115.890 0.063 . 1 . . . . . 37 VAL N . 51152 1 174 . 1 . 1 38 38 LEU H H 1 8.235 0.002 . 1 . . . . . 38 LEU H . 51152 1 175 . 1 . 1 38 38 LEU C C 13 174.013 0.004 . 1 . . . . . 38 LEU C . 51152 1 176 . 1 . 1 38 38 LEU CA C 13 52.591 0.013 . 1 . . . . . 38 LEU CA . 51152 1 177 . 1 . 1 38 38 LEU CB C 13 40.215 0.031 . 1 . . . . . 38 LEU CB . 51152 1 178 . 1 . 1 38 38 LEU N N 15 121.972 0.034 . 1 . . . . . 38 LEU N . 51152 1 179 . 1 . 1 39 39 TYR H H 1 8.212 0.002 . 1 . . . . . 39 TYR H . 51152 1 180 . 1 . 1 39 39 TYR C C 13 173.052 0.007 . 1 . . . . . 39 TYR C . 51152 1 181 . 1 . 1 39 39 TYR CA C 13 55.225 0.005 . 1 . . . . . 39 TYR CA . 51152 1 182 . 1 . 1 39 39 TYR CB C 13 36.385 0.012 . 1 . . . . . 39 TYR CB . 51152 1 183 . 1 . 1 39 39 TYR N N 15 118.497 0.139 . 1 . . . . . 39 TYR N . 51152 1 184 . 1 . 1 40 40 VAL H H 1 8.068 0.011 . 1 . . . . . 40 VAL H . 51152 1 185 . 1 . 1 40 40 VAL C C 13 173.667 0.009 . 1 . . . . . 40 VAL C . 51152 1 186 . 1 . 1 40 40 VAL CA C 13 59.756 0.006 . 1 . . . . . 40 VAL CA . 51152 1 187 . 1 . 1 40 40 VAL CB C 13 30.349 0.010 . 1 . . . . . 40 VAL CB . 51152 1 188 . 1 . 1 40 40 VAL N N 15 118.917 0.154 . 1 . . . . . 40 VAL N . 51152 1 189 . 1 . 1 41 41 GLY H H 1 8.135 0.005 . 1 . . . . . 41 GLY H . 51152 1 190 . 1 . 1 41 41 GLY C C 13 171.481 0.007 . 1 . . . . . 41 GLY C . 51152 1 191 . 1 . 1 41 41 GLY CA C 13 42.878 0.059 . 1 . . . . . 41 GLY CA . 51152 1 192 . 1 . 1 41 41 GLY N N 15 108.522 0.021 . 1 . . . . . 41 GLY N . 51152 1 193 . 1 . 1 42 42 SER H H 1 8.241 0.002 . 1 . . . . . 42 SER H . 51152 1 194 . 1 . 1 42 42 SER C C 13 172.206 0.021 . 1 . . . . . 42 SER C . 51152 1 195 . 1 . 1 42 42 SER CA C 13 55.958 0.012 . 1 . . . . . 42 SER CA . 51152 1 196 . 1 . 1 42 42 SER CB C 13 61.495 0.000 . 1 . . . . . 42 SER CB . 51152 1 197 . 1 . 1 42 42 SER N N 15 112.359 0.031 . 1 . . . . . 42 SER N . 51152 1 198 . 1 . 1 43 43 LYS H H 1 8.467 0.002 . 1 . . . . . 43 LYS H . 51152 1 199 . 1 . 1 43 43 LYS C C 13 174.227 0.009 . 1 . . . . . 43 LYS C . 51152 1 200 . 1 . 1 43 43 LYS CA C 13 54.021 0.015 . 1 . . . . . 43 LYS CA . 51152 1 201 . 1 . 1 43 43 LYS CB C 13 30.560 0.000 . 1 . . . . . 43 LYS CB . 51152 1 202 . 1 . 1 43 43 LYS N N 15 119.950 0.000 . 1 . . . . . 43 LYS N . 51152 1 203 . 1 . 1 44 44 THR H H 1 8.166 0.005 . 1 . . . . . 44 THR H . 51152 1 204 . 1 . 1 44 44 THR C C 13 172.089 0.028 . 1 . . . . . 44 THR C . 51152 1 205 . 1 . 1 44 44 THR CA C 13 59.420 0.004 . 1 . . . . . 44 THR CA . 51152 1 206 . 1 . 1 44 44 THR CB C 13 67.502 0.000 . 1 . . . . . 44 THR CB . 51152 1 207 . 1 . 1 44 44 THR N N 15 111.556 0.040 . 1 . . . . . 44 THR N . 51152 1 208 . 1 . 1 45 45 LYS H H 1 8.379 0.003 . 1 . . . . . 45 LYS H . 51152 1 209 . 1 . 1 45 45 LYS C C 13 173.874 0.010 . 1 . . . . . 45 LYS C . 51152 1 210 . 1 . 1 45 45 LYS CA C 13 54.207 0.088 . 1 . . . . . 45 LYS CA . 51152 1 211 . 1 . 1 45 45 LYS CB C 13 30.504 0.010 . 1 . . . . . 45 LYS CB . 51152 1 212 . 1 . 1 45 45 LYS N N 15 120.038 0.033 . 1 . . . . . 45 LYS N . 51152 1 213 . 1 . 1 46 46 GLU H H 1 8.434 0.035 . 1 . . . . . 46 GLU H . 51152 1 214 . 1 . 1 46 46 GLU C C 13 173.926 0.000 . 1 . . . . . 46 GLU C . 51152 1 215 . 1 . 1 46 46 GLU CA C 13 54.443 0.000 . 1 . . . . . 46 GLU CA . 51152 1 216 . 1 . 1 46 46 GLU CB C 13 27.615 0.042 . 1 . . . . . 46 GLU CB . 51152 1 217 . 1 . 1 46 46 GLU N N 15 118.335 0.166 . 1 . . . . . 46 GLU N . 51152 1 218 . 1 . 1 47 47 GLY H H 1 8.414 0.005 . 1 . . . . . 47 GLY H . 51152 1 219 . 1 . 1 47 47 GLY C C 13 171.386 0.013 . 1 . . . . . 47 GLY C . 51152 1 220 . 1 . 1 47 47 GLY CA C 13 42.911 0.037 . 1 . . . . . 47 GLY CA . 51152 1 221 . 1 . 1 47 47 GLY N N 15 106.568 0.101 . 1 . . . . . 47 GLY N . 51152 1 222 . 1 . 1 48 48 VAL H H 1 7.913 0.005 . 1 . . . . . 48 VAL H . 51152 1 223 . 1 . 1 48 48 VAL C C 13 173.460 0.009 . 1 . . . . . 48 VAL C . 51152 1 224 . 1 . 1 48 48 VAL CA C 13 59.765 0.039 . 1 . . . . . 48 VAL CA . 51152 1 225 . 1 . 1 48 48 VAL CB C 13 30.352 0.000 . 1 . . . . . 48 VAL CB . 51152 1 226 . 1 . 1 48 48 VAL N N 15 116.155 0.045 . 1 . . . . . 48 VAL N . 51152 1 227 . 1 . 1 49 49 VAL H H 1 8.206 0.002 . 1 . . . . . 49 VAL H . 51152 1 228 . 1 . 1 49 49 VAL C C 13 173.287 0.009 . 1 . . . . . 49 VAL C . 51152 1 229 . 1 . 1 49 49 VAL CA C 13 59.766 0.005 . 1 . . . . . 49 VAL CA . 51152 1 230 . 1 . 1 49 49 VAL CB C 13 30.300 0.000 . 1 . . . . . 49 VAL CB . 51152 1 231 . 1 . 1 49 49 VAL N N 15 120.433 0.077 . 1 . . . . . 49 VAL N . 51152 1 232 . 1 . 1 50 50 HIS H H 1 8.585 0.001 . 1 . . . . . 50 HIS H . 51152 1 233 . 1 . 1 50 50 HIS C C 13 173.918 0.000 . 1 . . . . . 50 HIS C . 51152 1 234 . 1 . 1 50 50 HIS CA C 13 53.561 0.679 . 1 . . . . . 50 HIS CA . 51152 1 235 . 1 . 1 50 50 HIS CB C 13 27.364 0.027 . 1 . . . . . 50 HIS CB . 51152 1 236 . 1 . 1 50 50 HIS N N 15 119.593 0.018 . 1 . . . . . 50 HIS N . 51152 1 237 . 1 . 1 51 51 GLY H H 1 8.476 0.005 . 1 . . . . . 51 GLY H . 51152 1 238 . 1 . 1 51 51 GLY C C 13 171.557 0.008 . 1 . . . . . 51 GLY C . 51152 1 239 . 1 . 1 51 51 GLY CA C 13 42.926 0.012 . 1 . . . . . 51 GLY CA . 51152 1 240 . 1 . 1 51 51 GLY N N 15 107.100 0.003 . 1 . . . . . 51 GLY N . 51152 1 241 . 1 . 1 52 52 VAL H H 1 8.064 0.005 . 1 . . . . . 52 VAL H . 51152 1 242 . 1 . 1 52 52 VAL C C 13 173.241 0.006 . 1 . . . . . 52 VAL C . 51152 1 243 . 1 . 1 52 52 VAL CA C 13 59.557 0.010 . 1 . . . . . 52 VAL CA . 51152 1 244 . 1 . 1 52 52 VAL CB C 13 30.431 0.064 . 1 . . . . . 52 VAL CB . 51152 1 245 . 1 . 1 52 52 VAL N N 15 115.941 0.022 . 1 . . . . . 52 VAL N . 51152 1 246 . 1 . 1 53 53 ALA H H 1 8.455 0.002 . 1 . . . . . 53 ALA H . 51152 1 247 . 1 . 1 53 53 ALA C C 13 175.157 0.007 . 1 . . . . . 53 ALA C . 51152 1 248 . 1 . 1 53 53 ALA CA C 13 49.955 0.014 . 1 . . . . . 53 ALA CA . 51152 1 249 . 1 . 1 53 53 ALA CB C 13 16.956 0.001 . 1 . . . . . 53 ALA CB . 51152 1 250 . 1 . 1 53 53 ALA N N 15 124.359 0.036 . 1 . . . . . 53 ALA N . 51152 1 251 . 1 . 1 54 54 THR H H 1 8.164 0.002 . 1 . . . . . 54 THR H . 51152 1 252 . 1 . 1 54 54 THR C C 13 172.043 0.004 . 1 . . . . . 54 THR C . 51152 1 253 . 1 . 1 54 54 THR CA C 13 59.281 0.071 . 1 . . . . . 54 THR CA . 51152 1 254 . 1 . 1 54 54 THR CB C 13 67.441 0.000 . 1 . . . . . 54 THR CB . 51152 1 255 . 1 . 1 54 54 THR N N 15 110.746 0.052 . 1 . . . . . 54 THR N . 51152 1 256 . 1 . 1 55 55 VAL H H 1 8.153 0.003 . 1 . . . . . 55 VAL H . 51152 1 257 . 1 . 1 55 55 VAL C C 13 173.264 0.007 . 1 . . . . . 55 VAL C . 51152 1 258 . 1 . 1 55 55 VAL CA C 13 59.870 0.030 . 1 . . . . . 55 VAL CA . 51152 1 259 . 1 . 1 55 55 VAL CB C 13 30.374 0.000 . 1 . . . . . 55 VAL CB . 51152 1 260 . 1 . 1 55 55 VAL N N 15 118.690 0.073 . 1 . . . . . 55 VAL N . 51152 1 261 . 1 . 1 56 56 ALA H H 1 8.360 0.004 . 1 . . . . . 56 ALA H . 51152 1 262 . 1 . 1 56 56 ALA C C 13 175.136 0.005 . 1 . . . . . 56 ALA C . 51152 1 263 . 1 . 1 56 56 ALA CA C 13 50.153 0.047 . 1 . . . . . 56 ALA CA . 51152 1 264 . 1 . 1 56 56 ALA CB C 13 16.709 0.000 . 1 . . . . . 56 ALA CB . 51152 1 265 . 1 . 1 56 56 ALA N N 15 124.201 0.079 . 1 . . . . . 56 ALA N . 51152 1 266 . 1 . 1 57 57 GLU H H 1 8.353 0.014 . 1 . . . . . 57 GLU H . 51152 1 267 . 1 . 1 57 57 GLU C C 13 174.109 0.005 . 1 . . . . . 57 GLU C . 51152 1 268 . 1 . 1 57 57 GLU CA C 13 54.309 0.010 . 1 . . . . . 57 GLU CA . 51152 1 269 . 1 . 1 57 57 GLU CB C 13 27.853 0.000 . 1 . . . . . 57 GLU CB . 51152 1 270 . 1 . 1 57 57 GLU N N 15 117.142 0.033 . 1 . . . . . 57 GLU N . 51152 1 271 . 1 . 1 58 58 LYS H H 1 8.375 0.002 . 1 . . . . . 58 LYS H . 51152 1 272 . 1 . 1 58 58 LYS C C 13 174.370 0.006 . 1 . . . . . 58 LYS C . 51152 1 273 . 1 . 1 58 58 LYS CA C 13 54.101 0.036 . 1 . . . . . 58 LYS CA . 51152 1 274 . 1 . 1 58 58 LYS CB C 13 30.390 0.000 . 1 . . . . . 58 LYS CB . 51152 1 275 . 1 . 1 58 58 LYS N N 15 118.834 0.031 . 1 . . . . . 58 LYS N . 51152 1 276 . 1 . 1 59 59 THR H H 1 8.150 0.005 . 1 . . . . . 59 THR H . 51152 1 277 . 1 . 1 59 59 THR C C 13 172.136 0.002 . 1 . . . . . 59 THR C . 51152 1 278 . 1 . 1 59 59 THR CA C 13 59.583 0.001 . 1 . . . . . 59 THR CA . 51152 1 279 . 1 . 1 59 59 THR CB C 13 67.352 0.022 . 1 . . . . . 59 THR CB . 51152 1 280 . 1 . 1 59 59 THR N N 15 111.579 0.035 . 1 . . . . . 59 THR N . 51152 1 281 . 1 . 1 60 60 LYS H H 1 8.323 0.006 . 1 . . . . . 60 LYS H . 51152 1 282 . 1 . 1 60 60 LYS C C 13 174.029 0.008 . 1 . . . . . 60 LYS C . 51152 1 283 . 1 . 1 60 60 LYS CA C 13 54.234 0.006 . 1 . . . . . 60 LYS CA . 51152 1 284 . 1 . 1 60 60 LYS CB C 13 30.433 0.109 . 1 . . . . . 60 LYS CB . 51152 1 285 . 1 . 1 60 60 LYS N N 15 119.853 0.056 . 1 . . . . . 60 LYS N . 51152 1 286 . 1 . 1 61 61 GLU H H 1 8.420 0.002 . 1 . . . . . 61 GLU H . 51152 1 287 . 1 . 1 61 61 GLU C C 13 173.821 0.004 . 1 . . . . . 61 GLU C . 51152 1 288 . 1 . 1 61 61 GLU CA C 13 54.359 0.003 . 1 . . . . . 61 GLU CA . 51152 1 289 . 1 . 1 61 61 GLU CB C 13 27.663 0.030 . 1 . . . . . 61 GLU CB . 51152 1 290 . 1 . 1 61 61 GLU N N 15 118.290 0.024 . 1 . . . . . 61 GLU N . 51152 1 291 . 1 . 1 62 62 GLN H H 1 8.379 0.001 . 1 . . . . . 62 GLN H . 51152 1 292 . 1 . 1 62 62 GLN C C 13 173.362 0.001 . 1 . . . . . 62 GLN C . 51152 1 293 . 1 . 1 62 62 GLN CA C 13 53.430 0.027 . 1 . . . . . 62 GLN CA . 51152 1 294 . 1 . 1 62 62 GLN CB C 13 27.092 0.000 . 1 . . . . . 62 GLN CB . 51152 1 295 . 1 . 1 62 62 GLN N N 15 118.028 0.034 . 1 . . . . . 62 GLN N . 51152 1 296 . 1 . 1 63 63 VAL H H 1 8.217 0.002 . 1 . . . . . 63 VAL H . 51152 1 297 . 1 . 1 63 63 VAL C C 13 173.687 0.008 . 1 . . . . . 63 VAL C . 51152 1 298 . 1 . 1 63 63 VAL CA C 13 59.956 0.009 . 1 . . . . . 63 VAL CA . 51152 1 299 . 1 . 1 63 63 VAL CB C 13 30.280 0.000 . 1 . . . . . 63 VAL CB . 51152 1 300 . 1 . 1 63 63 VAL N N 15 117.861 0.055 . 1 . . . . . 63 VAL N . 51152 1 301 . 1 . 1 64 64 THR H H 1 8.251 0.002 . 1 . . . . . 64 THR H . 51152 1 302 . 1 . 1 64 64 THR C C 13 171.568 0.003 . 1 . . . . . 64 THR C . 51152 1 303 . 1 . 1 64 64 THR CA C 13 59.318 0.009 . 1 . . . . . 64 THR CA . 51152 1 304 . 1 . 1 64 64 THR CB C 13 67.421 0.021 . 1 . . . . . 64 THR CB . 51152 1 305 . 1 . 1 64 64 THR N N 15 114.000 0.049 . 1 . . . . . 64 THR N . 51152 1 306 . 1 . 1 65 65 ASN H H 1 8.483 0.003 . 1 . . . . . 65 ASN H . 51152 1 307 . 1 . 1 65 65 ASN C C 13 172.609 0.002 . 1 . . . . . 65 ASN C . 51152 1 308 . 1 . 1 65 65 ASN CA C 13 50.728 0.004 . 1 . . . . . 65 ASN CA . 51152 1 309 . 1 . 1 65 65 ASN CB C 13 36.510 0.008 . 1 . . . . . 65 ASN CB . 51152 1 310 . 1 . 1 65 65 ASN N N 15 118.321 0.013 . 1 . . . . . 65 ASN N . 51152 1 311 . 1 . 1 66 66 VAL H H 1 8.185 0.002 . 1 . . . . . 66 VAL H . 51152 1 312 . 1 . 1 66 66 VAL C C 13 174.116 0.007 . 1 . . . . . 66 VAL C . 51152 1 313 . 1 . 1 66 66 VAL CA C 13 60.077 0.027 . 1 . . . . . 66 VAL CA . 51152 1 314 . 1 . 1 66 66 VAL CB C 13 30.120 0.000 . 1 . . . . . 66 VAL CB . 51152 1 315 . 1 . 1 66 66 VAL N N 15 116.884 0.023 . 1 . . . . . 66 VAL N . 51152 1 316 . 1 . 1 67 67 GLY H H 1 8.515 0.002 . 1 . . . . . 67 GLY H . 51152 1 317 . 1 . 1 67 67 GLY C C 13 172.085 0.001 . 1 . . . . . 67 GLY C . 51152 1 318 . 1 . 1 67 67 GLY CA C 13 42.968 0.009 . 1 . . . . . 67 GLY CA . 51152 1 319 . 1 . 1 67 67 GLY N N 15 108.976 0.027 . 1 . . . . . 67 GLY N . 51152 1 320 . 1 . 1 68 68 GLY H H 1 8.248 0.003 . 1 . . . . . 68 GLY H . 51152 1 321 . 1 . 1 68 68 GLY C C 13 171.214 0.007 . 1 . . . . . 68 GLY C . 51152 1 322 . 1 . 1 68 68 GLY CA C 13 42.743 0.014 . 1 . . . . . 68 GLY CA . 51152 1 323 . 1 . 1 68 68 GLY N N 15 105.573 0.016 . 1 . . . . . 68 GLY N . 51152 1 324 . 1 . 1 69 69 ALA H H 1 8.163 0.003 . 1 . . . . . 69 ALA H . 51152 1 325 . 1 . 1 69 69 ALA C C 13 174.979 0.001 . 1 . . . . . 69 ALA C . 51152 1 326 . 1 . 1 69 69 ALA CA C 13 49.859 0.012 . 1 . . . . . 69 ALA CA . 51152 1 327 . 1 . 1 69 69 ALA CB C 13 16.936 0.000 . 1 . . . . . 69 ALA CB . 51152 1 328 . 1 . 1 69 69 ALA N N 15 120.589 0.014 . 1 . . . . . 69 ALA N . 51152 1 329 . 1 . 1 70 70 VAL H H 1 8.142 0.002 . 1 . . . . . 70 VAL H . 51152 1 330 . 1 . 1 70 70 VAL C C 13 173.661 0.004 . 1 . . . . . 70 VAL C . 51152 1 331 . 1 . 1 70 70 VAL CA C 13 59.908 0.015 . 1 . . . . . 70 VAL CA . 51152 1 332 . 1 . 1 70 70 VAL CB C 13 30.232 0.000 . 1 . . . . . 70 VAL CB . 51152 1 333 . 1 . 1 70 70 VAL N N 15 116.454 0.046 . 1 . . . . . 70 VAL N . 51152 1 334 . 1 . 1 71 71 VAL H H 1 8.287 0.005 . 1 . . . . . 71 VAL H . 51152 1 335 . 1 . 1 71 71 VAL C C 13 173.632 0.002 . 1 . . . . . 71 VAL C . 51152 1 336 . 1 . 1 71 71 VAL CA C 13 59.768 0.012 . 1 . . . . . 71 VAL CA . 51152 1 337 . 1 . 1 71 71 VAL CB C 13 30.194 0.000 . 1 . . . . . 71 VAL CB . 51152 1 338 . 1 . 1 71 71 VAL N N 15 120.896 0.077 . 1 . . . . . 71 VAL N . 51152 1 339 . 1 . 1 72 72 THR H H 1 8.239 0.002 . 1 . . . . . 72 THR H . 51152 1 340 . 1 . 1 72 72 THR C C 13 172.361 0.000 . 1 . . . . . 72 THR C . 51152 1 341 . 1 . 1 72 72 THR CA C 13 59.369 0.018 . 1 . . . . . 72 THR CA . 51152 1 342 . 1 . 1 72 72 THR CB C 13 67.429 0.000 . 1 . . . . . 72 THR CB . 51152 1 343 . 1 . 1 72 72 THR N N 15 114.427 0.054 . 1 . . . . . 72 THR N . 51152 1 344 . 1 . 1 73 73 GLY H H 1 8.415 0.002 . 1 . . . . . 73 GLY H . 51152 1 345 . 1 . 1 73 73 GLY C C 13 171.544 0.006 . 1 . . . . . 73 GLY C . 51152 1 346 . 1 . 1 73 73 GLY CA C 13 42.924 0.014 . 1 . . . . . 73 GLY CA . 51152 1 347 . 1 . 1 73 73 GLY N N 15 107.853 0.015 . 1 . . . . . 73 GLY N . 51152 1 348 . 1 . 1 74 74 VAL H H 1 8.058 0.001 . 1 . . . . . 74 VAL H . 51152 1 349 . 1 . 1 74 74 VAL C C 13 173.875 0.001 . 1 . . . . . 74 VAL C . 51152 1 350 . 1 . 1 74 74 VAL CA C 13 59.857 0.054 . 1 . . . . . 74 VAL CA . 51152 1 351 . 1 . 1 74 74 VAL CB C 13 30.343 0.000 . 1 . . . . . 74 VAL CB . 51152 1 352 . 1 . 1 74 74 VAL N N 15 115.870 0.050 . 1 . . . . . 74 VAL N . 51152 1 353 . 1 . 1 75 75 THR H H 1 8.235 0.002 . 1 . . . . . 75 THR H . 51152 1 354 . 1 . 1 75 75 THR C C 13 171.600 0.002 . 1 . . . . . 75 THR C . 51152 1 355 . 1 . 1 75 75 THR CA C 13 59.359 0.057 . 1 . . . . . 75 THR CA . 51152 1 356 . 1 . 1 75 75 THR CB C 13 67.337 0.000 . 1 . . . . . 75 THR CB . 51152 1 357 . 1 . 1 75 75 THR N N 15 114.418 0.062 . 1 . . . . . 75 THR N . 51152 1 358 . 1 . 1 76 76 ALA H H 1 8.298 0.002 . 1 . . . . . 76 ALA H . 51152 1 359 . 1 . 1 76 76 ALA C C 13 174.938 0.001 . 1 . . . . . 76 ALA C . 51152 1 360 . 1 . 1 76 76 ALA CA C 13 50.037 0.008 . 1 . . . . . 76 ALA CA . 51152 1 361 . 1 . 1 76 76 ALA CB C 13 16.870 0.000 . 1 . . . . . 76 ALA CB . 51152 1 362 . 1 . 1 76 76 ALA N N 15 123.519 0.034 . 1 . . . . . 76 ALA N . 51152 1 363 . 1 . 1 77 77 VAL H H 1 8.049 0.005 . 1 . . . . . 77 VAL H . 51152 1 364 . 1 . 1 77 77 VAL C C 13 173.363 0.007 . 1 . . . . . 77 VAL C . 51152 1 365 . 1 . 1 77 77 VAL CA C 13 59.808 0.032 . 1 . . . . . 77 VAL CA . 51152 1 366 . 1 . 1 77 77 VAL CB C 13 30.324 0.000 . 1 . . . . . 77 VAL CB . 51152 1 367 . 1 . 1 77 77 VAL N N 15 115.775 0.085 . 1 . . . . . 77 VAL N . 51152 1 368 . 1 . 1 78 78 ALA H H 1 8.329 0.007 . 1 . . . . . 78 ALA H . 51152 1 369 . 1 . 1 78 78 ALA C C 13 174.974 0.004 . 1 . . . . . 78 ALA C . 51152 1 370 . 1 . 1 78 78 ALA CA C 13 50.051 0.034 . 1 . . . . . 78 ALA CA . 51152 1 371 . 1 . 1 78 78 ALA CB C 13 16.747 0.000 . 1 . . . . . 78 ALA CB . 51152 1 372 . 1 . 1 78 78 ALA N N 15 124.140 0.098 . 1 . . . . . 78 ALA N . 51152 1 373 . 1 . 1 79 79 GLN H H 1 8.304 0.008 . 1 . . . . . 79 GLN H . 51152 1 374 . 1 . 1 79 79 GLN C C 13 173.310 0.002 . 1 . . . . . 79 GLN C . 51152 1 375 . 1 . 1 79 79 GLN CA C 13 53.402 0.014 . 1 . . . . . 79 GLN CA . 51152 1 376 . 1 . 1 79 79 GLN CB C 13 27.166 0.000 . 1 . . . . . 79 GLN CB . 51152 1 377 . 1 . 1 79 79 GLN N N 15 116.501 0.011 . 1 . . . . . 79 GLN N . 51152 1 378 . 1 . 1 80 80 LYS H H 1 8.379 0.002 . 1 . . . . . 80 LYS H . 51152 1 379 . 1 . 1 80 80 LYS C C 13 174.015 0.006 . 1 . . . . . 80 LYS C . 51152 1 380 . 1 . 1 80 80 LYS CA C 13 53.930 0.022 . 1 . . . . . 80 LYS CA . 51152 1 381 . 1 . 1 80 80 LYS CB C 13 30.680 0.000 . 1 . . . . . 80 LYS CB . 51152 1 382 . 1 . 1 80 80 LYS N N 15 119.339 0.079 . 1 . . . . . 80 LYS N . 51152 1 383 . 1 . 1 81 81 THR H H 1 8.238 0.002 . 1 . . . . . 81 THR H . 51152 1 384 . 1 . 1 81 81 THR C C 13 171.937 0.003 . 1 . . . . . 81 THR C . 51152 1 385 . 1 . 1 81 81 THR CA C 13 59.302 0.006 . 1 . . . . . 81 THR CA . 51152 1 386 . 1 . 1 81 81 THR CB C 13 67.427 0.000 . 1 . . . . . 81 THR CB . 51152 1 387 . 1 . 1 81 81 THR N N 15 112.774 0.049 . 1 . . . . . 81 THR N . 51152 1 388 . 1 . 1 82 82 VAL H H 1 8.218 0.003 . 1 . . . . . 82 VAL H . 51152 1 389 . 1 . 1 82 82 VAL C C 13 173.497 0.001 . 1 . . . . . 82 VAL C . 51152 1 390 . 1 . 1 82 82 VAL CA C 13 59.828 0.009 . 1 . . . . . 82 VAL CA . 51152 1 391 . 1 . 1 82 82 VAL CB C 13 30.353 0.000 . 1 . . . . . 82 VAL CB . 51152 1 392 . 1 . 1 82 82 VAL N N 15 118.768 0.070 . 1 . . . . . 82 VAL N . 51152 1 393 . 1 . 1 83 83 GLU H H 1 8.531 0.001 . 1 . . . . . 83 GLU H . 51152 1 394 . 1 . 1 83 83 GLU C C 13 174.394 0.009 . 1 . . . . . 83 GLU C . 51152 1 395 . 1 . 1 83 83 GLU CA C 13 54.326 0.026 . 1 . . . . . 83 GLU CA . 51152 1 396 . 1 . 1 83 83 GLU CB C 13 27.756 0.000 . 1 . . . . . 83 GLU CB . 51152 1 397 . 1 . 1 83 83 GLU N N 15 121.427 0.032 . 1 . . . . . 83 GLU N . 51152 1 398 . 1 . 1 84 84 GLY H H 1 8.460 0.003 . 1 . . . . . 84 GLY H . 51152 1 399 . 1 . 1 84 84 GLY C C 13 171.562 0.011 . 1 . . . . . 84 GLY C . 51152 1 400 . 1 . 1 84 84 GLY CA C 13 42.940 0.016 . 1 . . . . . 84 GLY CA . 51152 1 401 . 1 . 1 84 84 GLY N N 15 107.101 0.015 . 1 . . . . . 84 GLY N . 51152 1 402 . 1 . 1 85 85 ALA H H 1 8.247 0.002 . 1 . . . . . 85 ALA H . 51152 1 403 . 1 . 1 85 85 ALA C C 13 175.754 0.010 . 1 . . . . . 85 ALA C . 51152 1 404 . 1 . 1 85 85 ALA CA C 13 50.294 0.007 . 1 . . . . . 85 ALA CA . 51152 1 405 . 1 . 1 85 85 ALA CB C 13 16.779 0.000 . 1 . . . . . 85 ALA CB . 51152 1 406 . 1 . 1 85 85 ALA N N 15 120.749 0.026 . 1 . . . . . 85 ALA N . 51152 1 407 . 1 . 1 86 86 GLY H H 1 8.470 0.001 . 1 . . . . . 86 GLY H . 51152 1 408 . 1 . 1 86 86 GLY C C 13 171.796 0.002 . 1 . . . . . 86 GLY C . 51152 1 409 . 1 . 1 86 86 GLY CA C 13 42.958 0.009 . 1 . . . . . 86 GLY CA . 51152 1 410 . 1 . 1 86 86 GLY N N 15 104.730 0.020 . 1 . . . . . 86 GLY N . 51152 1 411 . 1 . 1 87 87 SER H H 1 8.178 0.004 . 1 . . . . . 87 SER H . 51152 1 412 . 1 . 1 87 87 SER C C 13 172.201 0.003 . 1 . . . . . 87 SER C . 51152 1 413 . 1 . 1 87 87 SER CA C 13 55.889 0.004 . 1 . . . . . 87 SER CA . 51152 1 414 . 1 . 1 87 87 SER CB C 13 61.464 0.000 . 1 . . . . . 87 SER CB . 51152 1 415 . 1 . 1 87 87 SER N N 15 112.371 0.019 . 1 . . . . . 87 SER N . 51152 1 416 . 1 . 1 88 88 ILE H H 1 8.162 0.002 . 1 . . . . . 88 ILE H . 51152 1 417 . 1 . 1 88 88 ILE C C 13 173.566 0.002 . 1 . . . . . 88 ILE C . 51152 1 418 . 1 . 1 88 88 ILE CA C 13 58.907 0.028 . 1 . . . . . 88 ILE CA . 51152 1 419 . 1 . 1 88 88 ILE CB C 13 36.293 0.000 . 1 . . . . . 88 ILE CB . 51152 1 420 . 1 . 1 88 88 ILE N N 15 119.020 0.033 . 1 . . . . . 88 ILE N . 51152 1 421 . 1 . 1 89 89 ALA H H 1 8.301 0.002 . 1 . . . . . 89 ALA H . 51152 1 422 . 1 . 1 89 89 ALA C C 13 174.888 0.002 . 1 . . . . . 89 ALA C . 51152 1 423 . 1 . 1 89 89 ALA CA C 13 50.097 0.011 . 1 . . . . . 89 ALA CA . 51152 1 424 . 1 . 1 89 89 ALA CB C 13 16.679 0.000 . 1 . . . . . 89 ALA CB . 51152 1 425 . 1 . 1 89 89 ALA N N 15 124.221 0.039 . 1 . . . . . 89 ALA N . 51152 1 426 . 1 . 1 90 90 ALA H H 1 8.141 0.002 . 1 . . . . . 90 ALA H . 51152 1 427 . 1 . 1 90 90 ALA C C 13 175.001 0.078 . 1 . . . . . 90 ALA C . 51152 1 428 . 1 . 1 90 90 ALA CA C 13 50.040 0.001 . 1 . . . . . 90 ALA CA . 51152 1 429 . 1 . 1 90 90 ALA CB C 13 16.772 0.007 . 1 . . . . . 90 ALA CB . 51152 1 430 . 1 . 1 90 90 ALA N N 15 119.754 0.006 . 1 . . . . . 90 ALA N . 51152 1 431 . 1 . 1 91 91 ALA H H 1 8.244 0.006 . 1 . . . . . 91 ALA H . 51152 1 432 . 1 . 1 91 91 ALA C C 13 175.433 0.005 . 1 . . . . . 91 ALA C . 51152 1 433 . 1 . 1 91 91 ALA CA C 13 50.190 0.020 . 1 . . . . . 91 ALA CA . 51152 1 434 . 1 . 1 91 91 ALA CB C 13 16.733 0.000 . 1 . . . . . 91 ALA CB . 51152 1 435 . 1 . 1 91 91 ALA N N 15 119.799 0.002 . 1 . . . . . 91 ALA N . 51152 1 436 . 1 . 1 92 92 THR H H 1 8.045 0.002 . 1 . . . . . 92 THR H . 51152 1 437 . 1 . 1 92 92 THR C C 13 172.540 0.004 . 1 . . . . . 92 THR C . 51152 1 438 . 1 . 1 92 92 THR CA C 13 59.479 0.046 . 1 . . . . . 92 THR CA . 51152 1 439 . 1 . 1 92 92 THR CB C 13 67.387 0.000 . 1 . . . . . 92 THR CB . 51152 1 440 . 1 . 1 92 92 THR N N 15 108.827 0.020 . 1 . . . . . 92 THR N . 51152 1 441 . 1 . 1 93 93 GLY H H 1 8.302 0.003 . 1 . . . . . 93 GLY H . 51152 1 442 . 1 . 1 93 93 GLY C C 13 171.125 0.003 . 1 . . . . . 93 GLY C . 51152 1 443 . 1 . 1 93 93 GLY CA C 13 42.859 0.007 . 1 . . . . . 93 GLY CA . 51152 1 444 . 1 . 1 93 93 GLY N N 15 107.230 0.029 . 1 . . . . . 93 GLY N . 51152 1 445 . 1 . 1 94 94 PHE H H 1 8.097 0.005 . 1 . . . . . 94 PHE H . 51152 1 446 . 1 . 1 94 94 PHE C C 13 172.893 0.005 . 1 . . . . . 94 PHE C . 51152 1 447 . 1 . 1 94 94 PHE CA C 13 55.207 0.009 . 1 . . . . . 94 PHE CA . 51152 1 448 . 1 . 1 94 94 PHE CB C 13 37.217 0.000 . 1 . . . . . 94 PHE CB . 51152 1 449 . 1 . 1 94 94 PHE N N 15 116.911 0.017 . 1 . . . . . 94 PHE N . 51152 1 450 . 1 . 1 95 95 VAL H H 1 8.047 0.001 . 1 . . . . . 95 VAL H . 51152 1 451 . 1 . 1 95 95 VAL C C 13 172.901 0.006 . 1 . . . . . 95 VAL C . 51152 1 452 . 1 . 1 95 95 VAL CA C 13 59.611 0.031 . 1 . . . . . 95 VAL CA . 51152 1 453 . 1 . 1 95 95 VAL CB C 13 30.560 0.000 . 1 . . . . . 95 VAL CB . 51152 1 454 . 1 . 1 95 95 VAL N N 15 119.074 0.066 . 1 . . . . . 95 VAL N . 51152 1 455 . 1 . 1 96 96 LYS H H 1 8.355 0.003 . 1 . . . . . 96 LYS H . 51152 1 456 . 1 . 1 96 96 LYS C C 13 173.826 0.002 . 1 . . . . . 96 LYS C . 51152 1 457 . 1 . 1 96 96 LYS CA C 13 53.762 0.008 . 1 . . . . . 96 LYS CA . 51152 1 458 . 1 . 1 96 96 LYS CB C 13 30.603 0.000 . 1 . . . . . 96 LYS CB . 51152 1 459 . 1 . 1 96 96 LYS N N 15 122.528 0.042 . 1 . . . . . 96 LYS N . 51152 1 460 . 1 . 1 97 97 LYS H H 1 8.431 0.001 . 1 . . . . . 97 LYS H . 51152 1 461 . 1 . 1 97 97 LYS C C 13 173.734 0.006 . 1 . . . . . 97 LYS C . 51152 1 462 . 1 . 1 97 97 LYS CA C 13 54.125 0.059 . 1 . . . . . 97 LYS CA . 51152 1 463 . 1 . 1 97 97 LYS CB C 13 30.732 0.051 . 1 . . . . . 97 LYS CB . 51152 1 464 . 1 . 1 97 97 LYS N N 15 120.183 0.017 . 1 . . . . . 97 LYS N . 51152 1 465 . 1 . 1 98 98 ASP H H 1 8.421 0.005 . 1 . . . . . 98 ASP H . 51152 1 466 . 1 . 1 98 98 ASP C C 13 173.664 0.018 . 1 . . . . . 98 ASP C . 51152 1 467 . 1 . 1 98 98 ASP CA C 13 52.005 0.011 . 1 . . . . . 98 ASP CA . 51152 1 468 . 1 . 1 98 98 ASP CB C 13 38.660 0.000 . 1 . . . . . 98 ASP CB . 51152 1 469 . 1 . 1 98 98 ASP N N 15 117.681 0.050 . 1 . . . . . 98 ASP N . 51152 1 470 . 1 . 1 99 99 GLN H H 1 8.324 0.006 . 1 . . . . . 99 GLN H . 51152 1 471 . 1 . 1 99 99 GLN C C 13 173.378 0.002 . 1 . . . . . 99 GLN C . 51152 1 472 . 1 . 1 99 99 GLN CA C 13 53.489 0.019 . 1 . . . . . 99 GLN CA . 51152 1 473 . 1 . 1 99 99 GLN CB C 13 27.005 0.000 . 1 . . . . . 99 GLN CB . 51152 1 474 . 1 . 1 99 99 GLN N N 15 116.660 0.089 . 1 . . . . . 99 GLN N . 51152 1 475 . 1 . 1 100 100 LEU H H 1 8.259 0.002 . 1 . . . . . 100 LEU H . 51152 1 476 . 1 . 1 100 100 LEU C C 13 175.306 0.005 . 1 . . . . . 100 LEU C . 51152 1 477 . 1 . 1 100 100 LEU CA C 13 52.959 0.023 . 1 . . . . . 100 LEU CA . 51152 1 478 . 1 . 1 100 100 LEU CB C 13 39.915 0.000 . 1 . . . . . 100 LEU CB . 51152 1 479 . 1 . 1 100 100 LEU N N 15 119.352 0.014 . 1 . . . . . 100 LEU N . 51152 1 480 . 1 . 1 101 101 GLY H H 1 8.451 0.003 . 1 . . . . . 101 GLY H . 51152 1 481 . 1 . 1 101 101 GLY C C 13 171.523 0.003 . 1 . . . . . 101 GLY C . 51152 1 482 . 1 . 1 101 101 GLY CA C 13 42.953 0.020 . 1 . . . . . 101 GLY CA . 51152 1 483 . 1 . 1 101 101 GLY N N 15 106.325 0.018 . 1 . . . . . 101 GLY N . 51152 1 484 . 1 . 1 102 102 LYS H H 1 8.194 0.006 . 1 . . . . . 102 LYS H . 51152 1 485 . 1 . 1 102 102 LYS C C 13 173.782 0.002 . 1 . . . . . 102 LYS C . 51152 1 486 . 1 . 1 102 102 LYS CA C 13 53.736 0.017 . 1 . . . . . 102 LYS CA . 51152 1 487 . 1 . 1 102 102 LYS CB C 13 30.698 0.000 . 1 . . . . . 102 LYS CB . 51152 1 488 . 1 . 1 102 102 LYS N N 15 117.487 0.064 . 1 . . . . . 102 LYS N . 51152 1 489 . 1 . 1 103 103 ASN H H 1 8.596 0.001 . 1 . . . . . 103 ASN H . 51152 1 490 . 1 . 1 103 103 ASN C C 13 172.679 0.001 . 1 . . . . . 103 ASN C . 51152 1 491 . 1 . 1 103 103 ASN CA C 13 50.942 0.015 . 1 . . . . . 103 ASN CA . 51152 1 492 . 1 . 1 103 103 ASN CB C 13 36.428 0.010 . 1 . . . . . 103 ASN CB . 51152 1 493 . 1 . 1 103 103 ASN N N 15 116.772 0.015 . 1 . . . . . 103 ASN N . 51152 1 494 . 1 . 1 104 104 GLU H H 1 8.487 0.003 . 1 . . . . . 104 GLU H . 51152 1 495 . 1 . 1 104 104 GLU C C 13 173.870 0.003 . 1 . . . . . 104 GLU C . 51152 1 496 . 1 . 1 104 104 GLU CA C 13 54.129 0.011 . 1 . . . . . 104 GLU CA . 51152 1 497 . 1 . 1 104 104 GLU CB C 13 27.722 0.020 . 1 . . . . . 104 GLU CB . 51152 1 498 . 1 . 1 104 104 GLU N N 15 118.042 0.018 . 1 . . . . . 104 GLU N . 51152 1 499 . 1 . 1 105 105 GLU H H 1 8.457 0.003 . 1 . . . . . 105 GLU H . 51152 1 500 . 1 . 1 105 105 GLU C C 13 174.338 0.008 . 1 . . . . . 105 GLU C . 51152 1 501 . 1 . 1 105 105 GLU CA C 13 54.354 0.003 . 1 . . . . . 105 GLU CA . 51152 1 502 . 1 . 1 105 105 GLU CB C 13 27.707 0.000 . 1 . . . . . 105 GLU CB . 51152 1 503 . 1 . 1 105 105 GLU N N 15 118.348 0.034 . 1 . . . . . 105 GLU N . 51152 1 504 . 1 . 1 106 106 GLY H H 1 8.409 0.001 . 1 . . . . . 106 GLY H . 51152 1 505 . 1 . 1 106 106 GLY C C 13 170.877 0.003 . 1 . . . . . 106 GLY C . 51152 1 506 . 1 . 1 106 106 GLY CA C 13 42.698 0.012 . 1 . . . . . 106 GLY CA . 51152 1 507 . 1 . 1 106 106 GLY N N 15 106.744 0.117 . 1 . . . . . 106 GLY N . 51152 1 508 . 1 . 1 107 107 ALA H H 1 8.106 0.002 . 1 . . . . . 107 ALA H . 51152 1 509 . 1 . 1 107 107 ALA C C 13 173.012 0.000 . 1 . . . . . 107 ALA C . 51152 1 510 . 1 . 1 107 107 ALA CA C 13 47.943 0.000 . 1 . . . . . 107 ALA CA . 51152 1 511 . 1 . 1 107 107 ALA CB C 13 15.897 0.000 . 1 . . . . . 107 ALA CB . 51152 1 512 . 1 . 1 107 107 ALA N N 15 121.622 0.017 . 1 . . . . . 107 ALA N . 51152 1 513 . 1 . 1 108 108 PRO C C 13 174.498 0.008 . 1 . . . . . 108 PRO C . 51152 1 514 . 1 . 1 108 108 PRO CA C 13 60.724 0.035 . 1 . . . . . 108 PRO CA . 51152 1 515 . 1 . 1 108 108 PRO CB C 13 29.508 0.000 . 1 . . . . . 108 PRO CB . 51152 1 516 . 1 . 1 109 109 GLN H H 1 8.510 0.003 . 1 . . . . . 109 GLN H . 51152 1 517 . 1 . 1 109 109 GLN C C 13 173.382 0.000 . 1 . . . . . 109 GLN C . 51152 1 518 . 1 . 1 109 109 GLN CA C 13 53.389 0.017 . 1 . . . . . 109 GLN CA . 51152 1 519 . 1 . 1 109 109 GLN CB C 13 27.206 0.000 . 1 . . . . . 109 GLN CB . 51152 1 520 . 1 . 1 109 109 GLN N N 15 117.450 0.026 . 1 . . . . . 109 GLN N . 51152 1 521 . 1 . 1 110 110 GLU H H 1 8.470 0.001 . 1 . . . . . 110 GLU H . 51152 1 522 . 1 . 1 110 110 GLU C C 13 174.190 0.001 . 1 . . . . . 110 GLU C . 51152 1 523 . 1 . 1 110 110 GLU CA C 13 54.193 0.049 . 1 . . . . . 110 GLU CA . 51152 1 524 . 1 . 1 110 110 GLU CB C 13 27.832 0.000 . 1 . . . . . 110 GLU CB . 51152 1 525 . 1 . 1 110 110 GLU N N 15 118.618 0.021 . 1 . . . . . 110 GLU N . 51152 1 526 . 1 . 1 111 111 GLY H H 1 8.454 0.007 . 1 . . . . . 111 GLY H . 51152 1 527 . 1 . 1 111 111 GLY C C 13 171.260 0.003 . 1 . . . . . 111 GLY C . 51152 1 528 . 1 . 1 111 111 GLY CA C 13 42.952 0.003 . 1 . . . . . 111 GLY CA . 51152 1 529 . 1 . 1 111 111 GLY N N 15 106.544 0.149 . 1 . . . . . 111 GLY N . 51152 1 530 . 1 . 1 112 112 ILE H H 1 7.955 0.003 . 1 . . . . . 112 ILE H . 51152 1 531 . 1 . 1 112 112 ILE C C 13 173.489 0.004 . 1 . . . . . 112 ILE C . 51152 1 532 . 1 . 1 112 112 ILE CA C 13 58.513 0.005 . 1 . . . . . 112 ILE CA . 51152 1 533 . 1 . 1 112 112 ILE CB C 13 36.320 0.000 . 1 . . . . . 112 ILE CB . 51152 1 534 . 1 . 1 112 112 ILE N N 15 116.517 0.024 . 1 . . . . . 112 ILE N . 51152 1 535 . 1 . 1 113 113 LEU H H 1 8.335 0.006 . 1 . . . . . 113 LEU H . 51152 1 536 . 1 . 1 113 113 LEU C C 13 174.474 0.003 . 1 . . . . . 113 LEU C . 51152 1 537 . 1 . 1 113 113 LEU CA C 13 52.599 0.021 . 1 . . . . . 113 LEU CA . 51152 1 538 . 1 . 1 113 113 LEU CB C 13 40.012 0.000 . 1 . . . . . 113 LEU CB . 51152 1 539 . 1 . 1 113 113 LEU N N 15 122.968 0.114 . 1 . . . . . 113 LEU N . 51152 1 540 . 1 . 1 114 114 GLU H H 1 8.381 0.002 . 1 . . . . . 114 GLU H . 51152 1 541 . 1 . 1 114 114 GLU C C 13 173.187 0.008 . 1 . . . . . 114 GLU C . 51152 1 542 . 1 . 1 114 114 GLU CA C 13 53.972 0.003 . 1 . . . . . 114 GLU CA . 51152 1 543 . 1 . 1 114 114 GLU CB C 13 27.834 0.000 . 1 . . . . . 114 GLU CB . 51152 1 544 . 1 . 1 114 114 GLU N N 15 118.476 0.103 . 1 . . . . . 114 GLU N . 51152 1 545 . 1 . 1 115 115 ASP H H 1 8.345 0.002 . 1 . . . . . 115 ASP H . 51152 1 546 . 1 . 1 115 115 ASP C C 13 172.978 0.007 . 1 . . . . . 115 ASP C . 51152 1 547 . 1 . 1 115 115 ASP CA C 13 51.613 0.027 . 1 . . . . . 115 ASP CA . 51152 1 548 . 1 . 1 115 115 ASP CB C 13 38.499 0.009 . 1 . . . . . 115 ASP CB . 51152 1 549 . 1 . 1 115 115 ASP N N 15 117.734 0.020 . 1 . . . . . 115 ASP N . 51152 1 550 . 1 . 1 116 116 MET H H 1 8.197 0.002 . 1 . . . . . 116 MET H . 51152 1 551 . 1 . 1 116 116 MET C C 13 171.421 0.000 . 1 . . . . . 116 MET C . 51152 1 552 . 1 . 1 116 116 MET CA C 13 50.793 0.000 . 1 . . . . . 116 MET CA . 51152 1 553 . 1 . 1 116 116 MET CB C 13 30.453 0.000 . 1 . . . . . 116 MET CB . 51152 1 554 . 1 . 1 116 116 MET N N 15 118.282 0.050 . 1 . . . . . 116 MET N . 51152 1 555 . 1 . 1 117 117 PRO C C 13 174.066 0.000 . 1 . . . . . 117 PRO C . 51152 1 556 . 1 . 1 117 117 PRO CA C 13 60.496 0.024 . 1 . . . . . 117 PRO CA . 51152 1 557 . 1 . 1 117 117 PRO CB C 13 29.508 0.000 . 1 . . . . . 117 PRO CB . 51152 1 558 . 1 . 1 118 118 VAL H H 1 8.176 0.010 . 1 . . . . . 118 VAL H . 51152 1 559 . 1 . 1 118 118 VAL C C 13 172.998 0.006 . 1 . . . . . 118 VAL C . 51152 1 560 . 1 . 1 118 118 VAL CA C 13 59.388 0.020 . 1 . . . . . 118 VAL CA . 51152 1 561 . 1 . 1 118 118 VAL CB C 13 30.638 0.000 . 1 . . . . . 118 VAL CB . 51152 1 562 . 1 . 1 118 118 VAL N N 15 116.776 0.109 . 1 . . . . . 118 VAL N . 51152 1 563 . 1 . 1 119 119 ASP H H 1 8.416 0.004 . 1 . . . . . 119 ASP H . 51152 1 564 . 1 . 1 119 119 ASP C C 13 172.130 0.000 . 1 . . . . . 119 ASP C . 51152 1 565 . 1 . 1 119 119 ASP CA C 13 49.448 0.000 . 1 . . . . . 119 ASP CA . 51152 1 566 . 1 . 1 119 119 ASP CB C 13 38.611 0.000 . 1 . . . . . 119 ASP CB . 51152 1 567 . 1 . 1 119 119 ASP N N 15 121.746 0.039 . 1 . . . . . 119 ASP N . 51152 1 568 . 1 . 1 120 120 PRO C C 13 174.384 0.007 . 1 . . . . . 120 PRO C . 51152 1 569 . 1 . 1 120 120 PRO CA C 13 61.177 0.014 . 1 . . . . . 120 PRO CA . 51152 1 570 . 1 . 1 120 120 PRO CB C 13 29.662 0.000 . 1 . . . . . 120 PRO CB . 51152 1 571 . 1 . 1 121 121 ASP H H 1 8.404 0.004 . 1 . . . . . 121 ASP H . 51152 1 572 . 1 . 1 121 121 ASP C C 13 173.533 0.005 . 1 . . . . . 121 ASP C . 51152 1 573 . 1 . 1 121 121 ASP CA C 13 51.983 0.036 . 1 . . . . . 121 ASP CA . 51152 1 574 . 1 . 1 121 121 ASP CB C 13 38.241 0.000 . 1 . . . . . 121 ASP CB . 51152 1 575 . 1 . 1 121 121 ASP N N 15 115.834 0.018 . 1 . . . . . 121 ASP N . 51152 1 576 . 1 . 1 122 122 ASN H H 1 8.182 0.006 . 1 . . . . . 122 ASN H . 51152 1 577 . 1 . 1 122 122 ASN C C 13 172.770 0.003 . 1 . . . . . 122 ASN C . 51152 1 578 . 1 . 1 122 122 ASN CA C 13 51.090 0.027 . 1 . . . . . 122 ASN CA . 51152 1 579 . 1 . 1 122 122 ASN CB C 13 36.835 0.000 . 1 . . . . . 122 ASN CB . 51152 1 580 . 1 . 1 122 122 ASN N N 15 115.683 0.023 . 1 . . . . . 122 ASN N . 51152 1 581 . 1 . 1 123 123 GLU H H 1 8.345 0.003 . 1 . . . . . 123 GLU H . 51152 1 582 . 1 . 1 123 123 GLU C C 13 173.386 0.006 . 1 . . . . . 123 GLU C . 51152 1 583 . 1 . 1 123 123 GLU CA C 13 54.238 0.014 . 1 . . . . . 123 GLU CA . 51152 1 584 . 1 . 1 123 123 GLU CB C 13 27.264 0.000 . 1 . . . . . 123 GLU CB . 51152 1 585 . 1 . 1 123 123 GLU N N 15 117.810 0.058 . 1 . . . . . 123 GLU N . 51152 1 586 . 1 . 1 124 124 ALA H H 1 8.192 0.007 . 1 . . . . . 124 ALA H . 51152 1 587 . 1 . 1 124 124 ALA C C 13 174.592 0.005 . 1 . . . . . 124 ALA C . 51152 1 588 . 1 . 1 124 124 ALA CA C 13 49.989 0.014 . 1 . . . . . 124 ALA CA . 51152 1 589 . 1 . 1 124 124 ALA CB C 13 16.738 0.000 . 1 . . . . . 124 ALA CB . 51152 1 590 . 1 . 1 124 124 ALA N N 15 120.786 0.068 . 1 . . . . . 124 ALA N . 51152 1 591 . 1 . 1 125 125 TYR H H 1 7.989 0.002 . 1 . . . . . 125 TYR H . 51152 1 592 . 1 . 1 125 125 TYR C C 13 172.845 0.005 . 1 . . . . . 125 TYR C . 51152 1 593 . 1 . 1 125 125 TYR CA C 13 55.111 0.009 . 1 . . . . . 125 TYR CA . 51152 1 594 . 1 . 1 125 125 TYR CB C 13 36.487 0.007 . 1 . . . . . 125 TYR CB . 51152 1 595 . 1 . 1 125 125 TYR N N 15 115.872 0.048 . 1 . . . . . 125 TYR N . 51152 1 596 . 1 . 1 126 126 GLU H H 1 8.163 0.004 . 1 . . . . . 126 GLU H . 51152 1 597 . 1 . 1 126 126 GLU C C 13 172.968 0.008 . 1 . . . . . 126 GLU C . 51152 1 598 . 1 . 1 126 126 GLU CA C 13 53.354 0.012 . 1 . . . . . 126 GLU CA . 51152 1 599 . 1 . 1 126 126 GLU CB C 13 27.848 0.000 . 1 . . . . . 126 GLU CB . 51152 1 600 . 1 . 1 126 126 GLU N N 15 119.124 0.176 . 1 . . . . . 126 GLU N . 51152 1 601 . 1 . 1 127 127 MET H H 1 8.346 0.008 . 1 . . . . . 127 MET H . 51152 1 602 . 1 . 1 127 127 MET C C 13 171.636 0.000 . 1 . . . . . 127 MET C . 51152 1 603 . 1 . 1 127 127 MET CA C 13 50.832 0.000 . 1 . . . . . 127 MET CA . 51152 1 604 . 1 . 1 127 127 MET CB C 13 30.297 0.000 . 1 . . . . . 127 MET CB . 51152 1 605 . 1 . 1 127 127 MET N N 15 119.797 0.015 . 1 . . . . . 127 MET N . 51152 1 606 . 1 . 1 128 128 PRO C C 13 174.345 0.013 . 1 . . . . . 128 PRO C . 51152 1 607 . 1 . 1 128 128 PRO CA C 13 60.734 0.028 . 1 . . . . . 128 PRO CA . 51152 1 608 . 1 . 1 128 128 PRO CB C 13 29.626 0.000 . 1 . . . . . 128 PRO CB . 51152 1 609 . 1 . 1 129 129 SER H H 1 8.393 0.002 . 1 . . . . . 129 SER H . 51152 1 610 . 1 . 1 129 129 SER C C 13 172.246 0.003 . 1 . . . . . 129 SER C . 51152 1 611 . 1 . 1 129 129 SER CA C 13 55.840 0.002 . 1 . . . . . 129 SER CA . 51152 1 612 . 1 . 1 129 129 SER CB C 13 61.494 0.000 . 1 . . . . . 129 SER CB . 51152 1 613 . 1 . 1 129 129 SER N N 15 112.874 0.026 . 1 . . . . . 129 SER N . 51152 1 614 . 1 . 1 130 130 GLU H H 1 8.519 0.002 . 1 . . . . . 130 GLU H . 51152 1 615 . 1 . 1 130 130 GLU C C 13 173.831 0.003 . 1 . . . . . 130 GLU C . 51152 1 616 . 1 . 1 130 130 GLU CA C 13 54.113 0.015 . 1 . . . . . 130 GLU CA . 51152 1 617 . 1 . 1 130 130 GLU CB C 13 27.549 0.000 . 1 . . . . . 130 GLU CB . 51152 1 618 . 1 . 1 130 130 GLU N N 15 119.500 0.012 . 1 . . . . . 130 GLU N . 51152 1 619 . 1 . 1 131 131 GLU H H 1 8.434 0.006 . 1 . . . . . 131 GLU H . 51152 1 620 . 1 . 1 131 131 GLU C C 13 174.261 0.062 . 1 . . . . . 131 GLU C . 51152 1 621 . 1 . 1 131 131 GLU CA C 13 54.241 0.054 . 1 . . . . . 131 GLU CA . 51152 1 622 . 1 . 1 131 131 GLU CB C 13 27.615 0.000 . 1 . . . . . 131 GLU CB . 51152 1 623 . 1 . 1 131 131 GLU N N 15 118.298 0.108 . 1 . . . . . 131 GLU N . 51152 1 624 . 1 . 1 132 132 GLY H H 1 8.368 0.002 . 1 . . . . . 132 GLY H . 51152 1 625 . 1 . 1 132 132 GLY C C 13 171.270 0.008 . 1 . . . . . 132 GLY C . 51152 1 626 . 1 . 1 132 132 GLY CA C 13 42.835 0.011 . 1 . . . . . 132 GLY CA . 51152 1 627 . 1 . 1 132 132 GLY N N 15 106.323 0.042 . 1 . . . . . 132 GLY N . 51152 1 628 . 1 . 1 133 133 TYR H H 1 8.044 0.003 . 1 . . . . . 133 TYR H . 51152 1 629 . 1 . 1 133 133 TYR C C 13 173.121 0.004 . 1 . . . . . 133 TYR C . 51152 1 630 . 1 . 1 133 133 TYR CA C 13 55.485 0.006 . 1 . . . . . 133 TYR CA . 51152 1 631 . 1 . 1 133 133 TYR CB C 13 36.380 0.000 . 1 . . . . . 133 TYR CB . 51152 1 632 . 1 . 1 133 133 TYR N N 15 116.881 0.021 . 1 . . . . . 133 TYR N . 51152 1 633 . 1 . 1 134 134 GLN H H 1 8.249 0.016 . 1 . . . . . 134 GLN H . 51152 1 634 . 1 . 1 134 134 GLN C C 13 172.435 0.004 . 1 . . . . . 134 GLN C . 51152 1 635 . 1 . 1 134 134 GLN CA C 13 53.178 0.035 . 1 . . . . . 134 GLN CA . 51152 1 636 . 1 . 1 134 134 GLN CB C 13 27.337 0.000 . 1 . . . . . 134 GLN CB . 51152 1 637 . 1 . 1 134 134 GLN N N 15 118.905 0.056 . 1 . . . . . 134 GLN N . 51152 1 638 . 1 . 1 135 135 ASP H H 1 8.267 0.004 . 1 . . . . . 135 ASP H . 51152 1 639 . 1 . 1 135 135 ASP C C 13 172.751 0.006 . 1 . . . . . 135 ASP C . 51152 1 640 . 1 . 1 135 135 ASP CA C 13 51.634 0.032 . 1 . . . . . 135 ASP CA . 51152 1 641 . 1 . 1 135 135 ASP CB C 13 38.406 0.000 . 1 . . . . . 135 ASP CB . 51152 1 642 . 1 . 1 135 135 ASP N N 15 118.145 0.018 . 1 . . . . . 135 ASP N . 51152 1 643 . 1 . 1 136 136 TYR H H 1 8.070 0.002 . 1 . . . . . 136 TYR H . 51152 1 644 . 1 . 1 136 136 TYR C C 13 172.424 0.004 . 1 . . . . . 136 TYR C . 51152 1 645 . 1 . 1 136 136 TYR CA C 13 55.119 0.008 . 1 . . . . . 136 TYR CA . 51152 1 646 . 1 . 1 136 136 TYR CB C 13 36.628 0.014 . 1 . . . . . 136 TYR CB . 51152 1 647 . 1 . 1 136 136 TYR N N 15 117.413 0.023 . 1 . . . . . 136 TYR N . 51152 1 648 . 1 . 1 137 137 GLU H H 1 8.200 0.010 . 1 . . . . . 137 GLU H . 51152 1 649 . 1 . 1 137 137 GLU C C 13 171.146 0.000 . 1 . . . . . 137 GLU C . 51152 1 650 . 1 . 1 137 137 GLU CA C 13 51.010 0.000 . 1 . . . . . 137 GLU CA . 51152 1 651 . 1 . 1 137 137 GLU CB C 13 27.149 0.000 . 1 . . . . . 137 GLU CB . 51152 1 652 . 1 . 1 137 137 GLU N N 15 121.353 0.149 . 1 . . . . . 137 GLU N . 51152 1 653 . 1 . 1 138 138 PRO C C 13 174.260 0.007 . 1 . . . . . 138 PRO C . 51152 1 654 . 1 . 1 138 138 PRO CA C 13 60.573 0.033 . 1 . . . . . 138 PRO CA . 51152 1 655 . 1 . 1 138 138 PRO CB C 13 29.671 0.005 . 1 . . . . . 138 PRO CB . 51152 1 656 . 1 . 1 139 139 GLU H H 1 8.457 0.002 . 1 . . . . . 139 GLU H . 51152 1 657 . 1 . 1 139 139 GLU C C 13 172.632 0.003 . 1 . . . . . 139 GLU C . 51152 1 658 . 1 . 1 139 139 GLU CA C 13 53.965 0.022 . 1 . . . . . 139 GLU CA . 51152 1 659 . 1 . 1 139 139 GLU CB C 13 27.612 0.004 . 1 . . . . . 139 GLU CB . 51152 1 660 . 1 . 1 139 139 GLU N N 15 117.971 0.027 . 1 . . . . . 139 GLU N . 51152 1 661 . 1 . 1 140 140 ALA H H 1 7.954 0.002 . 1 . . . . . 140 ALA H . 51152 1 662 . 1 . 1 140 140 ALA C C 13 179.585 0.000 . 1 . . . . . 140 ALA C . 51152 1 663 . 1 . 1 140 140 ALA CA C 13 51.170 0.000 . 1 . . . . . 140 ALA CA . 51152 1 664 . 1 . 1 140 140 ALA CB C 13 17.905 0.000 . 1 . . . . . 140 ALA CB . 51152 1 665 . 1 . 1 140 140 ALA N N 15 127.272 0.021 . 1 . . . . . 140 ALA N . 51152 1 stop_ save_