data_53608 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53608 _Entry.Title ; 1H, 13C and 15N assignment of the flexible segments of WT alpha-synuclein bound to lipid vesicles comprised of 1,2-dioleoyl-sn-glycero-3-phosphate/1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPA/DOPC) with varying negative charge (25%, 35%, 40%) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-03-09 _Entry.Accession_date 2026-03-09 _Entry.Last_release_date 2026-03-09 _Entry.Original_release_date 2026-03-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solid-state _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Mahdi Lavasani . . . . 53608 2 Ping Lu . . . . 53608 3 Shehani Siripala . . . . 53608 4 Justin Medeiros . . . . 53608 5 Carla Coackley . . . . 53608 6 Scott Ryan . D. . . 53608 7 Vladimir Ladizhansky . . . . 53608 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 53608 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 502 53608 '15N chemical shifts' 179 53608 '1H chemical shifts' 179 53608 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 . . 2026-10-01 2026-03-09 update author 'update entry citation' 53608 1 . . 2026-09-14 2026-03-09 original author 'original release' 53608 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53608 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI 10.1021/jacs.6c08246 _Citation.Full_citation . _Citation.Title ; Electrostatic Regulation of Alpha-Synuclein Membrane Binding Couples Conformational Release to Aggregation Kinetics ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 148 _Citation.Journal_issue 37 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 39591 _Citation.Page_last 39608 _Citation.Year 2026 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Mahdi Lavasani . . . . 53608 1 2 Ping Lu . . . . 53608 1 3 Shehani Siripala . . . . 53608 1 4 Justin Medeiros . . . . 53608 1 5 Carla Coackley . . . . 53608 1 6 Scott Ryan . D . . 53608 1 7 Vladimir Ladizhansky . . . . 53608 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53608 _Assembly.ID 1 _Assembly.Name 'lipid-bound alpha-synuclein' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 alpha-synuclein 1 $entity_1 . . yes native no no . . . 53608 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53608 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MDVFMKGLSKAKEGVVAAAE KTKQGVAEAAGKTKEGVLYV GSKTKEGVVHGVATVAEKTK EQVTNVGGAVVTGVTAVAQK TVEGAGSIAAATGFVKKDQL GKNEEGAPQEGILEDMPVDP DNEAYEMPSEEGYQDYEPEA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 140 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details NA _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 53608 1 2 . ASP . 53608 1 3 . VAL . 53608 1 4 . PHE . 53608 1 5 . MET . 53608 1 6 . LYS . 53608 1 7 . GLY . 53608 1 8 . LEU . 53608 1 9 . SER . 53608 1 10 . LYS . 53608 1 11 . ALA . 53608 1 12 . LYS . 53608 1 13 . GLU . 53608 1 14 . GLY . 53608 1 15 . VAL . 53608 1 16 . VAL . 53608 1 17 . ALA . 53608 1 18 . ALA . 53608 1 19 . ALA . 53608 1 20 . GLU . 53608 1 21 . LYS . 53608 1 22 . THR . 53608 1 23 . LYS . 53608 1 24 . GLN . 53608 1 25 . GLY . 53608 1 26 . VAL . 53608 1 27 . ALA . 53608 1 28 . GLU . 53608 1 29 . ALA . 53608 1 30 . ALA . 53608 1 31 . GLY . 53608 1 32 . LYS . 53608 1 33 . THR . 53608 1 34 . LYS . 53608 1 35 . GLU . 53608 1 36 . GLY . 53608 1 37 . VAL . 53608 1 38 . LEU . 53608 1 39 . TYR . 53608 1 40 . VAL . 53608 1 41 . GLY . 53608 1 42 . SER . 53608 1 43 . LYS . 53608 1 44 . THR . 53608 1 45 . LYS . 53608 1 46 . GLU . 53608 1 47 . GLY . 53608 1 48 . VAL . 53608 1 49 . VAL . 53608 1 50 . HIS . 53608 1 51 . GLY . 53608 1 52 . VAL . 53608 1 53 . ALA . 53608 1 54 . THR . 53608 1 55 . VAL . 53608 1 56 . ALA . 53608 1 57 . GLU . 53608 1 58 . LYS . 53608 1 59 . THR . 53608 1 60 . LYS . 53608 1 61 . GLU . 53608 1 62 . GLN . 53608 1 63 . VAL . 53608 1 64 . THR . 53608 1 65 . ASN . 53608 1 66 . VAL . 53608 1 67 . GLY . 53608 1 68 . GLY . 53608 1 69 . ALA . 53608 1 70 . VAL . 53608 1 71 . VAL . 53608 1 72 . THR . 53608 1 73 . GLY . 53608 1 74 . VAL . 53608 1 75 . THR . 53608 1 76 . ALA . 53608 1 77 . VAL . 53608 1 78 . ALA . 53608 1 79 . GLN . 53608 1 80 . LYS . 53608 1 81 . THR . 53608 1 82 . VAL . 53608 1 83 . GLU . 53608 1 84 . GLY . 53608 1 85 . ALA . 53608 1 86 . GLY . 53608 1 87 . SER . 53608 1 88 . ILE . 53608 1 89 . ALA . 53608 1 90 . ALA . 53608 1 91 . ALA . 53608 1 92 . THR . 53608 1 93 . GLY . 53608 1 94 . PHE . 53608 1 95 . VAL . 53608 1 96 . LYS . 53608 1 97 . LYS . 53608 1 98 . ASP . 53608 1 99 . GLN . 53608 1 100 . LEU . 53608 1 101 . GLY . 53608 1 102 . LYS . 53608 1 103 . ASN . 53608 1 104 . GLU . 53608 1 105 . GLU . 53608 1 106 . GLY . 53608 1 107 . ALA . 53608 1 108 . PRO . 53608 1 109 . GLN . 53608 1 110 . GLU . 53608 1 111 . GLY . 53608 1 112 . ILE . 53608 1 113 . LEU . 53608 1 114 . GLU . 53608 1 115 . ASP . 53608 1 116 . MET . 53608 1 117 . PRO . 53608 1 118 . VAL . 53608 1 119 . ASP . 53608 1 120 . PRO . 53608 1 121 . ASP . 53608 1 122 . ASN . 53608 1 123 . GLU . 53608 1 124 . ALA . 53608 1 125 . TYR . 53608 1 126 . GLU . 53608 1 127 . MET . 53608 1 128 . PRO . 53608 1 129 . SER . 53608 1 130 . GLU . 53608 1 131 . GLU . 53608 1 132 . GLY . 53608 1 133 . TYR . 53608 1 134 . GLN . 53608 1 135 . ASP . 53608 1 136 . TYR . 53608 1 137 . GLU . 53608 1 138 . PRO . 53608 1 139 . GLU . 53608 1 140 . ALA . 53608 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 53608 1 . ASP 2 2 53608 1 . VAL 3 3 53608 1 . PHE 4 4 53608 1 . MET 5 5 53608 1 . LYS 6 6 53608 1 . GLY 7 7 53608 1 . LEU 8 8 53608 1 . SER 9 9 53608 1 . LYS 10 10 53608 1 . ALA 11 11 53608 1 . LYS 12 12 53608 1 . GLU 13 13 53608 1 . GLY 14 14 53608 1 . VAL 15 15 53608 1 . VAL 16 16 53608 1 . ALA 17 17 53608 1 . ALA 18 18 53608 1 . ALA 19 19 53608 1 . GLU 20 20 53608 1 . LYS 21 21 53608 1 . THR 22 22 53608 1 . LYS 23 23 53608 1 . GLN 24 24 53608 1 . GLY 25 25 53608 1 . VAL 26 26 53608 1 . ALA 27 27 53608 1 . GLU 28 28 53608 1 . ALA 29 29 53608 1 . ALA 30 30 53608 1 . GLY 31 31 53608 1 . LYS 32 32 53608 1 . THR 33 33 53608 1 . LYS 34 34 53608 1 . GLU 35 35 53608 1 . GLY 36 36 53608 1 . VAL 37 37 53608 1 . LEU 38 38 53608 1 . TYR 39 39 53608 1 . VAL 40 40 53608 1 . GLY 41 41 53608 1 . SER 42 42 53608 1 . LYS 43 43 53608 1 . THR 44 44 53608 1 . LYS 45 45 53608 1 . GLU 46 46 53608 1 . GLY 47 47 53608 1 . VAL 48 48 53608 1 . VAL 49 49 53608 1 . HIS 50 50 53608 1 . GLY 51 51 53608 1 . VAL 52 52 53608 1 . ALA 53 53 53608 1 . THR 54 54 53608 1 . VAL 55 55 53608 1 . ALA 56 56 53608 1 . GLU 57 57 53608 1 . LYS 58 58 53608 1 . THR 59 59 53608 1 . LYS 60 60 53608 1 . GLU 61 61 53608 1 . GLN 62 62 53608 1 . VAL 63 63 53608 1 . THR 64 64 53608 1 . ASN 65 65 53608 1 . VAL 66 66 53608 1 . GLY 67 67 53608 1 . GLY 68 68 53608 1 . ALA 69 69 53608 1 . VAL 70 70 53608 1 . VAL 71 71 53608 1 . THR 72 72 53608 1 . GLY 73 73 53608 1 . VAL 74 74 53608 1 . THR 75 75 53608 1 . ALA 76 76 53608 1 . VAL 77 77 53608 1 . ALA 78 78 53608 1 . GLN 79 79 53608 1 . LYS 80 80 53608 1 . THR 81 81 53608 1 . VAL 82 82 53608 1 . GLU 83 83 53608 1 . GLY 84 84 53608 1 . ALA 85 85 53608 1 . GLY 86 86 53608 1 . SER 87 87 53608 1 . ILE 88 88 53608 1 . ALA 89 89 53608 1 . ALA 90 90 53608 1 . ALA 91 91 53608 1 . THR 92 92 53608 1 . GLY 93 93 53608 1 . PHE 94 94 53608 1 . VAL 95 95 53608 1 . LYS 96 96 53608 1 . LYS 97 97 53608 1 . ASP 98 98 53608 1 . GLN 99 99 53608 1 . LEU 100 100 53608 1 . GLY 101 101 53608 1 . LYS 102 102 53608 1 . ASN 103 103 53608 1 . GLU 104 104 53608 1 . GLU 105 105 53608 1 . GLY 106 106 53608 1 . ALA 107 107 53608 1 . PRO 108 108 53608 1 . GLN 109 109 53608 1 . GLU 110 110 53608 1 . GLY 111 111 53608 1 . ILE 112 112 53608 1 . LEU 113 113 53608 1 . GLU 114 114 53608 1 . ASP 115 115 53608 1 . MET 116 116 53608 1 . PRO 117 117 53608 1 . VAL 118 118 53608 1 . ASP 119 119 53608 1 . PRO 120 120 53608 1 . ASP 121 121 53608 1 . ASN 122 122 53608 1 . GLU 123 123 53608 1 . ALA 124 124 53608 1 . TYR 125 125 53608 1 . GLU 126 126 53608 1 . MET 127 127 53608 1 . PRO 128 128 53608 1 . SER 129 129 53608 1 . GLU 130 130 53608 1 . GLU 131 131 53608 1 . GLY 132 132 53608 1 . TYR 133 133 53608 1 . GLN 134 134 53608 1 . ASP 135 135 53608 1 . TYR 136 136 53608 1 . GLU 137 137 53608 1 . PRO 138 138 53608 1 . GLU 139 139 53608 1 . ALA 140 140 53608 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 53608 _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 . . . . . . . . . . . . . 53608 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 53608 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . BL21(DE3) . . . 53608 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53608 _Sample.ID 1 _Sample.Name 'ASPA 25%' _Sample.Type solid _Sample.Sub_type . _Sample.Details 'H20 100%' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system NA _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 alpha-synuclein '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 100 . . uM . . . . 53608 1 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 53608 1 3 'DOPA:DOPC (25:75)' 'natural abundance' . . . . . . 10 . . mM . . . . 53608 1 4 H2O 'natural abundance' . . . . . . 100 . . % . . . . 53608 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 53608 _Sample.ID 2 _Sample.Name 'ASPA 35%' _Sample.Type solid _Sample.Sub_type . _Sample.Details 'H20 100%' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system NA _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 alpha-synuclein '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 100 . . uM . . . . 53608 2 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 53608 2 3 'DOPA:DOPC (35:65)' 'natural abundance' . . . . . . 10 . . mM . . . . 53608 2 4 H2O 'natural abundance' . . . . . . 100 . . % . . . . 53608 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 53608 _Sample.ID 3 _Sample.Name 'ASPA 40%' _Sample.Type solid _Sample.Sub_type . _Sample.Details 'H20 100%' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system NA _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 alpha-synuclein '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 100 . . uM . . . . 53608 3 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 53608 3 3 'DOPA:DOPC (40:60)' 'natural abundance' . . . . . . 10 . . mM . . . . 53608 3 4 H2O 'natural abundance' . . . . . . 100 . . % . . . . 53608 3 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 53608 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'asyn Low twmp' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 . pH 53608 1 pressure 1 . atm 53608 1 temperature 281 . K 53608 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53608 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 3.3.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53608 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53608 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53608 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53608 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53608 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 53608 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800.230 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53608 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53608 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53608 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53608 1 4 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53608 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53608 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 53608 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name '2,2-dimethyl-2-silapentanesulfonic acid (DSS)' _Chem_shift_reference.Details ; Chemical shift referencing was performed relative to 2,2-dimethyl-2-silapentanesulfonic acid (DSS), with adamantane serving as a secondary reference standard. ; loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 adamantane 'methyl carbons' . . . . ppm 40.48 external direct 1 . . . . . 53608 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 53608 1 N 15 adamantane 'methyl carbons' . . . . ppm 40.48 external indirect 0.402979946 . . . . . 53608 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 53608 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name ASPA25% _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 53608 1 2 '3D HNCO' . . . 53608 1 3 '3D HNCA' . . . 53608 1 4 '3D HN(CA)CO' . . . 53608 1 5 '3D CBCA(CO)NH' . . . 53608 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 . . 53608 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 28 28 GLU H H 1 8.393885068 0.001085707104 . . . . . . . 28 GLU H . 53608 1 2 . 1 . 1 28 28 GLU C C 13 175.9918823 . . . . . . . . 28 GLU C . 53608 1 3 . 1 . 1 28 28 GLU CA C 13 56.86848831 0.01955745846 . . . . . . . 28 GLU CA . 53608 1 4 . 1 . 1 28 28 GLU CB C 13 30.19292259 . . . . . . . . 28 GLU CB . 53608 1 5 . 1 . 1 28 28 GLU N N 15 120.521875 0.0000013 . . . . . . . 28 GLU N . 53608 1 6 . 1 . 1 29 29 ALA H H 1 8.291130475 0.001680047887 . . . . . . . 29 ALA H . 53608 1 7 . 1 . 1 29 29 ALA CA C 13 52.7039566 . . . . . . . . 29 ALA CA . 53608 1 8 . 1 . 1 29 29 ALA N N 15 125.259625 0.07036068054 . . . . . . . 29 ALA N . 53608 1 9 . 1 . 1 31 31 GLY H H 1 8.310737944 0.01488225341 . . . . . . . 31 GLY H . 53608 1 10 . 1 . 1 31 31 GLY C C 13 174.186203 . . . . . . . . 31 GLY C . 53608 1 11 . 1 . 1 31 31 GLY CA C 13 45.24403381 0.0175655509 . . . . . . . 31 GLY CA . 53608 1 12 . 1 . 1 31 31 GLY N N 15 107.7353242 0.07187352653 . . . . . . . 31 GLY N . 53608 1 13 . 1 . 1 32 32 LYS H H 1 8.109010696 0.0003381596912 . . . . . . . 32 LYS H . 53608 1 14 . 1 . 1 32 32 LYS CA C 13 56.2429657 . . . . . . . . 32 LYS CA . 53608 1 15 . 1 . 1 32 32 LYS N N 15 120.6119383 0.0000617 . . . . . . . 32 LYS N . 53608 1 16 . 1 . 1 38 38 LEU H H 1 8.269491604 0.00117487023 . . . . . . . 38 LEU H . 53608 1 17 . 1 . 1 38 38 LEU C C 13 177.6616669 . . . . . . . . 38 LEU C . 53608 1 18 . 1 . 1 38 38 LEU CA C 13 55.11481953 0.1160490808 . . . . . . . 38 LEU CA . 53608 1 19 . 1 . 1 38 38 LEU CB C 13 42.25962448 . . . . . . . . 38 LEU CB . 53608 1 20 . 1 . 1 38 38 LEU N N 15 125.7866516 0 . . . . . . . 38 LEU N . 53608 1 21 . 1 . 1 39 39 TYR H H 1 8.319366455 0.004337164724 . . . . . . . 39 TYR H . 53608 1 22 . 1 . 1 39 39 TYR CA C 13 58.47971725 . . . . . . . . 39 TYR CA . 53608 1 23 . 1 . 1 39 39 TYR N N 15 116.7615455 0.06258008192 . . . . . . . 39 TYR N . 53608 1 24 . 1 . 1 41 41 GLY H H 1 8.027358873 0.007017778931 . . . . . . . 41 GLY H . 53608 1 25 . 1 . 1 41 41 GLY C C 13 173.8589478 . . . . . . . . 41 GLY C . 53608 1 26 . 1 . 1 41 41 GLY CA C 13 45.14632988 0.004364088281 . . . . . . . 41 GLY CA . 53608 1 27 . 1 . 1 41 41 GLY N N 15 112.2026322 0.05091724072 . . . . . . . 41 GLY N . 53608 1 28 . 1 . 1 42 42 SER H H 1 8.252845923 0.003399540549 . . . . . . . 42 SER H . 53608 1 29 . 1 . 1 42 42 SER CA C 13 58.39517593 . . . . . . . . 42 SER CA . 53608 1 30 . 1 . 1 42 42 SER N N 15 115.6676718 0.04554684591 . . . . . . . 42 SER N . 53608 1 31 . 1 . 1 44 44 THR H H 1 8.119872638 0.001684138692 . . . . . . . 44 THR H . 53608 1 32 . 1 . 1 44 44 THR C C 13 174.737854 . . . . . . . . 44 THR C . 53608 1 33 . 1 . 1 44 44 THR CA C 13 61.9823246 0.190761535 . . . . . . . 44 THR CA . 53608 1 34 . 1 . 1 44 44 THR CB C 13 70.10780334 . . . . . . . . 44 THR CB . 53608 1 35 . 1 . 1 44 44 THR N N 15 115.3689325 0.08459220843 . . . . . . . 44 THR N . 53608 1 36 . 1 . 1 45 45 LYS H H 1 8.465738297 0.008390238875 . . . . . . . 45 LYS H . 53608 1 37 . 1 . 1 45 45 LYS C C 13 176.4641571 . . . . . . . . 45 LYS C . 53608 1 38 . 1 . 1 45 45 LYS CA C 13 56.35117626 0.0769958802 . . . . . . . 45 LYS CA . 53608 1 39 . 1 . 1 45 45 LYS CB C 13 33.1919632 . . . . . . . . 45 LYS CB . 53608 1 40 . 1 . 1 45 45 LYS N N 15 123.8499494 0.131912962 . . . . . . . 45 LYS N . 53608 1 41 . 1 . 1 46 46 GLU H H 1 8.477153506 0.002939943354 . . . . . . . 46 GLU H . 53608 1 42 . 1 . 1 46 46 GLU C C 13 176.742218 0 . . . . . . . 46 GLU C . 53608 1 43 . 1 . 1 46 46 GLU CA C 13 56.50453652 0.05776443542 . . . . . . . 46 GLU CA . 53608 1 44 . 1 . 1 46 46 GLU CB C 13 30.22777081 0.0468378067 . . . . . . . 46 GLU CB . 53608 1 45 . 1 . 1 46 46 GLU N N 15 123.8180193 0.1590630254 . . . . . . . 46 GLU N . 53608 1 46 . 1 . 1 47 47 GLY H H 1 8.486637497 0.01528902607 . . . . . . . 47 GLY H . 53608 1 47 . 1 . 1 47 47 GLY C C 13 174.3284454 . . . . . . . . 47 GLY C . 53608 1 48 . 1 . 1 47 47 GLY CA C 13 45.24487032 0.04986585572 . . . . . . . 47 GLY CA . 53608 1 49 . 1 . 1 47 47 GLY N N 15 110.2999 0.000050 . . . . . . . 47 GLY N . 53608 1 50 . 1 . 1 48 48 VAL H H 1 7.991903385 0.004759080748 . . . . . . . 48 VAL H . 53608 1 51 . 1 . 1 48 48 VAL C C 13 176.6100769 . . . . . . . . 48 VAL C . 53608 1 52 . 1 . 1 48 48 VAL CA C 13 62.44358349 0.1188837017 . . . . . . . 48 VAL CA . 53608 1 53 . 1 . 1 48 48 VAL CB C 13 33.04255676 . . . . . . . . 48 VAL CB . 53608 1 54 . 1 . 1 48 48 VAL N N 15 119.6879167 0.0000589 . . . . . . . 48 VAL N . 53608 1 55 . 1 . 1 49 49 VAL H H 1 8.276374544 0.003171922322 . . . . . . . 49 VAL H . 53608 1 56 . 1 . 1 49 49 VAL C C 13 176.1046677 0.02712249756 . . . . . . . 49 VAL C . 53608 1 57 . 1 . 1 49 49 VAL CA C 13 62.28898021 0.06537496499 . . . . . . . 49 VAL CA . 53608 1 58 . 1 . 1 49 49 VAL CB C 13 32.68936157 0 . . . . . . . 49 VAL CB . 53608 1 59 . 1 . 1 49 49 VAL N N 15 125.214554 0.1778444647 . . . . . . . 49 VAL N . 53608 1 60 . 1 . 1 50 50 HIS H H 1 8.564982959 0.008344277664 . . . . . . . 50 HIS H . 53608 1 61 . 1 . 1 50 50 HIS C C 13 175.0606461 0.06148529053 . . . . . . . 50 HIS C . 53608 1 62 . 1 . 1 50 50 HIS CA C 13 56.66555099 0.0971087793 . . . . . . . 50 HIS CA . 53608 1 63 . 1 . 1 50 50 HIS CB C 13 30.24257469 0.05068397522 . . . . . . . 50 HIS CB . 53608 1 64 . 1 . 1 50 50 HIS N N 15 125.3601572 0.08213127986 . . . . . . . 50 HIS N . 53608 1 65 . 1 . 1 51 51 GLY H H 1 8.471259308 0.01195233811 . . . . . . . 51 GLY H . 53608 1 66 . 1 . 1 51 51 GLY C C 13 173.8014156 0.0767124635 . . . . . . . 51 GLY C . 53608 1 67 . 1 . 1 51 51 GLY CA C 13 45.23155594 0.11406793 . . . . . . . 51 GLY CA . 53608 1 68 . 1 . 1 51 51 GLY N N 15 110.6851515 0.1365669843 . . . . . . . 51 GLY N . 53608 1 69 . 1 . 1 52 52 VAL H H 1 7.917506748 0.01034207235 . . . . . . . 52 VAL H . 53608 1 70 . 1 . 1 52 52 VAL C C 13 175.9026718 0.03797149658 . . . . . . . 52 VAL C . 53608 1 71 . 1 . 1 52 52 VAL CA C 13 62.21689758 0.1177849962 . . . . . . . 52 VAL CA . 53608 1 72 . 1 . 1 52 52 VAL CB C 13 32.91016388 0.07471847534 . . . . . . . 52 VAL CB . 53608 1 73 . 1 . 1 52 52 VAL N N 15 119.6378951 0.1125667042 . . . . . . . 52 VAL N . 53608 1 74 . 1 . 1 53 53 ALA H H 1 8.420923657 0.01714407111 . . . . . . . 53 ALA H . 53608 1 75 . 1 . 1 53 53 ALA C C 13 177.7991943 0 . . . . . . . 53 ALA C . 53608 1 76 . 1 . 1 53 53 ALA CA C 13 52.36466942 0.1202194985 . . . . . . . 53 ALA CA . 53608 1 77 . 1 . 1 53 53 ALA CB C 13 19.08607674 0.0371799469 . . . . . . . 53 ALA CB . 53608 1 78 . 1 . 1 53 53 ALA N N 15 128.2911782 0.08465238421 . . . . . . . 53 ALA N . 53608 1 79 . 1 . 1 54 54 THR H H 1 8.223542054 0.004679707178 . . . . . . . 54 THR H . 53608 1 80 . 1 . 1 54 54 THR C C 13 174.1059723 0.004379272461 . . . . . . . 54 THR C . 53608 1 81 . 1 . 1 54 54 THR CA C 13 61.8799633 0.09682626265 . . . . . . . 54 THR CA . 53608 1 82 . 1 . 1 54 54 THR CB C 13 70.14709473 0 . . . . . . . 54 THR CB . 53608 1 83 . 1 . 1 54 54 THR N N 15 114.9599145 0.0236014131 . . . . . . . 54 THR N . 53608 1 84 . 1 . 1 55 55 VAL H H 1 8.256208122 0.01965382281 . . . . . . . 55 VAL H . 53608 1 85 . 1 . 1 55 55 VAL C C 13 177.5076752 . . . . . . . . 55 VAL C . 53608 1 86 . 1 . 1 55 55 VAL CA C 13 62.18483353 0.05738449097 . . . . . . . 55 VAL CA . 53608 1 87 . 1 . 1 55 55 VAL CB C 13 29.70769119 . . . . . . . . 55 VAL CB . 53608 1 88 . 1 . 1 55 55 VAL N N 15 123.3275856 0.2673961281 . . . . . . . 55 VAL N . 53608 1 89 . 1 . 1 65 65 ASN H H 1 8.385531494 0.02215658958 . . . . . . . 65 ASN H . 53608 1 90 . 1 . 1 65 65 ASN C C 13 174.791214 0.01750183105 . . . . . . . 65 ASN C . 53608 1 91 . 1 . 1 65 65 ASN CA C 13 52.96395683 0.2703961891 . . . . . . . 65 ASN CA . 53608 1 92 . 1 . 1 65 65 ASN CB C 13 38.86927223 0.02871131897 . . . . . . . 65 ASN CB . 53608 1 93 . 1 . 1 65 65 ASN N N 15 123.7507255 0.01658724047 . . . . . . . 65 ASN N . 53608 1 94 . 1 . 1 66 66 VAL H H 1 8.228139506 0.01183817131 . . . . . . . 66 VAL H . 53608 1 95 . 1 . 1 66 66 VAL C C 13 176.8343735 0.00218963623 . . . . . . . 66 VAL C . 53608 1 96 . 1 . 1 66 66 VAL CA C 13 62.52950935 0.1150647023 . . . . . . . 66 VAL CA . 53608 1 97 . 1 . 1 66 66 VAL CB C 13 32.82143974 0.2123165131 . . . . . . . 66 VAL CB . 53608 1 98 . 1 . 1 66 66 VAL N N 15 121.0635288 0.2259229629 . . . . . . . 66 VAL N . 53608 1 99 . 1 . 1 67 67 GLY H H 1 8.546823433 0.006009292336 . . . . . . . 67 GLY H . 53608 1 100 . 1 . 1 67 67 GLY C C 13 174.612175 0.01313018799 . . . . . . . 67 GLY C . 53608 1 101 . 1 . 1 67 67 GLY CA C 13 45.24407482 0.1300147961 . . . . . . . 67 GLY CA . 53608 1 102 . 1 . 1 67 67 GLY N N 15 112.6406189 0.05755333123 . . . . . . . 67 GLY N . 53608 1 103 . 1 . 1 68 68 GLY H H 1 8.22749642 0.01292881079 . . . . . . . 68 GLY H . 53608 1 104 . 1 . 1 68 68 GLY C C 13 173.6817017 0 . . . . . . . 68 GLY C . 53608 1 105 . 1 . 1 68 68 GLY CA C 13 44.99847755 0.1045883235 . . . . . . . 68 GLY CA . 53608 1 106 . 1 . 1 68 68 GLY N N 15 108.7583878 0.09539503988 . . . . . . . 68 GLY N . 53608 1 107 . 1 . 1 69 69 ALA H H 1 8.15745004 0.01311472096 . . . . . . . 69 ALA H . 53608 1 108 . 1 . 1 69 69 ALA C C 13 177.6253357 0.01446533203 . . . . . . . 69 ALA C . 53608 1 109 . 1 . 1 69 69 ALA CA C 13 52.2571764 0.03824679835 . . . . . . . 69 ALA CA . 53608 1 110 . 1 . 1 69 69 ALA CB C 13 19.19177246 0 . . . . . . . 69 ALA CB . 53608 1 111 . 1 . 1 69 69 ALA N N 15 123.7163911 0.1003023087 . . . . . . . 69 ALA N . 53608 1 112 . 1 . 1 70 70 VAL H H 1 8.210305479 0.00425538454 . . . . . . . 70 VAL H . 53608 1 113 . 1 . 1 70 70 VAL C C 13 176.3222504 0 . . . . . . . 70 VAL C . 53608 1 114 . 1 . 1 70 70 VAL CA C 13 62.41992455 0.1073648385 . . . . . . . 70 VAL CA . 53608 1 115 . 1 . 1 70 70 VAL CB C 13 32.73682117 0.2097386346 . . . . . . . 70 VAL CB . 53608 1 116 . 1 . 1 70 70 VAL N N 15 120.5376561 0.06215606939 . . . . . . . 70 VAL N . 53608 1 117 . 1 . 1 71 71 VAL H H 1 8.373569191 0.006373079712 . . . . . . . 71 VAL H . 53608 1 118 . 1 . 1 71 71 VAL C C 13 176.3299789 0.008750915527 . . . . . . . 71 VAL C . 53608 1 119 . 1 . 1 71 71 VAL CA C 13 62.19134225 0.08239937399 . . . . . . . 71 VAL CA . 53608 1 120 . 1 . 1 71 71 VAL CB C 13 32.80665588 0.1303798411 . . . . . . . 71 VAL CB . 53608 1 121 . 1 . 1 71 71 VAL N N 15 125.4852905 0.03891760657 . . . . . . . 71 VAL N . 53608 1 122 . 1 . 1 72 72 THR H H 1 8.301542078 0.01239768092 . . . . . . . 72 THR H . 53608 1 123 . 1 . 1 72 72 THR C C 13 174.8708344 0.004379272461 . . . . . . . 72 THR C . 53608 1 124 . 1 . 1 72 72 THR CA C 13 61.81737232 0.04251307816 . . . . . . . 72 THR CA . 53608 1 125 . 1 . 1 72 72 THR CB C 13 70.02315521 0.007186889648 . . . . . . . 72 THR CB . 53608 1 126 . 1 . 1 72 72 THR N N 15 118.7375834 0.1228439696 . . . . . . . 72 THR N . 53608 1 127 . 1 . 1 73 73 GLY H H 1 8.424613408 0.008740467822 . . . . . . . 73 GLY H . 53608 1 128 . 1 . 1 73 73 GLY C C 13 173.6885071 0 . . . . . . . 73 GLY C . 53608 1 129 . 1 . 1 73 73 GLY CA C 13 45.03672266 0.3014663543 . . . . . . . 73 GLY CA . 53608 1 130 . 1 . 1 73 73 GLY N N 15 111.3872713 0.07675548543 . . . . . . . 73 GLY N . 53608 1 131 . 1 . 1 74 74 VAL H H 1 7.841987133 0.01568288229 . . . . . . . 74 VAL H . 53608 1 132 . 1 . 1 74 74 VAL C C 13 173.6885071 . . . . . . . . 74 VAL C . 53608 1 133 . 1 . 1 74 74 VAL CA C 13 62.22775269 0 . . . . . . . 74 VAL CA . 53608 1 134 . 1 . 1 74 74 VAL N N 15 119.3328328 0.0000596 . . . . . . . 74 VAL N . 53608 1 135 . 1 . 1 76 76 ALA H H 1 8.358704499 0.003251697381 . . . . . . . 76 ALA H . 53608 1 136 . 1 . 1 76 76 ALA C C 13 177.5144196 0.03938293457 . . . . . . . 76 ALA C . 53608 1 137 . 1 . 1 76 76 ALA CA C 13 52.32030296 0.1095432605 . . . . . . . 76 ALA CA . 53608 1 138 . 1 . 1 76 76 ALA CB C 13 19.42179012 0.2128477097 . . . . . . . 76 ALA CB . 53608 1 139 . 1 . 1 76 76 ALA N N 15 127.4846807 0.05712367096 . . . . . . . 76 ALA N . 53608 1 140 . 1 . 1 77 77 VAL H H 1 8.141764028 0.01483253748 . . . . . . . 77 VAL H . 53608 1 141 . 1 . 1 77 77 VAL C C 13 175.8782959 0 . . . . . . . 77 VAL C . 53608 1 142 . 1 . 1 77 77 VAL CA C 13 61.99024725 0.0827676954 . . . . . . . 77 VAL CA . 53608 1 143 . 1 . 1 77 77 VAL CB C 13 32.88737869 0 . . . . . . . 77 VAL CB . 53608 1 144 . 1 . 1 77 77 VAL N N 15 120.1764073 0.05779008568 . . . . . . . 77 VAL N . 53608 1 145 . 1 . 1 78 78 ALA H H 1 8.493088616 0.007190879753 . . . . . . . 78 ALA H . 53608 1 146 . 1 . 1 78 78 ALA C C 13 177.64077 0.01313018799 . . . . . . . 78 ALA C . 53608 1 147 . 1 . 1 78 78 ALA CA C 13 52.49804211 0.2382862796 . . . . . . . 78 ALA CA . 53608 1 148 . 1 . 1 78 78 ALA CB C 13 19.25655619 0.1442910576 . . . . . . . 78 ALA CB . 53608 1 149 . 1 . 1 78 78 ALA N N 15 128.3425157 0.02796260968 . . . . . . . 78 ALA N . 53608 1 150 . 1 . 1 79 79 GLN H H 1 8.37489748 0.007166360828 . . . . . . . 79 GLN H . 53608 1 151 . 1 . 1 79 79 GLN C C 13 177.6276398 . . . . . . . . 79 GLN C . 53608 1 152 . 1 . 1 79 79 GLN CA C 13 56.11334038 0.4154636561 . . . . . . . 79 GLN CA . 53608 1 153 . 1 . 1 79 79 GLN CB C 13 29.83540535 0 . . . . . . . 79 GLN CB . 53608 1 154 . 1 . 1 79 79 GLN N N 15 120.5409199 0.08560870987 . . . . . . . 79 GLN N . 53608 1 155 . 1 . 1 81 81 THR H H 1 8.277331352 0.005083500897 . . . . . . . 81 THR H . 53608 1 156 . 1 . 1 81 81 THR C C 13 176.7113495 . . . . . . . . 81 THR C . 53608 1 157 . 1 . 1 81 81 THR CA C 13 62.06259918 0 . . . . . . . 81 THR CA . 53608 1 158 . 1 . 1 81 81 THR N N 15 116.9293265 0.06953401157 . . . . . . . 81 THR N . 53608 1 159 . 1 . 1 86 86 GLY H H 1 8.486807299 0.007264102134 . . . . . . . 86 GLY H . 53608 1 160 . 1 . 1 86 86 GLY C C 13 174.2425308 0.02407073975 . . . . . . . 86 GLY C . 53608 1 161 . 1 . 1 86 86 GLY CA C 13 45.21491591 0.08289846791 . . . . . . . 86 GLY CA . 53608 1 162 . 1 . 1 86 86 GLY N N 15 108.1547678 0.08280630384 . . . . . . . 86 GLY N . 53608 1 163 . 1 . 1 87 87 SER H H 1 8.146101687 0.0124288103 . . . . . . . 87 SER H . 53608 1 164 . 1 . 1 87 87 SER C C 13 174.6569748 0.0470199585 . . . . . . . 87 SER C . 53608 1 165 . 1 . 1 87 87 SER CA C 13 58.37898178 0.1107299402 . . . . . . . 87 SER CA . 53608 1 166 . 1 . 1 87 87 SER CB C 13 63.99461937 0.3366143682 . . . . . . . 87 SER CB . 53608 1 167 . 1 . 1 87 87 SER N N 15 115.7245511 0.04822103627 . . . . . . . 87 SER N . 53608 1 168 . 1 . 1 88 88 ILE H H 1 8.178826605 0.01047166843 . . . . . . . 88 ILE H . 53608 1 169 . 1 . 1 88 88 ILE C C 13 176.2606049 0 . . . . . . . 88 ILE C . 53608 1 170 . 1 . 1 88 88 ILE CA C 13 61.31261396 0.06405676341 . . . . . . . 88 ILE CA . 53608 1 171 . 1 . 1 88 88 ILE CB C 13 38.82555389 0.2153396606 . . . . . . . 88 ILE CB . 53608 1 172 . 1 . 1 88 88 ILE N N 15 122.7756468 0.07589512841 . . . . . . . 88 ILE N . 53608 1 173 . 1 . 1 89 89 ALA H H 1 8.332431112 0.008766197516 . . . . . . . 89 ALA H . 53608 1 174 . 1 . 1 89 89 ALA C C 13 177.5831528 0.03073883057 . . . . . . . 89 ALA C . 53608 1 175 . 1 . 1 89 89 ALA CA C 13 52.53132915 0.05558877637 . . . . . . . 89 ALA CA . 53608 1 176 . 1 . 1 89 89 ALA CB C 13 19.14987183 0 . . . . . . . 89 ALA CB . 53608 1 177 . 1 . 1 89 89 ALA N N 15 128.1621399 0.05217572496 . . . . . . . 89 ALA N . 53608 1 178 . 1 . 1 90 90 ALA H H 1 8.210830424 0.02596367177 . . . . . . . 90 ALA H . 53608 1 179 . 1 . 1 90 90 ALA C C 13 177.726387 0.00904083252 . . . . . . . 90 ALA C . 53608 1 180 . 1 . 1 90 90 ALA CA C 13 52.53281441 0.0965316973 . . . . . . . 90 ALA CA . 53608 1 181 . 1 . 1 90 90 ALA CB C 13 19.20715904 0.1767597198 . . . . . . . 90 ALA CB . 53608 1 182 . 1 . 1 90 90 ALA N N 15 123.4118258 0.1343119534 . . . . . . . 90 ALA N . 53608 1 183 . 1 . 1 91 91 ALA H H 1 8.271161397 0.01129701961 . . . . . . . 91 ALA H . 53608 1 184 . 1 . 1 91 91 ALA C C 13 178.0913315 0.00904083252 . . . . . . . 91 ALA C . 53608 1 185 . 1 . 1 91 91 ALA CA C 13 52.59648438 0.09925772035 . . . . . . . 91 ALA CA . 53608 1 186 . 1 . 1 91 91 ALA CB C 13 19.30100965 0.2196026169 . . . . . . . 91 ALA CB . 53608 1 187 . 1 . 1 91 91 ALA N N 15 123.4498472 0.07159951377 . . . . . . . 91 ALA N . 53608 1 188 . 1 . 1 92 92 THR H H 1 8.078448227 0.005567936696 . . . . . . . 92 THR H . 53608 1 189 . 1 . 1 92 92 THR C C 13 175.1063232 0.01750183105 . . . . . . . 92 THR C . 53608 1 190 . 1 . 1 92 92 THR CA C 13 61.9682951 0.01586333072 . . . . . . . 92 THR CA . 53608 1 191 . 1 . 1 92 92 THR CB C 13 69.81910706 0 . . . . . . . 92 THR CB . 53608 1 192 . 1 . 1 92 92 THR N N 15 112.653165 0.04074729092 . . . . . . . 92 THR N . 53608 1 193 . 1 . 1 93 93 GLY H H 1 8.290173803 0.01098652374 . . . . . . . 93 GLY H . 53608 1 194 . 1 . 1 93 93 GLY C C 13 173.5832748 0.06639862061 . . . . . . . 93 GLY C . 53608 1 195 . 1 . 1 93 93 GLY CA C 13 45.14146614 0.07534380781 . . . . . . . 93 GLY CA . 53608 1 196 . 1 . 1 93 93 GLY N N 15 110.6729339 0.07976866999 . . . . . . . 93 GLY N . 53608 1 197 . 1 . 1 94 94 PHE H H 1 8.08132863 0.005010564595 . . . . . . . 94 PHE H . 53608 1 198 . 1 . 1 94 94 PHE C C 13 175.4535751 0.02350616455 . . . . . . . 94 PHE C . 53608 1 199 . 1 . 1 94 94 PHE CA C 13 57.76350307 0.0934935368 . . . . . . . 94 PHE CA . 53608 1 200 . 1 . 1 94 94 PHE CB C 13 39.73107529 0 . . . . . . . 94 PHE CB . 53608 1 201 . 1 . 1 94 94 PHE N N 15 120.3209736 0.03587569579 . . . . . . . 94 PHE N . 53608 1 202 . 1 . 1 95 95 VAL H H 1 8.045936312 0.01073127754 . . . . . . . 95 VAL H . 53608 1 203 . 1 . 1 95 95 VAL C C 13 175.3590012 0.01313018799 . . . . . . . 95 VAL C . 53608 1 204 . 1 . 1 95 95 VAL CA C 13 61.87106943 0.09124676862 . . . . . . . 95 VAL CA . 53608 1 205 . 1 . 1 95 95 VAL CB C 13 32.95693588 0.1672706604 . . . . . . . 95 VAL CB . 53608 1 206 . 1 . 1 95 95 VAL N N 15 123.7606267 0.04826412397 . . . . . . . 95 VAL N . 53608 1 207 . 1 . 1 96 96 LYS H H 1 8.381509577 0.01408680105 . . . . . . . 96 LYS H . 53608 1 208 . 1 . 1 96 96 LYS C C 13 175.345871 . . . . . . . . 96 LYS C . 53608 1 209 . 1 . 1 96 96 LYS CA C 13 56.3194809 0.04662322998 . . . . . . . 96 LYS CA . 53608 1 210 . 1 . 1 96 96 LYS N N 15 126.5785525 0.05253551931 . . . . . . . 96 LYS N . 53608 1 211 . 1 . 1 99 99 GLN H H 1 8.341630676 0.01821698578 . . . . . . . 99 GLN H . 53608 1 212 . 1 . 1 99 99 GLN C C 13 176.1633606 . . . . . . . . 99 GLN C . 53608 1 213 . 1 . 1 99 99 GLN CA C 13 55.92257309 0.1702158473 . . . . . . . 99 GLN CA . 53608 1 214 . 1 . 1 99 99 GLN CB C 13 30.0201416 0.000000337 . . . . . . . 99 GLN CB . 53608 1 215 . 1 . 1 99 99 GLN N N 15 120.1648358 0.09889432649 . . . . . . . 99 GLN N . 53608 1 216 . 1 . 1 101 101 GLY H H 1 8.478437434 0.009058540763 . . . . . . . 101 GLY H . 53608 1 217 . 1 . 1 101 101 GLY C C 13 174.0895307 0.0396353851 . . . . . . . 101 GLY C . 53608 1 218 . 1 . 1 101 101 GLY CA C 13 45.26562746 0.1149716664 . . . . . . . 101 GLY CA . 53608 1 219 . 1 . 1 101 101 GLY N N 15 109.8881211 0.08840561491 . . . . . . . 101 GLY N . 53608 1 220 . 1 . 1 102 102 LYS H H 1 8.1943016 0.01658501182 . . . . . . . 102 LYS H . 53608 1 221 . 1 . 1 102 102 LYS C C 13 176.4537342 0.01499100385 . . . . . . . 102 LYS C . 53608 1 222 . 1 . 1 102 102 LYS CA C 13 56.19014454 0.05764086208 . . . . . . . 102 LYS CA . 53608 1 223 . 1 . 1 102 102 LYS CB C 13 33.09223805 0.1212086007 . . . . . . . 102 LYS CB . 53608 1 224 . 1 . 1 102 102 LYS N N 15 120.8095706 0.07305352867 . . . . . . . 102 LYS N . 53608 1 225 . 1 . 1 103 103 ASN H H 1 8.600350454 0.01329709174 . . . . . . . 103 ASN H . 53608 1 226 . 1 . 1 103 103 ASN C C 13 175.2268829 0.04617638503 . . . . . . . 103 ASN C . 53608 1 227 . 1 . 1 103 103 ASN CA C 13 53.22341919 0.1532006021 . . . . . . . 103 ASN CA . 53608 1 228 . 1 . 1 103 103 ASN CB C 13 38.83514722 0.03551131424 . . . . . . . 103 ASN CB . 53608 1 229 . 1 . 1 103 103 ASN N N 15 120.058768 0.07762956851 . . . . . . . 103 ASN N . 53608 1 230 . 1 . 1 104 104 GLU H H 1 8.469161104 0.01369189395 . . . . . . . 104 GLU H . 53608 1 231 . 1 . 1 104 104 GLU C C 13 176.508728 0.009908638331 . . . . . . . 104 GLU C . 53608 1 232 . 1 . 1 104 104 GLU CA C 13 56.45909347 0.1384186234 . . . . . . . 104 GLU CA . 53608 1 233 . 1 . 1 104 104 GLU CB C 13 30.21576806 0.05437144411 . . . . . . . 104 GLU CB . 53608 1 234 . 1 . 1 104 104 GLU N N 15 121.6464907 0.1320931985 . . . . . . . 104 GLU N . 53608 1 235 . 1 . 1 105 105 GLU H H 1 8.458272587 0.008115101962 . . . . . . . 105 GLU H . 53608 1 236 . 1 . 1 105 105 GLU C C 13 176.5395851 . . . . . . . . 105 GLU C . 53608 1 237 . 1 . 1 105 105 GLU CA C 13 56.81563084 0.2544189876 . . . . . . . 105 GLU CA . 53608 1 238 . 1 . 1 105 105 GLU CB C 13 30.87257195 0 . . . . . . . 105 GLU CB . 53608 1 239 . 1 . 1 105 105 GLU N N 15 122.1556715 0.07903225014 . . . . . . . 105 GLU N . 53608 1 240 . 1 . 1 107 107 ALA H H 1 8.144970696 0.02352719574 . . . . . . . 107 ALA H . 53608 1 241 . 1 . 1 107 107 ALA C C 13 173.3672843 . . . . . . . . 107 ALA C . 53608 1 242 . 1 . 1 107 107 ALA CA C 13 50.45213547 0.04021390529 . . . . . . . 107 ALA CA . 53608 1 243 . 1 . 1 107 107 ALA CB C 13 18.09936714 0.05554771423 . . . . . . . 107 ALA CB . 53608 1 244 . 1 . 1 107 107 ALA N N 15 125.0560095 0.02623213413 . . . . . . . 107 ALA N . 53608 1 245 . 1 . 1 109 109 GLN H H 1 8.586911134 0.006891283821 . . . . . . . 109 GLN H . 53608 1 246 . 1 . 1 109 109 GLN C C 13 175.9688052 0.01898149125 . . . . . . . 109 GLN C . 53608 1 247 . 1 . 1 109 109 GLN CA C 13 55.76773063 0.1772791986 . . . . . . . 109 GLN CA . 53608 1 248 . 1 . 1 109 109 GLN CB C 13 29.99609312 0.2298249693 . . . . . . . 109 GLN CB . 53608 1 249 . 1 . 1 109 109 GLN N N 15 121.2917232 0.02934207791 . . . . . . . 109 GLN N . 53608 1 250 . 1 . 1 110 110 GLU H H 1 8.516944945 0.008886974106 . . . . . . . 110 GLU H . 53608 1 251 . 1 . 1 110 110 GLU C C 13 175.9956491 . . . . . . . . 110 GLU C . 53608 1 252 . 1 . 1 110 110 GLU CA C 13 56.6787384 0.1164232727 . . . . . . . 110 GLU CA . 53608 1 253 . 1 . 1 110 110 GLU CB C 13 30.25047493 0 . . . . . . . 110 GLU CB . 53608 1 254 . 1 . 1 110 110 GLU N N 15 122.741447 0.07486677625 . . . . . . . 110 GLU N . 53608 1 255 . 1 . 1 112 112 ILE H H 1 8.010324748 0.01668295806 . . . . . . . 112 ILE H . 53608 1 256 . 1 . 1 112 112 ILE C C 13 176.2645183 0.03551602018 . . . . . . . 112 ILE C . 53608 1 257 . 1 . 1 112 112 ILE CA C 13 60.9661734 0.1588556584 . . . . . . . 112 ILE CA . 53608 1 258 . 1 . 1 112 112 ILE CB C 13 38.68603965 0.2451310928 . . . . . . . 112 ILE CB . 53608 1 259 . 1 . 1 112 112 ILE N N 15 120.32589 0.04728504495 . . . . . . . 112 ILE N . 53608 1 260 . 1 . 1 113 113 LEU H H 1 8.404820976 0.005937604856 . . . . . . . 113 LEU H . 53608 1 261 . 1 . 1 113 113 LEU C C 13 177.1087359 0.01267653978 . . . . . . . 113 LEU C . 53608 1 262 . 1 . 1 113 113 LEU CA C 13 54.91196935 0.1592152173 . . . . . . . 113 LEU CA . 53608 1 263 . 1 . 1 113 113 LEU CB C 13 42.27552442 0.09135992329 . . . . . . . 113 LEU CB . 53608 1 264 . 1 . 1 113 113 LEU N N 15 127.2524063 0.06127877817 . . . . . . . 113 LEU N . 53608 1 265 . 1 . 1 114 114 GLU H H 1 8.412716684 0.0100223373 . . . . . . . 114 GLU H . 53608 1 266 . 1 . 1 114 114 GLU C C 13 175.8516134 0.00848781307 . . . . . . . 114 GLU C . 53608 1 267 . 1 . 1 114 114 GLU CA C 13 56.4078629 0.08010574597 . . . . . . . 114 GLU CA . 53608 1 268 . 1 . 1 114 114 GLU CB C 13 30.44128121 0.1565035211 . . . . . . . 114 GLU CB . 53608 1 269 . 1 . 1 114 114 GLU N N 15 122.4526507 0.04521963251 . . . . . . . 114 GLU N . 53608 1 270 . 1 . 1 115 115 ASP H H 1 8.355901306 0.009527579466 . . . . . . . 115 ASP H . 53608 1 271 . 1 . 1 115 115 ASP C C 13 175.7654826 0.01560894495 . . . . . . . 115 ASP C . 53608 1 272 . 1 . 1 115 115 ASP CA C 13 54.26070475 0.3598461616 . . . . . . . 115 ASP CA . 53608 1 273 . 1 . 1 115 115 ASP CB C 13 41.06500353 0.09792887096 . . . . . . . 115 ASP CB . 53608 1 274 . 1 . 1 115 115 ASP N N 15 121.6171953 0.1692326539 . . . . . . . 115 ASP N . 53608 1 275 . 1 . 1 116 116 MET H H 1 8.250024993 0.01589446767 . . . . . . . 116 MET H . 53608 1 276 . 1 . 1 116 116 MET C C 13 175.774619 . . . . . . . . 116 MET C . 53608 1 277 . 1 . 1 116 116 MET CA C 13 53.26416931 0.1712399943 . . . . . . . 116 MET CA . 53608 1 278 . 1 . 1 116 116 MET CB C 13 29.79915047 0 . . . . . . . 116 MET CB . 53608 1 279 . 1 . 1 116 116 MET N N 15 122.0229185 0.2145143636 . . . . . . . 116 MET N . 53608 1 280 . 1 . 1 118 118 VAL H H 1 8.292050668 0.006124885722 . . . . . . . 118 VAL H . 53608 1 281 . 1 . 1 118 118 VAL C C 13 175.757602 0 . . . . . . . 118 VAL C . 53608 1 282 . 1 . 1 118 118 VAL CA C 13 61.84511698 0.09251282552 . . . . . . . 118 VAL CA . 53608 1 283 . 1 . 1 118 118 VAL CB C 13 32.93564675 0.1906795151 . . . . . . . 118 VAL CB . 53608 1 284 . 1 . 1 118 118 VAL N N 15 120.9976578 0.04211427038 . . . . . . . 118 VAL N . 53608 1 285 . 1 . 1 119 119 ASP H H 1 8.515114603 0.0047056248 . . . . . . . 119 ASP H . 53608 1 286 . 1 . 1 119 119 ASP C C 13 175.757602 . . . . . . . . 119 ASP C . 53608 1 287 . 1 . 1 119 119 ASP CA C 13 52.18685226 0.06556666131 . . . . . . . 119 ASP CA . 53608 1 288 . 1 . 1 119 119 ASP CB C 13 41.17004776 0 . . . . . . . 119 ASP CB . 53608 1 289 . 1 . 1 119 119 ASP N N 15 126.163094 0.04413573579 . . . . . . . 119 ASP N . 53608 1 290 . 1 . 1 121 121 ASP H H 1 8.375261938 0.009434530207 . . . . . . . 121 ASP H . 53608 1 291 . 1 . 1 121 121 ASP C C 13 176.1245968 0 . . . . . . . 121 ASP C . 53608 1 292 . 1 . 1 121 121 ASP CA C 13 54.50354701 0.091487091 . . . . . . . 121 ASP CA . 53608 1 293 . 1 . 1 121 121 ASP CB C 13 40.7584844 0.08392723242 . . . . . . . 121 ASP CB . 53608 1 294 . 1 . 1 121 121 ASP N N 15 119.4230869 0.054568775 . . . . . . . 121 ASP N . 53608 1 295 . 1 . 1 122 122 ASN H H 1 8.11966957 0.01220475821 . . . . . . . 122 ASN H . 53608 1 296 . 1 . 1 122 122 ASN C C 13 175.3567708 0.01919680318 . . . . . . . 122 ASN C . 53608 1 297 . 1 . 1 122 122 ASN CA C 13 53.4395349 0.1017286299 . . . . . . . 122 ASN CA . 53608 1 298 . 1 . 1 122 122 ASN CB C 13 39.27975191 0.08790477348 . . . . . . . 122 ASN CB . 53608 1 299 . 1 . 1 122 122 ASN N N 15 119.1687732 0.04323958757 . . . . . . . 122 ASN N . 53608 1 300 . 1 . 1 123 123 GLU H H 1 8.363166908 0.01054547748 . . . . . . . 123 GLU H . 53608 1 301 . 1 . 1 123 123 GLU C C 13 176.0361008 0.01061837327 . . . . . . . 123 GLU C . 53608 1 302 . 1 . 1 123 123 GLU CA C 13 56.79152353 0.07677605224 . . . . . . . 123 GLU CA . 53608 1 303 . 1 . 1 123 123 GLU CB C 13 30.1758717 0.1923285738 . . . . . . . 123 GLU CB . 53608 1 304 . 1 . 1 123 123 GLU N N 15 121.7371105 0.08726981934 . . . . . . . 123 GLU N . 53608 1 305 . 1 . 1 124 124 ALA H H 1 8.21482578 0.009190457373 . . . . . . . 124 ALA H . 53608 1 306 . 1 . 1 124 124 ALA C C 13 177.1622976 0.009854998879 . . . . . . . 124 ALA C . 53608 1 307 . 1 . 1 124 124 ALA CA C 13 52.28399091 0.08985670209 . . . . . . . 124 ALA CA . 53608 1 308 . 1 . 1 124 124 ALA CB C 13 19.13621721 0.0665781133 . . . . . . . 124 ALA CB . 53608 1 309 . 1 . 1 124 124 ALA N N 15 124.5267558 0.04576698058 . . . . . . . 124 ALA N . 53608 1 310 . 1 . 1 125 125 TYR H H 1 8.022260248 0.00408641277 . . . . . . . 125 TYR H . 53608 1 311 . 1 . 1 125 125 TYR C C 13 175.2854309 0 . . . . . . . 125 TYR C . 53608 1 312 . 1 . 1 125 125 TYR CA C 13 57.69034607 0.1079669858 . . . . . . . 125 TYR CA . 53608 1 313 . 1 . 1 125 125 TYR CB C 13 38.95906914 0.08271144923 . . . . . . . 125 TYR CB . 53608 1 314 . 1 . 1 125 125 TYR N N 15 120.1292793 0.08019483521 . . . . . . . 125 TYR N . 53608 1 315 . 1 . 1 126 126 GLU H H 1 8.132757206 0.009589968758 . . . . . . . 126 GLU H . 53608 1 316 . 1 . 1 126 126 GLU C C 13 175.3641307 0.01500925288 . . . . . . . 126 GLU C . 53608 1 317 . 1 . 1 126 126 GLU CA C 13 55.61182283 0.06739173673 . . . . . . . 126 GLU CA . 53608 1 318 . 1 . 1 126 126 GLU CB C 13 30.73618297 0.067262416 . . . . . . . 126 GLU CB . 53608 1 319 . 1 . 1 126 126 GLU N N 15 123.9387183 0.07548106465 . . . . . . . 126 GLU N . 53608 1 320 . 1 . 1 127 127 MET H H 1 8.412185047 0.004692571999 . . . . . . . 127 MET H . 53608 1 321 . 1 . 1 127 127 MET C C 13 175.3547163 . . . . . . . . 127 MET C . 53608 1 322 . 1 . 1 127 127 MET CA C 13 53.16853405 0.09994779503 . . . . . . . 127 MET CA . 53608 1 323 . 1 . 1 127 127 MET CB C 13 32.33535385 0 . . . . . . . 127 MET CB . 53608 1 324 . 1 . 1 127 127 MET N N 15 123.9856126 0.05841412695 . . . . . . . 127 MET N . 53608 1 325 . 1 . 1 129 129 SER H H 1 8.482420231 0.004272607045 . . . . . . . 129 SER H . 53608 1 326 . 1 . 1 129 129 SER C C 13 174.7621663 0.01440492359 . . . . . . . 129 SER C . 53608 1 327 . 1 . 1 129 129 SER CA C 13 58.25783553 0.07347226804 . . . . . . . 129 SER CA . 53608 1 328 . 1 . 1 129 129 SER CB C 13 63.99372101 0.1963960441 . . . . . . . 129 SER CB . 53608 1 329 . 1 . 1 129 129 SER N N 15 116.8987071 0.03087234096 . . . . . . . 129 SER N . 53608 1 330 . 1 . 1 130 130 GLU H H 1 8.565925895 0.003490406454 . . . . . . . 130 GLU H . 53608 1 331 . 1 . 1 130 130 GLU C C 13 176.4984283 0.01271087968 . . . . . . . 130 GLU C . 53608 1 332 . 1 . 1 130 130 GLU CA C 13 56.4705217 0.1483993702 . . . . . . . 130 GLU CA . 53608 1 333 . 1 . 1 130 130 GLU CB C 13 30.1891525 0.211090322 . . . . . . . 130 GLU CB . 53608 1 334 . 1 . 1 130 130 GLU N N 15 123.23783 0.02823134961 . . . . . . . 130 GLU N . 53608 1 335 . 1 . 1 131 131 GLU H H 1 8.469465002 0.01448280752 . . . . . . . 131 GLU H . 53608 1 336 . 1 . 1 131 131 GLU C C 13 176.9681424 0.007982388704 . . . . . . . 131 GLU C . 53608 1 337 . 1 . 1 131 131 GLU CA C 13 56.87435901 0.2282290626 . . . . . . . 131 GLU CA . 53608 1 338 . 1 . 1 131 131 GLU CB C 13 30.34083521 0.2318956535 . . . . . . . 131 GLU CB . 53608 1 339 . 1 . 1 131 131 GLU N N 15 122.2433711 0.1184297204 . . . . . . . 131 GLU N . 53608 1 340 . 1 . 1 132 132 GLY H H 1 8.409311249 0.004143732465 . . . . . . . 132 GLY H . 53608 1 341 . 1 . 1 132 132 GLY C C 13 173.7499363 0.0384071774 . . . . . . . 132 GLY C . 53608 1 342 . 1 . 1 132 132 GLY CA C 13 45.11979293 0.06301934796 . . . . . . . 132 GLY CA . 53608 1 343 . 1 . 1 132 132 GLY N N 15 110.0858439 0.03037454111 . . . . . . . 132 GLY N . 53608 1 344 . 1 . 1 133 133 TYR H H 1 8.035692165 0.019560337 . . . . . . . 133 TYR H . 53608 1 345 . 1 . 1 133 133 TYR C C 13 175.6897395 0.01653673069 . . . . . . . 133 TYR C . 53608 1 346 . 1 . 1 133 133 TYR CA C 13 58.01527306 0.1566206275 . . . . . . . 133 TYR CA . 53608 1 347 . 1 . 1 133 133 TYR CB C 13 38.86507038 0.1188011461 . . . . . . . 133 TYR CB . 53608 1 348 . 1 . 1 133 133 TYR N N 15 120.3166286 0.04930255436 . . . . . . . 133 TYR N . 53608 1 349 . 1 . 1 134 134 GLN H H 1 8.210009144 0.01088202348 . . . . . . . 134 GLN H . 53608 1 350 . 1 . 1 134 134 GLN C C 13 174.785264 0.02329540813 . . . . . . . 134 GLN C . 53608 1 351 . 1 . 1 134 134 GLN CA C 13 55.3352374 0.05139488777 . . . . . . . 134 GLN CA . 53608 1 352 . 1 . 1 134 134 GLN CB C 13 29.88607342 0.08117486629 . . . . . . . 134 GLN CB . 53608 1 353 . 1 . 1 134 134 GLN N N 15 122.8317043 0.05437903376 . . . . . . . 134 GLN N . 53608 1 354 . 1 . 1 135 135 ASP H H 1 8.2243485 0.007262904324 . . . . . . . 135 ASP H . 53608 1 355 . 1 . 1 135 135 ASP C C 13 175.4773741 0.0000033 . . . . . . . 135 ASP C . 53608 1 356 . 1 . 1 135 135 ASP CA C 13 54.13688381 0.09303406596 . . . . . . . 135 ASP CA . 53608 1 357 . 1 . 1 135 135 ASP CB C 13 41.22181 0.06419665735 . . . . . . . 135 ASP CB . 53608 1 358 . 1 . 1 135 135 ASP N N 15 121.7667978 0.03428821316 . . . . . . . 135 ASP N . 53608 1 359 . 1 . 1 136 136 TYR H H 1 8.024391769 0.004336633543 . . . . . . . 136 TYR H . 53608 1 360 . 1 . 1 136 136 TYR C C 13 175.0467506 0.0000019 . . . . . . . 136 TYR C . 53608 1 361 . 1 . 1 136 136 TYR CA C 13 57.52998167 0.151504245 . . . . . . . 136 TYR CA . 53608 1 362 . 1 . 1 136 136 TYR CB C 13 39.06598217 0.03569501724 . . . . . . . 136 TYR CB . 53608 1 363 . 1 . 1 136 136 TYR N N 15 120.5216427 0.02140073802 . . . . . . . 136 TYR N . 53608 1 364 . 1 . 1 137 137 GLU H H 1 8.246988802 0.007007952464 . . . . . . . 137 GLU H . 53608 1 365 . 1 . 1 137 137 GLU C C 13 175.0467506 . . . . . . . . 137 GLU C . 53608 1 366 . 1 . 1 137 137 GLU CA C 13 53.57972158 0.04973366686 . . . . . . . 137 GLU CA . 53608 1 367 . 1 . 1 137 137 GLU CB C 13 30.27058792 0.000000337 . . . . . . . 137 GLU CB . 53608 1 368 . 1 . 1 137 137 GLU N N 15 125.4642903 0.04040711907 . . . . . . . 137 GLU N . 53608 1 369 . 1 . 1 139 139 GLU H H 1 8.507811181 0.007964381541 . . . . . . . 139 GLU H . 53608 1 370 . 1 . 1 139 139 GLU C C 13 175.3742725 0.0000019 . . . . . . . 139 GLU C . 53608 1 371 . 1 . 1 139 139 GLU CA C 13 56.51102358 0.04742104704 . . . . . . . 139 GLU CA . 53608 1 372 . 1 . 1 139 139 GLU CB C 13 30.18728964 0.09433779341 . . . . . . . 139 GLU CB . 53608 1 373 . 1 . 1 139 139 GLU N N 15 121.6227774 0.0751599745 . . . . . . . 139 GLU N . 53608 1 374 . 1 . 1 140 140 ALA H H 1 7.982541609 0.003442643803 . . . . . . . 140 ALA H . 53608 1 375 . 1 . 1 140 140 ALA C C 13 175.3742725 . . . . . . . . 140 ALA C . 53608 1 376 . 1 . 1 140 140 ALA CA C 13 53.79964751 0.05026153543 . . . . . . . 140 ALA CA . 53608 1 377 . 1 . 1 140 140 ALA CB C 13 20.43322372 0 . . . . . . . 140 ALA CB . 53608 1 378 . 1 . 1 140 140 ALA N N 15 131.0013613 0.01605185866 . . . . . . . 140 ALA N . 53608 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 53608 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name ASPA35% _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 53608 2 2 '3D HNCO' . . . 53608 2 3 '3D HNCA' . . . 53608 2 4 '3D HN(CA)CO' . . . 53608 2 5 '3D CBCA(CO)NH' . . . 53608 2 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 . . 53608 2 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 50 50 HIS H H 1 8.563585281 0.0108287784 . . . . . . . 50 HIS H . 53608 2 2 . 1 . 1 50 50 HIS C C 13 175.1221313 . . . . . . . . 50 HIS C . 53608 2 3 . 1 . 1 50 50 HIS CA C 13 56.66863403 0.09728407335 . . . . . . . 50 HIS CA . 53608 2 4 . 1 . 1 50 50 HIS CB C 13 30.24257469 0.05068397522 . . . . . . . 50 HIS CB . 53608 2 5 . 1 . 1 50 50 HIS N N 15 125.3 0.00000135 . . . . . . . 50 HIS N . 53608 2 6 . 1 . 1 51 51 GLY H H 1 8.467178631 0.01259292416 . . . . . . . 51 GLY H . 53608 2 7 . 1 . 1 51 51 GLY C C 13 173.7247031 . . . . . . . . 51 GLY C . 53608 2 8 . 1 . 1 51 51 GLY CA C 13 45.22678057 0.1152103015 . . . . . . . 51 GLY CA . 53608 2 9 . 1 . 1 51 51 GLY N N 15 110.7345984 0.1308032227 . . . . . . . 51 GLY N . 53608 2 10 . 1 . 1 52 52 VAL H H 1 7.924046199 0.00564716807 . . . . . . . 52 VAL H . 53608 2 11 . 1 . 1 52 52 VAL C C 13 175.8647003 . . . . . . . . 52 VAL C . 53608 2 12 . 1 . 1 52 52 VAL CA C 13 62.17281647 0.0677897924 . . . . . . . 52 VAL CA . 53608 2 13 . 1 . 1 52 52 VAL CB C 13 32.91016388 0.07471847534 . . . . . . . 52 VAL CB . 53608 2 14 . 1 . 1 52 52 VAL N N 15 119.5630348 0.0002373442286 . . . . . . . 52 VAL N . 53608 2 15 . 1 . 1 53 53 ALA H H 1 8.420241462 0.01725059344 . . . . . . . 53 ALA H . 53608 2 16 . 1 . 1 53 53 ALA C C 13 177.7991943 . . . . . . . . 53 ALA C . 53608 2 17 . 1 . 1 53 53 ALA CA C 13 52.35773163 0.1146572464 . . . . . . . 53 ALA CA . 53608 2 18 . 1 . 1 53 53 ALA CB C 13 19.08607674 0.0371799469 . . . . . . . 53 ALA CB . 53608 2 19 . 1 . 1 53 53 ALA N N 15 128.310222 0.06312562346 . . . . . . . 53 ALA N . 53608 2 20 . 1 . 1 54 54 THR H H 1 8.223499722 0.004745006498 . . . . . . . 54 THR H . 53608 2 21 . 1 . 1 54 54 THR C C 13 174.101593 . . . . . . . . 54 THR C . 53608 2 22 . 1 . 1 54 54 THR CA C 13 61.88586426 0.09574483515 . . . . . . . 54 THR CA . 53608 2 23 . 1 . 1 54 54 THR CB C 13 70.14709473 0 . . . . . . . 54 THR CB . 53608 2 24 . 1 . 1 54 54 THR N N 15 114.9620233 0.0000436 . . . . . . . 54 THR N . 53608 2 25 . 1 . 1 55 55 VAL H H 1 8.245549917 0.009064484591 . . . . . . . 55 VAL H . 53608 2 26 . 1 . 1 55 55 VAL C C 13 177.5076752 . . . . . . . . 55 VAL C . 53608 2 27 . 1 . 1 55 55 VAL CA C 13 62.12744904 . . . . . . . . 55 VAL CA . 53608 2 28 . 1 . 1 55 55 VAL CB C 13 29.70769119 . . . . . . . . 55 VAL CB . 53608 2 29 . 1 . 1 55 55 VAL N N 15 123.2747229 0.1976981107 . . . . . . . 55 VAL N . 53608 2 30 . 1 . 1 65 65 ASN H H 1 8.398287228 0.02287605348 . . . . . . . 65 ASN H . 53608 2 31 . 1 . 1 65 65 ASN C C 13 174.7737122 . . . . . . . . 65 ASN C . 53608 2 32 . 1 . 1 65 65 ASN CA C 13 52.95070267 0.2593493723 . . . . . . . 65 ASN CA . 53608 2 33 . 1 . 1 65 65 ASN CB C 13 38.84056091 . . . . . . . . 65 ASN CB . 53608 2 34 . 1 . 1 65 65 ASN N N 15 123.746125 0.0000013 . . . . . . . 65 ASN N . 53608 2 35 . 1 . 1 66 66 VAL H H 1 8.229665226 0.01190280504 . . . . . . . 66 VAL H . 53608 2 36 . 1 . 1 66 66 VAL C C 13 176.8365631 . . . . . . . . 66 VAL C . 53608 2 37 . 1 . 1 66 66 VAL CA C 13 62.53942108 0.1078739316 . . . . . . . 66 VAL CA . 53608 2 38 . 1 . 1 66 66 VAL CB C 13 32.82143974 0.2123165131 . . . . . . . 66 VAL CB . 53608 2 39 . 1 . 1 66 66 VAL N N 15 121.2 0.0000023 . . . . . . . 66 VAL N . 53608 2 40 . 1 . 1 67 67 GLY H H 1 8.546427318 0.007426317352 . . . . . . . 67 GLY H . 53608 2 41 . 1 . 1 67 67 GLY C C 13 174.5990448 . . . . . . . . 67 GLY C . 53608 2 42 . 1 . 1 67 67 GLY CA C 13 45.24020386 0.128739142 . . . . . . . 67 GLY CA . 53608 2 43 . 1 . 1 67 67 GLY N N 15 112.6 0.0000023 . . . . . . . 67 GLY N . 53608 2 44 . 1 . 1 68 68 GLY H H 1 8.225402968 0.01505853302 . . . . . . . 68 GLY H . 53608 2 45 . 1 . 1 68 68 GLY C C 13 173.6817017 . . . . . . . . 68 GLY C . 53608 2 46 . 1 . 1 68 68 GLY CA C 13 44.9834259 0.1008279712 . . . . . . . 68 GLY CA . 53608 2 47 . 1 . 1 68 68 GLY N N 15 108.7 0.0000019 . . . . . . . 68 GLY N . 53608 2 48 . 1 . 1 69 69 ALA H H 1 8.152261893 0.01463682664 . . . . . . . 69 ALA H . 53608 2 49 . 1 . 1 69 69 ALA C C 13 177.6108704 . . . . . . . . 69 ALA C . 53608 2 50 . 1 . 1 69 69 ALA CA C 13 52.2533226 0.0399059484 . . . . . . . 69 ALA CA . 53608 2 51 . 1 . 1 69 69 ALA CB C 13 19.19177246 . . . . . . . . 69 ALA CB . 53608 2 52 . 1 . 1 69 69 ALA N N 15 123.6345886 0.04891569983 . . . . . . . 69 ALA N . 53608 2 53 . 1 . 1 70 70 VAL H H 1 8.210016251 0.004282975386 . . . . . . . 70 VAL H . 53608 2 54 . 1 . 1 70 70 VAL C C 13 176.3222504 . . . . . . . . 70 VAL C . 53608 2 55 . 1 . 1 70 70 VAL CA C 13 62.39010162 0.05947502037 . . . . . . . 70 VAL CA . 53608 2 56 . 1 . 1 70 70 VAL CB C 13 32.731884 0.2046852112 . . . . . . . 70 VAL CB . 53608 2 57 . 1 . 1 70 70 VAL N N 15 120.5 0 . . . . . . . 70 VAL N . 53608 2 58 . 1 . 1 71 71 VAL H H 1 8.371560733 0.007836758114 . . . . . . . 71 VAL H . 53608 2 59 . 1 . 1 71 71 VAL C C 13 176.3387299 . . . . . . . . 71 VAL C . 53608 2 60 . 1 . 1 71 71 VAL CA C 13 62.18355789 0.07834846777 . . . . . . . 71 VAL CA . 53608 2 61 . 1 . 1 71 71 VAL CB C 13 32.71709633 0.03788948059 . . . . . . . 71 VAL CB . 53608 2 62 . 1 . 1 71 71 VAL N N 15 125.5 0 . . . . . . . 71 VAL N . 53608 2 63 . 1 . 1 72 72 THR H H 1 8.306484359 0.01587698828 . . . . . . . 72 THR H . 53608 2 64 . 1 . 1 72 72 THR C C 13 174.8664551 . . . . . . . . 72 THR C . 53608 2 65 . 1 . 1 72 72 THR CA C 13 61.8167429 0.04402612793 . . . . . . . 72 THR CA . 53608 2 66 . 1 . 1 72 72 THR CB C 13 70.0303421 . . . . . . . . 72 THR CB . 53608 2 67 . 1 . 1 72 72 THR N N 15 118.7632424 0.05811879105 . . . . . . . 72 THR N . 53608 2 68 . 1 . 1 73 73 GLY H H 1 8.417261941 0.01432115117 . . . . . . . 73 GLY H . 53608 2 69 . 1 . 1 73 73 GLY C C 13 173.6885071 . . . . . . . . 73 GLY C . 53608 2 70 . 1 . 1 73 73 GLY CA C 13 45.07693672 0.2986545428 . . . . . . . 73 GLY CA . 53608 2 71 . 1 . 1 73 73 GLY N N 15 111.4367817 0.1274649355 . . . . . . . 73 GLY N . 53608 2 72 . 1 . 1 74 74 VAL H H 1 7.838923772 0.01033303338 . . . . . . . 74 VAL H . 53608 2 73 . 1 . 1 74 74 VAL C C 13 173.6885071 . . . . . . . . 74 VAL C . 53608 2 74 . 1 . 1 74 74 VAL CA C 13 62.22775269 . . . . . . . . 74 VAL CA . 53608 2 75 . 1 . 1 74 74 VAL N N 15 119.3328328 0.00005966 . . . . . . . 74 VAL N . 53608 2 76 . 1 . 1 76 76 ALA H H 1 8.358490263 0.004062384921 . . . . . . . 76 ALA H . 53608 2 77 . 1 . 1 76 76 ALA C C 13 177.4750366 . . . . . . . . 76 ALA C . 53608 2 78 . 1 . 1 76 76 ALA CA C 13 52.21720695 0.05131410824 . . . . . . . 76 ALA CA . 53608 2 79 . 1 . 1 76 76 ALA CB C 13 19.20894241 . . . . . . . . 76 ALA CB . 53608 2 80 . 1 . 1 76 76 ALA N N 15 127.5026125 0.03513285016 . . . . . . . 76 ALA N . 53608 2 81 . 1 . 1 77 77 VAL H H 1 8.153513908 0.01212931855 . . . . . . . 77 VAL H . 53608 2 82 . 1 . 1 77 77 VAL C C 13 175.8782959 . . . . . . . . 77 VAL C . 53608 2 83 . 1 . 1 77 77 VAL CA C 13 61.96710682 0.06607755319 . . . . . . . 77 VAL CA . 53608 2 84 . 1 . 1 77 77 VAL CB C 13 32.88737869 . . . . . . . . 77 VAL CB . 53608 2 85 . 1 . 1 77 77 VAL N N 15 120.2 0 . . . . . . . 77 VAL N . 53608 2 86 . 1 . 1 78 78 ALA H H 1 8.493169679 0.007313099528 . . . . . . . 78 ALA H . 53608 2 87 . 1 . 1 78 78 ALA C C 13 177.6276398 . . . . . . . . 78 ALA C . 53608 2 88 . 1 . 1 78 78 ALA CA C 13 52.4541804 0.2475072696 . . . . . . . 78 ALA CA . 53608 2 89 . 1 . 1 78 78 ALA CB C 13 19.25655619 0.1442910576 . . . . . . . 78 ALA CB . 53608 2 90 . 1 . 1 78 78 ALA N N 15 128.3479818 0.004818046838 . . . . . . . 78 ALA N . 53608 2 91 . 1 . 1 79 79 GLN H H 1 8.374167789 0.008011852811 . . . . . . . 79 GLN H . 53608 2 92 . 1 . 1 79 79 GLN C C 13 177.6276398 . . . . . . . . 79 GLN C . 53608 2 93 . 1 . 1 79 79 GLN CA C 13 56.11985779 0.4088439941 . . . . . . . 79 GLN CA . 53608 2 94 . 1 . 1 79 79 GLN CB C 13 29.83540535 . . . . . . . . 79 GLN CB . 53608 2 95 . 1 . 1 79 79 GLN N N 15 120.5 0 . . . . . . . 79 GLN N . 53608 2 96 . 1 . 1 81 81 THR H H 1 8.276649611 0.006834579124 . . . . . . . 81 THR H . 53608 2 97 . 1 . 1 81 81 THR C C 13 176.7113495 . . . . . . . . 81 THR C . 53608 2 98 . 1 . 1 81 81 THR CA C 13 62.06259918 . . . . . . . . 81 THR CA . 53608 2 99 . 1 . 1 81 81 THR N N 15 116.8805275 0.002328198138 . . . . . . . 81 THR N . 53608 2 100 . 1 . 1 86 86 GLY H H 1 8.483969116 0.00701493318 . . . . . . . 86 GLY H . 53608 2 101 . 1 . 1 86 86 GLY C C 13 174.2184601 . . . . . . . . 86 GLY C . 53608 2 102 . 1 . 1 86 86 GLY CA C 13 45.2115434 0.08252522719 . . . . . . . 86 GLY CA . 53608 2 103 . 1 . 1 86 86 GLY N N 15 108.1 0 . . . . . . . 86 GLY N . 53608 2 104 . 1 . 1 87 87 SER H H 1 8.143655883 0.01452298537 . . . . . . . 87 SER H . 53608 2 105 . 1 . 1 87 87 SER C C 13 174.6099548 . . . . . . . . 87 SER C . 53608 2 106 . 1 . 1 87 87 SER CA C 13 58.36006775 0.0348516554 . . . . . . . 87 SER CA . 53608 2 107 . 1 . 1 87 87 SER CB C 13 63.94324493 0.277305603 . . . . . . . 87 SER CB . 53608 2 108 . 1 . 1 87 87 SER N N 15 115.7 0.0000013 . . . . . . . 87 SER N . 53608 2 109 . 1 . 1 88 88 ILE H H 1 8.171804973 0.009215899499 . . . . . . . 88 ILE H . 53608 2 110 . 1 . 1 88 88 ILE C C 13 176.2606049 . . . . . . . . 88 ILE C . 53608 2 111 . 1 . 1 88 88 ILE CA C 13 61.29160309 0.0385820768 . . . . . . . 88 ILE CA . 53608 2 112 . 1 . 1 88 88 ILE CB C 13 39.04089355 . . . . . . . . 88 ILE CB . 53608 2 113 . 1 . 1 88 88 ILE N N 15 122.7226257 0.007507212399 . . . . . . . 88 ILE N . 53608 2 114 . 1 . 1 89 89 ALA H H 1 8.324407033 0.003317158782 . . . . . . . 89 ALA H . 53608 2 115 . 1 . 1 89 89 ALA C C 13 177.5524139 . . . . . . . . 89 ALA C . 53608 2 116 . 1 . 1 89 89 ALA CA C 13 52.50142574 0.03563653367 . . . . . . . 89 ALA CA . 53608 2 117 . 1 . 1 89 89 ALA CB C 13 19.14987183 . . . . . . . . 89 ALA CB . 53608 2 118 . 1 . 1 89 89 ALA N N 15 128.1726467 0.02028352827 . . . . . . . 89 ALA N . 53608 2 119 . 1 . 1 90 90 ALA H H 1 8.207376268 0.02776031104 . . . . . . . 90 ALA H . 53608 2 120 . 1 . 1 90 90 ALA C C 13 177.7173462 . . . . . . . . 90 ALA C . 53608 2 121 . 1 . 1 90 90 ALA CA C 13 52.5375473 0.1168389321 . . . . . . . 90 ALA CA . 53608 2 122 . 1 . 1 90 90 ALA CB C 13 19.20715904 0.1767597198 . . . . . . . 90 ALA CB . 53608 2 123 . 1 . 1 90 90 ALA N N 15 123.4059097 0.1473401567 . . . . . . . 90 ALA N . 53608 2 124 . 1 . 1 91 91 ALA H H 1 8.263013946 0.003965753745 . . . . . . . 91 ALA H . 53608 2 125 . 1 . 1 91 91 ALA C C 13 178.0822906 . . . . . . . . 91 ALA C . 53608 2 126 . 1 . 1 91 91 ALA CA C 13 52.58665466 0.0957537095 . . . . . . . 91 ALA CA . 53608 2 127 . 1 . 1 91 91 ALA CB C 13 19.2136879 0.09426879883 . . . . . . . 91 ALA CB . 53608 2 128 . 1 . 1 91 91 ALA N N 15 123.4 0.0000019 . . . . . . . 91 ALA N . 53608 2 129 . 1 . 1 92 92 THR H H 1 8.074551446 0.004538829267 . . . . . . . 92 THR H . 53608 2 130 . 1 . 1 92 92 THR C C 13 175.0888214 . . . . . . . . 92 THR C . 53608 2 131 . 1 . 1 92 92 THR CA C 13 61.9682951 0.01586333072 . . . . . . . 92 THR CA . 53608 2 132 . 1 . 1 92 92 THR CB C 13 69.81910706 . . . . . . . . 92 THR CB . 53608 2 133 . 1 . 1 92 92 THR N N 15 112.6309084 0.009286812723 . . . . . . . 92 THR N . 53608 2 134 . 1 . 1 93 93 GLY H H 1 8.284477234 0.01031388874 . . . . . . . 93 GLY H . 53608 2 135 . 1 . 1 93 93 GLY C C 13 173.6496735 . . . . . . . . 93 GLY C . 53608 2 136 . 1 . 1 93 93 GLY CA C 13 45.11929035 0.08000308755 . . . . . . . 93 GLY CA . 53608 2 137 . 1 . 1 93 93 GLY N N 15 110.6159853 0.05609414075 . . . . . . . 93 GLY N . 53608 2 138 . 1 . 1 94 94 PHE H H 1 8.07883358 0.005217677313 . . . . . . . 94 PHE H . 53608 2 139 . 1 . 1 94 94 PHE C C 13 175.430069 . . . . . . . . 94 PHE C . 53608 2 140 . 1 . 1 94 94 PHE CA C 13 57.77525234 0.1098281554 . . . . . . . 94 PHE CA . 53608 2 141 . 1 . 1 94 94 PHE CB C 13 39.73107529 . . . . . . . . 94 PHE CB . 53608 2 142 . 1 . 1 94 94 PHE N N 15 120.342875 0 . . . . . . . 94 PHE N . 53608 2 143 . 1 . 1 95 95 VAL H H 1 8.037212781 0.007909473104 . . . . . . . 95 VAL H . 53608 2 144 . 1 . 1 95 95 VAL C C 13 175.345871 . . . . . . . . 95 VAL C . 53608 2 145 . 1 . 1 95 95 VAL CA C 13 61.85714245 0.1063340831 . . . . . . . 95 VAL CA . 53608 2 146 . 1 . 1 95 95 VAL CB C 13 32.78966522 . . . . . . . . 95 VAL CB . 53608 2 147 . 1 . 1 95 95 VAL N N 15 123.7220078 0.01433584086 . . . . . . . 95 VAL N . 53608 2 148 . 1 . 1 96 96 LYS H H 1 8.370132038 0.007018888734 . . . . . . . 96 LYS H . 53608 2 149 . 1 . 1 96 96 LYS C C 13 175.345871 . . . . . . . . 96 LYS C . 53608 2 150 . 1 . 1 96 96 LYS CA C 13 56.27285767 . . . . . . . . 96 LYS CA . 53608 2 151 . 1 . 1 96 96 LYS N N 15 126.6 0.0000019 . . . . . . . 96 LYS N . 53608 2 152 . 1 . 1 99 99 GLN H H 1 8.340594985 0.01893509663 . . . . . . . 99 GLN H . 53608 2 153 . 1 . 1 99 99 GLN C C 13 176.1633606 . . . . . . . . 99 GLN C . 53608 2 154 . 1 . 1 99 99 GLN CA C 13 55.90359688 0.1870632172 . . . . . . . 99 GLN CA . 53608 2 155 . 1 . 1 99 99 GLN CB C 13 30.0201416 . . . . . . . . 99 GLN CB . 53608 2 156 . 1 . 1 99 99 GLN N N 15 120.1 0 . . . . . . . 99 GLN N . 53608 2 157 . 1 . 1 101 101 GLY H H 1 8.480099077 0.01040405318 . . . . . . . 101 GLY H . 53608 2 158 . 1 . 1 101 101 GLY C C 13 174.0977131 0.04642833334 . . . . . . . 101 GLY C . 53608 2 159 . 1 . 1 101 101 GLY CA C 13 45.26464056 0.1042126377 . . . . . . . 101 GLY CA . 53608 2 160 . 1 . 1 101 101 GLY N N 15 109.8795372 0.06382857558 . . . . . . . 101 GLY N . 53608 2 161 . 1 . 1 102 102 LYS H H 1 8.18880341 0.01685942479 . . . . . . . 102 LYS H . 53608 2 162 . 1 . 1 102 102 LYS C C 13 176.4465849 0.01355569447 . . . . . . . 102 LYS C . 53608 2 163 . 1 . 1 102 102 LYS CA C 13 56.19768751 0.0638478256 . . . . . . . 102 LYS CA . 53608 2 164 . 1 . 1 102 102 LYS CB C 13 33.08193529 0.116610947 . . . . . . . 102 LYS CB . 53608 2 165 . 1 . 1 102 102 LYS N N 15 120.8042028 0.06111057861 . . . . . . . 102 LYS N . 53608 2 166 . 1 . 1 103 103 ASN H H 1 8.595619003 0.01449353574 . . . . . . . 103 ASN H . 53608 2 167 . 1 . 1 103 103 ASN C C 13 175.1965561 0.02095794678 . . . . . . . 103 ASN C . 53608 2 168 . 1 . 1 103 103 ASN CA C 13 53.18871689 0.1764161188 . . . . . . . 103 ASN CA . 53608 2 169 . 1 . 1 103 103 ASN CB C 13 38.84094238 0.03240375984 . . . . . . . 103 ASN CB . 53608 2 170 . 1 . 1 103 103 ASN N N 15 120.0439092 0.08176505402 . . . . . . . 103 ASN N . 53608 2 171 . 1 . 1 104 104 GLU H H 1 8.468455474 0.01472040333 . . . . . . . 104 GLU H . 53608 2 172 . 1 . 1 104 104 GLU C C 13 176.5017242 0.0003356933594 . . . . . . . 104 GLU C . 53608 2 173 . 1 . 1 104 104 GLU CA C 13 56.40732444 0.1176834035 . . . . . . . 104 GLU CA . 53608 2 174 . 1 . 1 104 104 GLU CB C 13 30.20867387 0.05421268253 . . . . . . . 104 GLU CB . 53608 2 175 . 1 . 1 104 104 GLU N N 15 121.6756746 0.1285969684 . . . . . . . 104 GLU N . 53608 2 176 . 1 . 1 105 105 GLU H H 1 8.461069237 0.005725237392 . . . . . . . 105 GLU H . 53608 2 177 . 1 . 1 105 105 GLU C C 13 176.5395851 . . . . . . . . 105 GLU C . 53608 2 178 . 1 . 1 105 105 GLU CA C 13 56.72240659 0.1458144649 . . . . . . . 105 GLU CA . 53608 2 179 . 1 . 1 105 105 GLU CB C 13 30.87257195 . . . . . . . . 105 GLU CB . 53608 2 180 . 1 . 1 105 105 GLU N N 15 122.1636646 0.07136127472 . . . . . . . 105 GLU N . 53608 2 181 . 1 . 1 107 107 ALA H H 1 8.158644043 0.01652892659 . . . . . . . 107 ALA H . 53608 2 182 . 1 . 1 107 107 ALA C C 13 173.3672843 . . . . . . . . 107 ALA C . 53608 2 183 . 1 . 1 107 107 ALA CA C 13 50.46895599 0.027373198 . . . . . . . 107 ALA CA . 53608 2 184 . 1 . 1 107 107 ALA CB C 13 18.15491486 . . . . . . . . 107 ALA CB . 53608 2 185 . 1 . 1 107 107 ALA N N 15 125.0581137 0.02581545093 . . . . . . . 107 ALA N . 53608 2 186 . 1 . 1 109 109 GLN H H 1 8.589262087 0.007489414182 . . . . . . . 109 GLN H . 53608 2 187 . 1 . 1 109 109 GLN C C 13 175.9755162 0.02013291177 . . . . . . . 109 GLN C . 53608 2 188 . 1 . 1 109 109 GLN CA C 13 55.75071403 0.1729761181 . . . . . . . 109 GLN CA . 53608 2 189 . 1 . 1 109 109 GLN CB C 13 30.00063108 0.2046074815 . . . . . . . 109 GLN CB . 53608 2 190 . 1 . 1 109 109 GLN N N 15 121.2977594 0.03301959929 . . . . . . . 109 GLN N . 53608 2 191 . 1 . 1 110 110 GLU H H 1 8.516891782 0.008804776169 . . . . . . . 110 GLU H . 53608 2 192 . 1 . 1 110 110 GLU C C 13 175.9956491 . . . . . . . . 110 GLU C . 53608 2 193 . 1 . 1 110 110 GLU CA C 13 56.6628952 0.1120283464 . . . . . . . 110 GLU CA . 53608 2 194 . 1 . 1 110 110 GLU CB C 13 30.25047493 . . . . . . . . 110 GLU CB . 53608 2 195 . 1 . 1 110 110 GLU N N 15 122.7491119 0.06473062767 . . . . . . . 110 GLU N . 53608 2 196 . 1 . 1 112 112 ILE H H 1 8.020907134 0.0118258814 . . . . . . . 112 ILE H . 53608 2 197 . 1 . 1 112 112 ILE C C 13 176.2417863 0.01848915115 . . . . . . . 112 ILE C . 53608 2 198 . 1 . 1 112 112 ILE CA C 13 60.97017592 0.1612368574 . . . . . . . 112 ILE CA . 53608 2 199 . 1 . 1 112 112 ILE CB C 13 38.580777 0.2221155891 . . . . . . . 112 ILE CB . 53608 2 200 . 1 . 1 112 112 ILE N N 15 120.3283835 0.04601052226 . . . . . . . 112 ILE N . 53608 2 201 . 1 . 1 113 113 LEU H H 1 8.405967196 0.003920116115 . . . . . . . 113 LEU H . 53608 2 202 . 1 . 1 113 113 LEU C C 13 177.0997722 0 . . . . . . . 113 LEU C . 53608 2 203 . 1 . 1 113 113 LEU CA C 13 54.87650746 0.1822905822 . . . . . . . 113 LEU CA . 53608 2 204 . 1 . 1 113 113 LEU CB C 13 42.2337184 0.09104272617 . . . . . . . 113 LEU CB . 53608 2 205 . 1 . 1 113 113 LEU N N 15 127.253836 0.06594169461 . . . . . . . 113 LEU N . 53608 2 206 . 1 . 1 114 114 GLU H H 1 8.414852433 0.01172089459 . . . . . . . 114 GLU H . 53608 2 207 . 1 . 1 114 114 GLU C C 13 175.8546143 0.009002685547 . . . . . . . 114 GLU C . 53608 2 208 . 1 . 1 114 114 GLU CA C 13 56.37681122 0.05145249452 . . . . . . . 114 GLU CA . 53608 2 209 . 1 . 1 114 114 GLU CB C 13 30.43597654 0.1383326824 . . . . . . . 114 GLU CB . 53608 2 210 . 1 . 1 114 114 GLU N N 15 122.458282 0.04219307989 . . . . . . . 114 GLU N . 53608 2 211 . 1 . 1 115 115 ASP H H 1 8.358400581 0.009121181123 . . . . . . . 115 ASP H . 53608 2 212 . 1 . 1 115 115 ASP C C 13 175.759964 0.01655578613 . . . . . . . 115 ASP C . 53608 2 213 . 1 . 1 115 115 ASP CA C 13 54.32644537 0.3219468808 . . . . . . . 115 ASP CA . 53608 2 214 . 1 . 1 115 115 ASP CB C 13 41.04060745 0.09202114656 . . . . . . . 115 ASP CB . 53608 2 215 . 1 . 1 115 115 ASP N N 15 121.6952047 0.07026831469 . . . . . . . 115 ASP N . 53608 2 216 . 1 . 1 116 116 MET H H 1 8.25450627 0.01643256443 . . . . . . . 116 MET H . 53608 2 217 . 1 . 1 116 116 MET C C 13 175.774619 . . . . . . . . 116 MET C . 53608 2 218 . 1 . 1 116 116 MET CA C 13 53.23385111 0.1693948153 . . . . . . . 116 MET CA . 53608 2 219 . 1 . 1 116 116 MET CB C 13 29.79915047 . . . . . . . . 116 MET CB . 53608 2 220 . 1 . 1 116 116 MET N N 15 122.037228 0.2157211906 . . . . . . . 116 MET N . 53608 2 221 . 1 . 1 118 118 VAL H H 1 8.293473773 0.005460882151 . . . . . . . 118 VAL H . 53608 2 222 . 1 . 1 118 118 VAL C C 13 175.757602 0 . . . . . . . 118 VAL C . 53608 2 223 . 1 . 1 118 118 VAL CA C 13 61.83429803 0.09039043118 . . . . . . . 118 VAL CA . 53608 2 224 . 1 . 1 118 118 VAL CB C 13 32.91014338 0.1907007944 . . . . . . . 118 VAL CB . 53608 2 225 . 1 . 1 118 118 VAL N N 15 120.9946054 0.04463151913 . . . . . . . 118 VAL N . 53608 2 226 . 1 . 1 119 119 ASP H H 1 8.515540519 0.004067022396 . . . . . . . 119 ASP H . 53608 2 227 . 1 . 1 119 119 ASP C C 13 175.757602 . . . . . . . . 119 ASP C . 53608 2 228 . 1 . 1 119 119 ASP CA C 13 52.17792977 0.06309154926 . . . . . . . 119 ASP CA . 53608 2 229 . 1 . 1 119 119 ASP CB C 13 41.17004776 . . . . . . . . 119 ASP CB . 53608 2 230 . 1 . 1 119 119 ASP N N 15 126.1672788 0.04324565604 . . . . . . . 119 ASP N . 53608 2 231 . 1 . 1 121 121 ASP H H 1 8.373937458 0.009756368265 . . . . . . . 121 ASP H . 53608 2 232 . 1 . 1 121 121 ASP C C 13 176.1245968 0 . . . . . . . 121 ASP C . 53608 2 233 . 1 . 1 121 121 ASP CA C 13 54.48833093 0.09117376851 . . . . . . . 121 ASP CA . 53608 2 234 . 1 . 1 121 121 ASP CB C 13 40.76721092 0.08183137116 . . . . . . . 121 ASP CB . 53608 2 235 . 1 . 1 121 121 ASP N N 15 119.4247246 0.04321691512 . . . . . . . 121 ASP N . 53608 2 236 . 1 . 1 122 122 ASN H H 1 8.121957826 0.009924406025 . . . . . . . 122 ASN H . 53608 2 237 . 1 . 1 122 122 ASN C C 13 175.3453598 0.01273345947 . . . . . . . 122 ASN C . 53608 2 238 . 1 . 1 122 122 ASN CA C 13 53.40706291 0.07908141823 . . . . . . . 122 ASN CA . 53608 2 239 . 1 . 1 122 122 ASN CB C 13 39.25394821 0.08177283295 . . . . . . . 122 ASN CB . 53608 2 240 . 1 . 1 122 122 ASN N N 15 119.1680558 0.03793797825 . . . . . . . 122 ASN N . 53608 2 241 . 1 . 1 123 123 GLU H H 1 8.366198752 0.01203173041 . . . . . . . 123 GLU H . 53608 2 242 . 1 . 1 123 123 GLU C C 13 176.0312325 0.009900671963 . . . . . . . 123 GLU C . 53608 2 243 . 1 . 1 123 123 GLU CA C 13 56.78678088 0.06901462397 . . . . . . . 123 GLU CA . 53608 2 244 . 1 . 1 123 123 GLU CB C 13 30.18063162 0.2164190065 . . . . . . . 123 GLU CB . 53608 2 245 . 1 . 1 123 123 GLU N N 15 121.7451464 0.08309591442 . . . . . . . 123 GLU N . 53608 2 246 . 1 . 1 124 124 ALA H H 1 8.213693402 0.008944513171 . . . . . . . 124 ALA H . 53608 2 247 . 1 . 1 124 124 ALA C C 13 177.157959 0.00944519043 . . . . . . . 124 ALA C . 53608 2 248 . 1 . 1 124 124 ALA CA C 13 52.27349139 0.08316180061 . . . . . . . 124 ALA CA . 53608 2 249 . 1 . 1 124 124 ALA CB C 13 19.14283127 0.06468991766 . . . . . . . 124 ALA CB . 53608 2 250 . 1 . 1 124 124 ALA N N 15 124.5333221 0.02722702143 . . . . . . . 124 ALA N . 53608 2 251 . 1 . 1 125 125 TYR H H 1 8.023256871 0.002577182099 . . . . . . . 125 TYR H . 53608 2 252 . 1 . 1 125 125 TYR C C 13 175.2854309 0 . . . . . . . 125 TYR C . 53608 2 253 . 1 . 1 125 125 TYR CA C 13 57.68335888 0.1076737391 . . . . . . . 125 TYR CA . 53608 2 254 . 1 . 1 125 125 TYR CB C 13 38.96244847 0.08491311437 . . . . . . . 125 TYR CB . 53608 2 255 . 1 . 1 125 125 TYR N N 15 120.148648 0.07742104847 . . . . . . . 125 TYR N . 53608 2 256 . 1 . 1 126 126 GLU H H 1 8.133313753 0.01030693431 . . . . . . . 126 GLU H . 53608 2 257 . 1 . 1 126 126 GLU C C 13 175.3550415 0.009490966797 . . . . . . . 126 GLU C . 53608 2 258 . 1 . 1 126 126 GLU CA C 13 55.60874696 0.07008947233 . . . . . . . 126 GLU CA . 53608 2 259 . 1 . 1 126 126 GLU CB C 13 30.7248401 0.07048116668 . . . . . . . 126 GLU CB . 53608 2 260 . 1 . 1 126 126 GLU N N 15 123.9450475 0.06574297096 . . . . . . . 126 GLU N . 53608 2 261 . 1 . 1 127 127 MET H H 1 8.412215191 0.004525603977 . . . . . . . 127 MET H . 53608 2 262 . 1 . 1 127 127 MET C C 13 175.3547163 . . . . . . . . 127 MET C . 53608 2 263 . 1 . 1 127 127 MET CA C 13 53.18213523 0.09617481061 . . . . . . . 127 MET CA . 53608 2 264 . 1 . 1 127 127 MET CB C 13 32.33535385 . . . . . . . . 127 MET CB . 53608 2 265 . 1 . 1 127 127 MET N N 15 123.9888784 0.06461424718 . . . . . . . 127 MET N . 53608 2 266 . 1 . 1 129 129 SER H H 1 8.482811239 0.003601436582 . . . . . . . 129 SER H . 53608 2 267 . 1 . 1 129 129 SER C C 13 174.7542496 0.01110076904 . . . . . . . 129 SER C . 53608 2 268 . 1 . 1 129 129 SER CA C 13 58.25638452 0.07632891071 . . . . . . . 129 SER CA . 53608 2 269 . 1 . 1 129 129 SER CB C 13 63.99819756 0.176162396 . . . . . . . 129 SER CB . 53608 2 270 . 1 . 1 129 129 SER N N 15 116.9045052 0.030285489 . . . . . . . 129 SER N . 53608 2 271 . 1 . 1 130 130 GLU H H 1 8.565501863 0.003986351288 . . . . . . . 130 GLU H . 53608 2 272 . 1 . 1 130 130 GLU C C 13 176.4908752 0.008438110352 . . . . . . . 130 GLU C . 53608 2 273 . 1 . 1 130 130 GLU CA C 13 56.42963785 0.166300144 . . . . . . . 130 GLU CA . 53608 2 274 . 1 . 1 130 130 GLU CB C 13 30.1423038 0.1998353598 . . . . . . . 130 GLU CB . 53608 2 275 . 1 . 1 130 130 GLU N N 15 123.239667 0.01053575982 . . . . . . . 130 GLU N . 53608 2 276 . 1 . 1 131 131 GLU H H 1 8.472171799 0.0119858201 . . . . . . . 131 GLU H . 53608 2 277 . 1 . 1 131 131 GLU C C 13 176.9624979 0 . . . . . . . 131 GLU C . 53608 2 278 . 1 . 1 131 131 GLU CA C 13 56.80067911 0.0817741649 . . . . . . . 131 GLU CA . 53608 2 279 . 1 . 1 131 131 GLU CB C 13 30.3132161 0.228895936 . . . . . . . 131 GLU CB . 53608 2 280 . 1 . 1 131 131 GLU N N 15 122.2586407 0.1241409792 . . . . . . . 131 GLU N . 53608 2 281 . 1 . 1 132 132 GLY H H 1 8.408298812 0.004261557285 . . . . . . . 132 GLY H . 53608 2 282 . 1 . 1 132 132 GLY C C 13 173.723606 0.01152407464 . . . . . . . 132 GLY C . 53608 2 283 . 1 . 1 132 132 GLY CA C 13 45.11811588 0.0708542541 . . . . . . . 132 GLY CA . 53608 2 284 . 1 . 1 132 132 GLY N N 15 110.0874763 0.02046365455 . . . . . . . 132 GLY N . 53608 2 285 . 1 . 1 133 133 TYR H H 1 8.025309991 0.01740360293 . . . . . . . 133 TYR H . 53608 2 286 . 1 . 1 133 133 TYR C C 13 175.6872811 0.01980059211 . . . . . . . 133 TYR C . 53608 2 287 . 1 . 1 133 133 TYR CA C 13 58.03876567 0.1449589634 . . . . . . . 133 TYR CA . 53608 2 288 . 1 . 1 133 133 TYR CB C 13 38.80519778 0.1245380218 . . . . . . . 133 TYR CB . 53608 2 289 . 1 . 1 133 133 TYR N N 15 120.3215981 0.04687348764 . . . . . . . 133 TYR N . 53608 2 290 . 1 . 1 134 134 GLN H H 1 8.207642126 0.01203669787 . . . . . . . 134 GLN H . 53608 2 291 . 1 . 1 134 134 GLN C C 13 174.7708526 0.01381825696 . . . . . . . 134 GLN C . 53608 2 292 . 1 . 1 134 134 GLN CA C 13 55.33641399 0.0324096031 . . . . . . . 134 GLN CA . 53608 2 293 . 1 . 1 134 134 GLN CB C 13 29.88352487 0.08455836618 . . . . . . . 134 GLN CB . 53608 2 294 . 1 . 1 134 134 GLN N N 15 122.831359 0.05405022935 . . . . . . . 134 GLN N . 53608 2 295 . 1 . 1 135 135 ASP H H 1 8.222517666 0.006667162901 . . . . . . . 135 ASP H . 53608 2 296 . 1 . 1 135 135 ASP C C 13 175.4773741 0 . . . . . . . 135 ASP C . 53608 2 297 . 1 . 1 135 135 ASP CA C 13 54.11043664 0.1041014159 . . . . . . . 135 ASP CA . 53608 2 298 . 1 . 1 135 135 ASP CB C 13 41.21229931 0.07254911646 . . . . . . . 135 ASP CB . 53608 2 299 . 1 . 1 135 135 ASP N N 15 121.7697315 0.03277126233 . . . . . . . 135 ASP N . 53608 2 300 . 1 . 1 136 136 TYR H H 1 8.022308672 0.004035432135 . . . . . . . 136 TYR H . 53608 2 301 . 1 . 1 136 136 TYR C C 13 175.0467506 0 . . . . . . . 136 TYR C . 53608 2 302 . 1 . 1 136 136 TYR CA C 13 57.51465794 0.1573022734 . . . . . . . 136 TYR CA . 53608 2 303 . 1 . 1 136 136 TYR CB C 13 39.07243717 0.02363474341 . . . . . . . 136 TYR CB . 53608 2 304 . 1 . 1 136 136 TYR N N 15 120.5189631 0.0102044954 . . . . . . . 136 TYR N . 53608 2 305 . 1 . 1 137 137 GLU H H 1 8.247366566 0.006190448692 . . . . . . . 137 GLU H . 53608 2 306 . 1 . 1 137 137 GLU C C 13 175.0467506 . . . . . . . . 137 GLU C . 53608 2 307 . 1 . 1 137 137 GLU CA C 13 53.57295368 0.04785624325 . . . . . . . 137 GLU CA . 53608 2 308 . 1 . 1 137 137 GLU CB C 13 30.27058792 . . . . . . . . 137 GLU CB . 53608 2 309 . 1 . 1 137 137 GLU N N 15 125.4695772 0.03596105699 . . . . . . . 137 GLU N . 53608 2 310 . 1 . 1 139 139 GLU H H 1 8.50686094 0.00847836302 . . . . . . . 139 GLU H . 53608 2 311 . 1 . 1 139 139 GLU C C 13 175.3742725 0 . . . . . . . 139 GLU C . 53608 2 312 . 1 . 1 139 139 GLU CA C 13 56.50852783 0.05133987059 . . . . . . . 139 GLU CA . 53608 2 313 . 1 . 1 139 139 GLU CB C 13 30.13592958 0.08926917974 . . . . . . . 139 GLU CB . 53608 2 314 . 1 . 1 139 139 GLU N N 15 121.6305164 0.09104694489 . . . . . . . 139 GLU N . 53608 2 315 . 1 . 1 140 140 ALA H H 1 7.983299668 0.002782004105 . . . . . . . 140 ALA H . 53608 2 316 . 1 . 1 140 140 ALA C C 13 175.3742725 . . . . . . . . 140 ALA C . 53608 2 317 . 1 . 1 140 140 ALA CA C 13 53.78673425 0.05175049455 . . . . . . . 140 ALA CA . 53608 2 318 . 1 . 1 140 140 ALA CB C 13 20.43322372 . . . . . . . . 140 ALA CB . 53608 2 319 . 1 . 1 140 140 ALA N N 15 131.0032972 0.01529860059 . . . . . . . 140 ALA N . 53608 2 stop_ save_ save_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 53608 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name ASPA40% _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 53608 3 2 '3D HNCO' . . . 53608 3 3 '3D HNCA' . . . 53608 3 4 '3D HN(CA)CO' . . . 53608 3 5 '3D CBCA(CO)NH' . . . 53608 3 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 . . 53608 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 101 101 GLY H H 1 8.485105923 0.009375327705 . . . . . . . 101 GLY H . 53608 3 2 . 1 . 1 101 101 GLY C C 13 174.1441415 . . . . . . . . 101 GLY C . 53608 3 3 . 1 . 1 101 101 GLY CA C 13 45.28100794 0.1318643551 . . . . . . . 101 GLY CA . 53608 3 4 . 1 . 1 101 101 GLY N N 15 109.8924377 0.04624171964 . . . . . . . 101 GLY N . 53608 3 5 . 1 . 1 102 102 LYS H H 1 8.188452283 0.02038121118 . . . . . . . 102 LYS H . 53608 3 6 . 1 . 1 102 102 LYS C C 13 176.4601406 . . . . . . . . 102 LYS C . 53608 3 7 . 1 . 1 102 102 LYS CA C 13 56.21963304 0.07383028214 . . . . . . . 102 LYS CA . 53608 3 8 . 1 . 1 102 102 LYS CB C 13 33.10597507 0.1257742917 . . . . . . . 102 LYS CB . 53608 3 9 . 1 . 1 102 102 LYS N N 15 120.784767 0.04295940049 . . . . . . . 102 LYS N . 53608 3 10 . 1 . 1 103 103 ASN H H 1 8.589583158 0.01371568531 . . . . . . . 103 ASN H . 53608 3 11 . 1 . 1 103 103 ASN C C 13 175.1755981 . . . . . . . . 103 ASN C . 53608 3 12 . 1 . 1 103 103 ASN CA C 13 53.21332041 0.1768021786 . . . . . . . 103 ASN CA . 53608 3 13 . 1 . 1 103 103 ASN CB C 13 38.83390681 0.03466998271 . . . . . . . 103 ASN CB . 53608 3 14 . 1 . 1 103 103 ASN N N 15 120.0167342 0.07118699071 . . . . . . . 103 ASN N . 53608 3 15 . 1 . 1 104 104 GLU H H 1 8.471503171 0.017099429 . . . . . . . 104 GLU H . 53608 3 16 . 1 . 1 104 104 GLU C C 13 176.5020599 . . . . . . . . 104 GLU C . 53608 3 17 . 1 . 1 104 104 GLU CA C 13 56.38555354 0.1243343073 . . . . . . . 104 GLU CA . 53608 3 18 . 1 . 1 104 104 GLU CB C 13 30.22522698 0.05312875581 . . . . . . . 104 GLU CB . 53608 3 19 . 1 . 1 104 104 GLU N N 15 121.7364484 0.1064162766 . . . . . . . 104 GLU N . 53608 3 20 . 1 . 1 105 105 GLU H H 1 8.461155763 0.005556971033 . . . . . . . 105 GLU H . 53608 3 21 . 1 . 1 105 105 GLU C C 13 176.5395851 . . . . . . . . 105 GLU C . 53608 3 22 . 1 . 1 105 105 GLU CA C 13 56.77395979 0.1546595953 . . . . . . . 105 GLU CA . 53608 3 23 . 1 . 1 105 105 GLU CB C 13 30.87257195 . . . . . . . . 105 GLU CB . 53608 3 24 . 1 . 1 105 105 GLU N N 15 122.18435 0.06080354 . . . . . . . 105 GLU N . 53608 3 25 . 1 . 1 107 107 ALA H H 1 8.15328584 0.01915815792 . . . . . . . 107 ALA H . 53608 3 26 . 1 . 1 107 107 ALA C C 13 173.3672843 . . . . . . . . 107 ALA C . 53608 3 27 . 1 . 1 107 107 ALA CA C 13 50.47863388 0.02903366089 . . . . . . . 107 ALA CA . 53608 3 28 . 1 . 1 107 107 ALA CB C 13 18.15491486 . . . . . . . . 107 ALA CB . 53608 3 29 . 1 . 1 107 107 ALA N N 15 125.0664483 0.01809526578 . . . . . . . 107 ALA N . 53608 3 30 . 1 . 1 109 109 GLN H H 1 8.590813061 0.008229109242 . . . . . . . 109 GLN H . 53608 3 31 . 1 . 1 109 109 GLN C C 13 175.9956491 . . . . . . . . 109 GLN C . 53608 3 32 . 1 . 1 109 109 GLN CA C 13 55.7883599 0.1870076604 . . . . . . . 109 GLN CA . 53608 3 33 . 1 . 1 109 109 GLN CB C 13 30.01094515 0.2353581134 . . . . . . . 109 GLN CB . 53608 3 34 . 1 . 1 109 109 GLN N N 15 121.3007953 0.03709132491 . . . . . . . 109 GLN N . 53608 3 35 . 1 . 1 110 110 GLU H H 1 8.518842662 0.00845394677 . . . . . . . 110 GLU H . 53608 3 36 . 1 . 1 110 110 GLU C C 13 175.9956491 . . . . . . . . 110 GLU C . 53608 3 37 . 1 . 1 110 110 GLU CA C 13 56.7025032 0.1188240051 . . . . . . . 110 GLU CA . 53608 3 38 . 1 . 1 110 110 GLU CB C 13 30.25047493 . . . . . . . . 110 GLU CB . 53608 3 39 . 1 . 1 110 110 GLU N N 15 122.7703261 0.06071661317 . . . . . . . 110 GLU N . 53608 3 40 . 1 . 1 112 112 ILE H H 1 8.024230616 0.01244934526 . . . . . . . 112 ILE H . 53608 3 41 . 1 . 1 112 112 ILE C C 13 176.2602754 . . . . . . . . 112 ILE C . 53608 3 42 . 1 . 1 112 112 ILE CA C 13 60.97251573 0.1493121861 . . . . . . . 112 ILE CA . 53608 3 43 . 1 . 1 112 112 ILE CB C 13 38.59178596 0.2555301516 . . . . . . . 112 ILE CB . 53608 3 44 . 1 . 1 112 112 ILE N N 15 120.3526647 0.03769236013 . . . . . . . 112 ILE N . 53608 3 45 . 1 . 1 113 113 LEU H H 1 8.406843115 0.004455943295 . . . . . . . 113 LEU H . 53608 3 46 . 1 . 1 113 113 LEU C C 13 177.0997722 . . . . . . . . 113 LEU C . 53608 3 47 . 1 . 1 113 113 LEU CA C 13 54.90792075 0.1828842151 . . . . . . . 113 LEU CA . 53608 3 48 . 1 . 1 113 113 LEU CB C 13 42.2618049 0.08886111636 . . . . . . . 113 LEU CB . 53608 3 49 . 1 . 1 113 113 LEU N N 15 127.2634765 0.06329126661 . . . . . . . 113 LEU N . 53608 3 50 . 1 . 1 114 114 GLU H H 1 8.41713502 0.01391432797 . . . . . . . 114 GLU H . 53608 3 51 . 1 . 1 114 114 GLU C C 13 175.8636169 . . . . . . . . 114 GLU C . 53608 3 52 . 1 . 1 114 114 GLU CA C 13 56.39610005 0.05766163373 . . . . . . . 114 GLU CA . 53608 3 53 . 1 . 1 114 114 GLU CB C 13 30.39492927 0.1370221252 . . . . . . . 114 GLU CB . 53608 3 54 . 1 . 1 114 114 GLU N N 15 122.4579972 0.04225486285 . . . . . . . 114 GLU N . 53608 3 55 . 1 . 1 115 115 ASP H H 1 8.361974062 0.008615078421 . . . . . . . 115 ASP H . 53608 3 56 . 1 . 1 115 115 ASP C C 13 175.7434082 . . . . . . . . 115 ASP C . 53608 3 57 . 1 . 1 115 115 ASP CA C 13 54.26623375 0.1585981688 . . . . . . . 115 ASP CA . 53608 3 58 . 1 . 1 115 115 ASP CB C 13 41.06572723 0.09362963311 . . . . . . . 115 ASP CB . 53608 3 59 . 1 . 1 115 115 ASP N N 15 121.7228371 0.01929487735 . . . . . . . 115 ASP N . 53608 3 60 . 1 . 1 116 116 MET H H 1 8.253743518 0.01860783578 . . . . . . . 116 MET H . 53608 3 61 . 1 . 1 116 116 MET C C 13 175.774619 . . . . . . . . 116 MET C . 53608 3 62 . 1 . 1 116 116 MET CA C 13 53.29374123 0.1796703339 . . . . . . . 116 MET CA . 53608 3 63 . 1 . 1 116 116 MET CB C 13 29.79915047 . . . . . . . . 116 MET CB . 53608 3 64 . 1 . 1 116 116 MET N N 15 121.9998299 0.2456683615 . . . . . . . 116 MET N . 53608 3 65 . 1 . 1 118 118 VAL H H 1 8.292606287 0.006305023219 . . . . . . . 118 VAL H . 53608 3 66 . 1 . 1 118 118 VAL C C 13 175.757602 . . . . . . . . 118 VAL C . 53608 3 67 . 1 . 1 118 118 VAL CA C 13 61.85227783 0.09183370798 . . . . . . . 118 VAL CA . 53608 3 68 . 1 . 1 118 118 VAL CB C 13 32.96965123 0.1852682473 . . . . . . . 118 VAL CB . 53608 3 69 . 1 . 1 118 118 VAL N N 15 121.0003765 0.04827602902 . . . . . . . 118 VAL N . 53608 3 70 . 1 . 1 119 119 ASP H H 1 8.515758361 0.005035257313 . . . . . . . 119 ASP H . 53608 3 71 . 1 . 1 119 119 ASP C C 13 175.757602 . . . . . . . . 119 ASP C . 53608 3 72 . 1 . 1 119 119 ASP CA C 13 52.200236 0.06691869348 . . . . . . . 119 ASP CA . 53608 3 73 . 1 . 1 119 119 ASP CB C 13 41.17004776 . . . . . . . . 119 ASP CB . 53608 3 74 . 1 . 1 119 119 ASP N N 15 126.1656373 0.04923034607 . . . . . . . 119 ASP N . 53608 3 75 . 1 . 1 121 121 ASP H H 1 8.375151737 0.009933571518 . . . . . . . 121 ASP H . 53608 3 76 . 1 . 1 121 121 ASP C C 13 176.1245968 . . . . . . . . 121 ASP C . 53608 3 77 . 1 . 1 121 121 ASP CA C 13 54.49806706 0.1165810428 . . . . . . . 121 ASP CA . 53608 3 78 . 1 . 1 121 121 ASP CB C 13 40.74684904 0.08526471558 . . . . . . . 121 ASP CB . 53608 3 79 . 1 . 1 121 121 ASP N N 15 119.4306501 0.04261898645 . . . . . . . 121 ASP N . 53608 3 80 . 1 . 1 122 122 ASN H H 1 8.123157869 0.008937962067 . . . . . . . 122 ASN H . 53608 3 81 . 1 . 1 122 122 ASN C C 13 175.3580933 . . . . . . . . 122 ASN C . 53608 3 82 . 1 . 1 122 122 ASN CA C 13 53.41099421 0.1005236494 . . . . . . . 122 ASN CA . 53608 3 83 . 1 . 1 122 122 ASN CB C 13 39.27107366 0.08799207042 . . . . . . . 122 ASN CB . 53608 3 84 . 1 . 1 122 122 ASN N N 15 119.1751689 0.03496239566 . . . . . . . 122 ASN N . 53608 3 85 . 1 . 1 123 123 GLU H H 1 8.369595354 0.0114124603 . . . . . . . 123 GLU H . 53608 3 86 . 1 . 1 123 123 GLU C C 13 176.0411331 . . . . . . . . 123 GLU C . 53608 3 87 . 1 . 1 123 123 GLU CA C 13 56.79461062 0.08809196345 . . . . . . . 123 GLU CA . 53608 3 88 . 1 . 1 123 123 GLU CB C 13 30.25171152 0.2055241494 . . . . . . . 123 GLU CB . 53608 3 89 . 1 . 1 123 123 GLU N N 15 121.726674 0.1001356468 . . . . . . . 123 GLU N . 53608 3 90 . 1 . 1 124 124 ALA H H 1 8.216622548 0.009347847919 . . . . . . . 124 ALA H . 53608 3 91 . 1 . 1 124 124 ALA C C 13 177.1674042 . . . . . . . . 124 ALA C . 53608 3 92 . 1 . 1 124 124 ALA CA C 13 52.30236646 0.09646838129 . . . . . . . 124 ALA CA . 53608 3 93 . 1 . 1 124 124 ALA CB C 13 19.12739845 0.06802225088 . . . . . . . 124 ALA CB . 53608 3 94 . 1 . 1 124 124 ALA N N 15 124.5435391 0.02479511118 . . . . . . . 124 ALA N . 53608 3 95 . 1 . 1 125 125 TYR H H 1 8.023994808 0.002740764345 . . . . . . . 125 TYR H . 53608 3 96 . 1 . 1 125 125 TYR C C 13 175.2854309 . . . . . . . . 125 TYR C . 53608 3 97 . 1 . 1 125 125 TYR CA C 13 57.70196234 0.1350684416 . . . . . . . 125 TYR CA . 53608 3 98 . 1 . 1 125 125 TYR CB C 13 38.96826831 0.09735587904 . . . . . . . 125 TYR CB . 53608 3 99 . 1 . 1 125 125 TYR N N 15 120.162261 0.07432847666 . . . . . . . 125 TYR N . 53608 3 100 . 1 . 1 126 126 GLU H H 1 8.133948507 0.009871395243 . . . . . . . 126 GLU H . 53608 3 101 . 1 . 1 126 126 GLU C C 13 175.3645325 . . . . . . . . 126 GLU C . 53608 3 102 . 1 . 1 126 126 GLU CA C 13 55.60688293 0.06632306346 . . . . . . . 126 GLU CA . 53608 3 103 . 1 . 1 126 126 GLU CB C 13 30.72893806 0.08097090017 . . . . . . . 126 GLU CB . 53608 3 104 . 1 . 1 126 126 GLU N N 15 123.948993 0.0817556997 . . . . . . . 126 GLU N . 53608 3 105 . 1 . 1 127 127 MET H H 1 8.412568521 0.004967233121 . . . . . . . 127 MET H . 53608 3 106 . 1 . 1 127 127 MET C C 13 175.3547163 . . . . . . . . 127 MET C . 53608 3 107 . 1 . 1 127 127 MET CA C 13 53.1481323 0.1020087911 . . . . . . . 127 MET CA . 53608 3 108 . 1 . 1 127 127 MET CB C 13 32.33535385 . . . . . . . . 127 MET CB . 53608 3 109 . 1 . 1 127 127 MET N N 15 123.9975367 0.06126383479 . . . . . . . 127 MET N . 53608 3 110 . 1 . 1 129 129 SER H H 1 8.482915705 0.004190632105 . . . . . . . 129 SER H . 53608 3 111 . 1 . 1 129 129 SER C C 13 174.7653503 . . . . . . . . 129 SER C . 53608 3 112 . 1 . 1 129 129 SER CA C 13 58.25450791 0.06985671846 . . . . . . . 129 SER CA . 53608 3 113 . 1 . 1 129 129 SER CB C 13 63.95211792 0.181340164 . . . . . . . 129 SER CB . 53608 3 114 . 1 . 1 129 129 SER N N 15 116.9045805 0.02633945997 . . . . . . . 129 SER N . 53608 3 115 . 1 . 1 130 130 GLU H H 1 8.566326534 0.003185842983 . . . . . . . 130 GLU H . 53608 3 116 . 1 . 1 130 130 GLU C C 13 176.4993134 . . . . . . . . 130 GLU C . 53608 3 117 . 1 . 1 130 130 GLU CA C 13 56.39085875 0.202498817 . . . . . . . 130 GLU CA . 53608 3 118 . 1 . 1 130 130 GLU CB C 13 30.17156559 0.2232051757 . . . . . . . 130 GLU CB . 53608 3 119 . 1 . 1 130 130 GLU N N 15 123.2399575 0.009549845659 . . . . . . . 130 GLU N . 53608 3 120 . 1 . 1 131 131 GLU H H 1 8.475650639 0.01012958156 . . . . . . . 131 GLU H . 53608 3 121 . 1 . 1 131 131 GLU C C 13 176.9624979 . . . . . . . . 131 GLU C . 53608 3 122 . 1 . 1 131 131 GLU CA C 13 56.81715856 0.06653180449 . . . . . . . 131 GLU CA . 53608 3 123 . 1 . 1 131 131 GLU CB C 13 30.37766068 0.2307496151 . . . . . . . 131 GLU CB . 53608 3 124 . 1 . 1 131 131 GLU N N 15 122.3102674 0.1186643063 . . . . . . . 131 GLU N . 53608 3 125 . 1 . 1 132 132 GLY H H 1 8.409347143 0.00466324342 . . . . . . . 132 GLY H . 53608 3 126 . 1 . 1 132 132 GLY C C 13 173.7351301 . . . . . . . . 132 GLY C . 53608 3 127 . 1 . 1 132 132 GLY CA C 13 45.11052602 0.08310844631 . . . . . . . 132 GLY CA . 53608 3 128 . 1 . 1 132 132 GLY N N 15 110.092301 0.02553421008 . . . . . . . 132 GLY N . 53608 3 129 . 1 . 1 133 133 TYR H H 1 8.03475499 0.01086300366 . . . . . . . 133 TYR H . 53608 3 130 . 1 . 1 133 133 TYR C C 13 175.7070817 . . . . . . . . 133 TYR C . 53608 3 131 . 1 . 1 133 133 TYR CA C 13 58.06139687 0.09664535295 . . . . . . . 133 TYR CA . 53608 3 132 . 1 . 1 133 133 TYR CB C 13 38.84575403 0.1187450511 . . . . . . . 133 TYR CB . 53608 3 133 . 1 . 1 133 133 TYR N N 15 120.3504101 0.02592555085 . . . . . . . 133 TYR N . 53608 3 134 . 1 . 1 134 134 GLN H H 1 8.20979577 0.01179667145 . . . . . . . 134 GLN H . 53608 3 135 . 1 . 1 134 134 GLN C C 13 174.7846708 . . . . . . . . 134 GLN C . 53608 3 136 . 1 . 1 134 134 GLN CA C 13 55.34601049 0.03872936481 . . . . . . . 134 GLN CA . 53608 3 137 . 1 . 1 134 134 GLN CB C 13 29.8579502 0.08316990664 . . . . . . . 134 GLN CB . 53608 3 138 . 1 . 1 134 134 GLN N N 15 122.8243805 0.06455679874 . . . . . . . 134 GLN N . 53608 3 139 . 1 . 1 135 135 ASP H H 1 8.223152449 0.007111538727 . . . . . . . 135 ASP H . 53608 3 140 . 1 . 1 135 135 ASP C C 13 175.4773741 . . . . . . . . 135 ASP C . 53608 3 141 . 1 . 1 135 135 ASP CA C 13 54.09542975 0.1271580565 . . . . . . . 135 ASP CA . 53608 3 142 . 1 . 1 135 135 ASP CB C 13 41.23629886 0.06865799389 . . . . . . . 135 ASP CB . 53608 3 143 . 1 . 1 135 135 ASP N N 15 121.7672533 0.03217130531 . . . . . . . 135 ASP N . 53608 3 144 . 1 . 1 136 136 TYR H H 1 8.022341655 0.004645002541 . . . . . . . 136 TYR H . 53608 3 145 . 1 . 1 136 136 TYR C C 13 175.0467506 . . . . . . . . 136 TYR C . 53608 3 146 . 1 . 1 136 136 TYR CA C 13 57.55614437 0.1764435836 . . . . . . . 136 TYR CA . 53608 3 147 . 1 . 1 136 136 TYR CB C 13 39.07734291 0.02546637573 . . . . . . . 136 TYR CB . 53608 3 148 . 1 . 1 136 136 TYR N N 15 120.5161367 0.006688580931 . . . . . . . 136 TYR N . 53608 3 149 . 1 . 1 137 137 GLU H H 1 8.248061249 0.006543850213 . . . . . . . 137 GLU H . 53608 3 150 . 1 . 1 137 137 GLU C C 13 175.0467506 . . . . . . . . 137 GLU C . 53608 3 151 . 1 . 1 137 137 GLU CA C 13 53.58987342 0.05075921118 . . . . . . . 137 GLU CA . 53608 3 152 . 1 . 1 137 137 GLU CB C 13 30.27058792 . . . . . . . . 137 GLU CB . 53608 3 153 . 1 . 1 137 137 GLU N N 15 125.4753688 0.0322719924 . . . . . . . 137 GLU N . 53608 3 154 . 1 . 1 139 139 GLU H H 1 8.508884777 0.008986504356 . . . . . . . 139 GLU H . 53608 3 155 . 1 . 1 139 139 GLU C C 13 175.3806152 . . . . . . . . 139 GLU C . 53608 3 156 . 1 . 1 139 139 GLU CA C 13 56.51007849 0.04826682024 . . . . . . . 139 GLU CA . 53608 3 157 . 1 . 1 139 139 GLU CB C 13 30.1656262 0.08424818628 . . . . . . . 139 GLU CB . 53608 3 158 . 1 . 1 139 139 GLU N N 15 121.6293889 0.08305215536 . . . . . . . 139 GLU N . 53608 3 159 . 1 . 1 140 140 ALA H H 1 7.983957792 0.003571300303 . . . . . . . 140 ALA H . 53608 3 160 . 1 . 1 140 140 ALA C C 13 175.3742725 . . . . . . . . 140 ALA C . 53608 3 161 . 1 . 1 140 140 ALA CA C 13 53.80503081 0.05488968843 . . . . . . . 140 ALA CA . 53608 3 162 . 1 . 1 140 140 ALA CB C 13 20.43322372 . . . . . . . . 140 ALA CB . 53608 3 163 . 1 . 1 140 140 ALA N N 15 131.0090259 0.00879490347 . . . . . . . 140 ALA N . 53608 3 stop_ save_