data_51167 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51167 _Entry.Title ; Chemical Shift Assignment of Methionine-Oxidized Alpha-Synuclein Bound to SDS Micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-11-05 _Entry.Accession_date 2021-11-05 _Entry.Last_release_date 2021-11-05 _Entry.Original_release_date 2021-11-05 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 'Ana Belen' 'Uceda Mayo' . . . 0000-0002-1938-3844 51167 2 Juan 'Frau Munar' . . . 0000-0003-2562-9975 51167 3 Bartolome 'Vilanova Canet' . . . 0000-0001-9464-9238 51167 4 Miquel 'Adrover Estelrich' . . . 0000-0002-4211-9013 51167 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Molecular Reactivity and Medicinal Drug Design (University of Balearic Islands)' . 51167 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51167 heteronucl_NOEs 1 51167 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 397 51167 '15N chemical shifts' 133 51167 '1H chemical shifts' 290 51167 'heteronuclear NOE values' 128 51167 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2023-02-02 . original BMRB . 51167 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50895 'Human Alpha-Synuclein bound to SDS micelles' 51167 BMRB 50896 'SDS micelle-bound alpha-synuclein homogeneusly modified with CEL' 51167 BMRB 51168 'Nitrated Alpha-Synuclein Bound to SDS Micelles' 51167 BMRB 5744 'Human alpha-synuclein bound to SDS micelles (at different experimental conditions)' 51167 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51167 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36584779 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; On the effect of methionine oxidation on the interplay between alpha-synuclein and synaptic-like vesicles ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Int. J. Biol. Macromol.' _Citation.Journal_name_full 'International journal of biological macromolecules' _Citation.Journal_volume 229 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1879-0003 _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 92 _Citation.Page_last 9104 _Citation.Year 2023 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'Ana Belen' 'Uceda Mayo' . . . . 51167 1 2 Juan 'Frau Munar' . . . . 51167 1 3 Bartolome 'Vilanova Canet' . . . . 51167 1 4 Miquel 'Adrover Estelrich' . . . . 51167 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51167 _Assembly.ID 1 _Assembly.Name 'Methionine-Oxidized 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 14515 _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 'Methionine-oxidized alpha-synuclein' 1 $entity_1 . . yes native no no . . . 51167 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51167 _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 ; XDVFXKGLSKAKEGVVAAAE KTKQGVAEAAGKTKEGVLYV GSKTKEGVVHGVATVAEKTK EQVTNVGGAVVTGVTAVAQK TVEGAGSIAAATGFVKKDQL GKNEEGAPQEGILEDXPVDP DNEAYEXPSEEGYQDYEPEA ; _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 yes _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 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation 'All the 4 methionine residues have been oxidized' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MHO . 51167 1 2 . ASP . 51167 1 3 . VAL . 51167 1 4 . PHE . 51167 1 5 . MHO . 51167 1 6 . LYS . 51167 1 7 . GLY . 51167 1 8 . LEU . 51167 1 9 . SER . 51167 1 10 . LYS . 51167 1 11 . ALA . 51167 1 12 . LYS . 51167 1 13 . GLU . 51167 1 14 . GLY . 51167 1 15 . VAL . 51167 1 16 . VAL . 51167 1 17 . ALA . 51167 1 18 . ALA . 51167 1 19 . ALA . 51167 1 20 . GLU . 51167 1 21 . LYS . 51167 1 22 . THR . 51167 1 23 . LYS . 51167 1 24 . GLN . 51167 1 25 . GLY . 51167 1 26 . VAL . 51167 1 27 . ALA . 51167 1 28 . GLU . 51167 1 29 . ALA . 51167 1 30 . ALA . 51167 1 31 . GLY . 51167 1 32 . LYS . 51167 1 33 . THR . 51167 1 34 . LYS . 51167 1 35 . GLU . 51167 1 36 . GLY . 51167 1 37 . VAL . 51167 1 38 . LEU . 51167 1 39 . TYR . 51167 1 40 . VAL . 51167 1 41 . GLY . 51167 1 42 . SER . 51167 1 43 . LYS . 51167 1 44 . THR . 51167 1 45 . LYS . 51167 1 46 . GLU . 51167 1 47 . GLY . 51167 1 48 . VAL . 51167 1 49 . VAL . 51167 1 50 . HIS . 51167 1 51 . GLY . 51167 1 52 . VAL . 51167 1 53 . ALA . 51167 1 54 . THR . 51167 1 55 . VAL . 51167 1 56 . ALA . 51167 1 57 . GLU . 51167 1 58 . LYS . 51167 1 59 . THR . 51167 1 60 . LYS . 51167 1 61 . GLU . 51167 1 62 . GLN . 51167 1 63 . VAL . 51167 1 64 . THR . 51167 1 65 . ASN . 51167 1 66 . VAL . 51167 1 67 . GLY . 51167 1 68 . GLY . 51167 1 69 . ALA . 51167 1 70 . VAL . 51167 1 71 . VAL . 51167 1 72 . THR . 51167 1 73 . GLY . 51167 1 74 . VAL . 51167 1 75 . THR . 51167 1 76 . ALA . 51167 1 77 . VAL . 51167 1 78 . ALA . 51167 1 79 . GLN . 51167 1 80 . LYS . 51167 1 81 . THR . 51167 1 82 . VAL . 51167 1 83 . GLU . 51167 1 84 . GLY . 51167 1 85 . ALA . 51167 1 86 . GLY . 51167 1 87 . SER . 51167 1 88 . ILE . 51167 1 89 . ALA . 51167 1 90 . ALA . 51167 1 91 . ALA . 51167 1 92 . THR . 51167 1 93 . GLY . 51167 1 94 . PHE . 51167 1 95 . VAL . 51167 1 96 . LYS . 51167 1 97 . LYS . 51167 1 98 . ASP . 51167 1 99 . GLN . 51167 1 100 . LEU . 51167 1 101 . GLY . 51167 1 102 . LYS . 51167 1 103 . ASN . 51167 1 104 . GLU . 51167 1 105 . GLU . 51167 1 106 . GLY . 51167 1 107 . ALA . 51167 1 108 . PRO . 51167 1 109 . GLN . 51167 1 110 . GLU . 51167 1 111 . GLY . 51167 1 112 . ILE . 51167 1 113 . LEU . 51167 1 114 . GLU . 51167 1 115 . ASP . 51167 1 116 . MHO . 51167 1 117 . PRO . 51167 1 118 . VAL . 51167 1 119 . ASP . 51167 1 120 . PRO . 51167 1 121 . ASP . 51167 1 122 . ASN . 51167 1 123 . GLU . 51167 1 124 . ALA . 51167 1 125 . TYR . 51167 1 126 . GLU . 51167 1 127 . MHO . 51167 1 128 . PRO . 51167 1 129 . SER . 51167 1 130 . GLU . 51167 1 131 . GLU . 51167 1 132 . GLY . 51167 1 133 . TYR . 51167 1 134 . GLN . 51167 1 135 . ASP . 51167 1 136 . TYR . 51167 1 137 . GLU . 51167 1 138 . PRO . 51167 1 139 . GLU . 51167 1 140 . ALA . 51167 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 . MHO 1 1 51167 1 . ASP 2 2 51167 1 . VAL 3 3 51167 1 . PHE 4 4 51167 1 . MHO 5 5 51167 1 . LYS 6 6 51167 1 . GLY 7 7 51167 1 . LEU 8 8 51167 1 . SER 9 9 51167 1 . LYS 10 10 51167 1 . ALA 11 11 51167 1 . LYS 12 12 51167 1 . GLU 13 13 51167 1 . GLY 14 14 51167 1 . VAL 15 15 51167 1 . VAL 16 16 51167 1 . ALA 17 17 51167 1 . ALA 18 18 51167 1 . ALA 19 19 51167 1 . GLU 20 20 51167 1 . LYS 21 21 51167 1 . THR 22 22 51167 1 . LYS 23 23 51167 1 . GLN 24 24 51167 1 . GLY 25 25 51167 1 . VAL 26 26 51167 1 . ALA 27 27 51167 1 . GLU 28 28 51167 1 . ALA 29 29 51167 1 . ALA 30 30 51167 1 . GLY 31 31 51167 1 . LYS 32 32 51167 1 . THR 33 33 51167 1 . LYS 34 34 51167 1 . GLU 35 35 51167 1 . GLY 36 36 51167 1 . VAL 37 37 51167 1 . LEU 38 38 51167 1 . TYR 39 39 51167 1 . VAL 40 40 51167 1 . GLY 41 41 51167 1 . SER 42 42 51167 1 . LYS 43 43 51167 1 . THR 44 44 51167 1 . LYS 45 45 51167 1 . GLU 46 46 51167 1 . GLY 47 47 51167 1 . VAL 48 48 51167 1 . VAL 49 49 51167 1 . HIS 50 50 51167 1 . GLY 51 51 51167 1 . VAL 52 52 51167 1 . ALA 53 53 51167 1 . THR 54 54 51167 1 . VAL 55 55 51167 1 . ALA 56 56 51167 1 . GLU 57 57 51167 1 . LYS 58 58 51167 1 . THR 59 59 51167 1 . LYS 60 60 51167 1 . GLU 61 61 51167 1 . GLN 62 62 51167 1 . VAL 63 63 51167 1 . THR 64 64 51167 1 . ASN 65 65 51167 1 . VAL 66 66 51167 1 . GLY 67 67 51167 1 . GLY 68 68 51167 1 . ALA 69 69 51167 1 . VAL 70 70 51167 1 . VAL 71 71 51167 1 . THR 72 72 51167 1 . GLY 73 73 51167 1 . VAL 74 74 51167 1 . THR 75 75 51167 1 . ALA 76 76 51167 1 . VAL 77 77 51167 1 . ALA 78 78 51167 1 . GLN 79 79 51167 1 . LYS 80 80 51167 1 . THR 81 81 51167 1 . VAL 82 82 51167 1 . GLU 83 83 51167 1 . GLY 84 84 51167 1 . ALA 85 85 51167 1 . GLY 86 86 51167 1 . SER 87 87 51167 1 . ILE 88 88 51167 1 . ALA 89 89 51167 1 . ALA 90 90 51167 1 . ALA 91 91 51167 1 . THR 92 92 51167 1 . GLY 93 93 51167 1 . PHE 94 94 51167 1 . VAL 95 95 51167 1 . LYS 96 96 51167 1 . LYS 97 97 51167 1 . ASP 98 98 51167 1 . GLN 99 99 51167 1 . LEU 100 100 51167 1 . GLY 101 101 51167 1 . LYS 102 102 51167 1 . ASN 103 103 51167 1 . GLU 104 104 51167 1 . GLU 105 105 51167 1 . GLY 106 106 51167 1 . ALA 107 107 51167 1 . PRO 108 108 51167 1 . GLN 109 109 51167 1 . GLU 110 110 51167 1 . GLY 111 111 51167 1 . ILE 112 112 51167 1 . LEU 113 113 51167 1 . GLU 114 114 51167 1 . ASP 115 115 51167 1 . MHO 116 116 51167 1 . PRO 117 117 51167 1 . VAL 118 118 51167 1 . ASP 119 119 51167 1 . PRO 120 120 51167 1 . ASP 121 121 51167 1 . ASN 122 122 51167 1 . GLU 123 123 51167 1 . ALA 124 124 51167 1 . TYR 125 125 51167 1 . GLU 126 126 51167 1 . MHO 127 127 51167 1 . PRO 128 128 51167 1 . SER 129 129 51167 1 . GLU 130 130 51167 1 . GLU 131 131 51167 1 . GLY 132 132 51167 1 . TYR 133 133 51167 1 . GLN 134 134 51167 1 . ASP 135 135 51167 1 . TYR 136 136 51167 1 . GLU 137 137 51167 1 . PRO 138 138 51167 1 . GLU 139 139 51167 1 . ALA 140 140 51167 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 51167 _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 . . . . . . . . . . . . . 51167 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 51167 _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 . . pT7-7 . . . 51167 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MHO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MHO _Chem_comp.Entry_ID 51167 _Chem_comp.ID MHO _Chem_comp.Provenance PDB _Chem_comp.Name S-OXYMETHIONINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code MHO _Chem_comp.PDB_code MHO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code M _Chem_comp.Three_letter_code MHO _Chem_comp.Number_atoms_all 21 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID MET _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H11 N O3 S' _Chem_comp.Formula_weight 165.211 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1EK0 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CS(=O)CCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.5 51167 MHO C[S@](=O)CC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.5 51167 MHO C[S@](=O)CC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.385 51167 MHO C[S](=O)CC[CH](N)C(O)=O SMILES CACTVS 3.385 51167 MHO InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1 InChI InChI 1.03 51167 MHO O=C(O)C(N)CCS(=O)C SMILES ACDLabs 10.04 51167 MHO QEFRNWWLZKMPFJ-MFXDVPHUSA-N InChIKey InChI 1.03 51167 MHO stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-4-[(S)-methylsulfinyl]butanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 51167 MHO '(2S)-2-amino-4-[(S)-methylsulfinyl]butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51167 MHO stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 16.148 . 5.104 . -8.911 . 1.650 1.888 0.097 1 . 51167 MHO CA CA CA CA . C . . S 0 . . . 1 N N . . . . 15.753 . 4.054 . -7.971 . 1.526 0.476 0.482 2 . 51167 MHO CB CB CB CB . C . . N 0 . . . 1 N N . . . . 16.264 . 2.681 . -8.427 . 0.283 -0.125 -0.176 3 . 51167 MHO CG CG CG CG . C . . N 0 . . . 1 N N . . . . 17.597 . 2.026 . -8.160 . -0.969 0.557 0.380 4 . 51167 MHO SD SD SD SD . S . . S 0 . . . 1 N N . . . . 17.469 . 0.287 . -8.812 . -2.443 -0.156 -0.401 5 . 51167 MHO CE CE CE CE . C . . N 0 . . . 1 N N . . . . 16.159 . -0.589 . -7.982 . -3.800 0.765 0.373 6 . 51167 MHO C C C C . C . . N 0 . . . 1 N N . . . . 16.193 . 4.356 . -6.540 . 2.750 -0.277 0.027 7 . 51167 MHO O O O O . O . . N 0 . . . 1 N N . . . . 15.553 . 3.955 . -5.584 . 3.450 0.178 -0.845 8 . 51167 MHO OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 17.304 . 5.070 . -6.383 . 3.061 -1.455 0.592 9 . 51167 MHO OD1 OD1 OD1 OD1 . O . . N 0 . . . 1 N N . . . . 19.140 . 0.360 . -8.730 . -2.545 -1.530 -0.055 10 . 51167 MHO H H H 1HN . H . . N 0 . . . 1 N N . . . . 15.808 . 6.016 . -8.607 . 1.735 1.984 -0.903 11 . 51167 MHO H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 15.847 . 4.888 . -9.861 . 0.872 2.428 0.447 12 . 51167 MHO HA HA HA HA . H . . N 0 . . . 1 N N . . . . 14.638 . 4.028 . -7.967 . 1.436 0.401 1.566 13 . 51167 MHO HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 15.499 . 1.949 . -8.075 . 0.332 0.029 -1.254 14 . 51167 MHO HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 16.148 . 2.676 . -9.536 . 0.240 -1.193 0.036 15 . 51167 MHO HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 18.460 . 2.593 . -8.580 . -1.018 0.403 1.457 16 . 51167 MHO HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 17.907 . 2.075 . -7.090 . -0.925 1.625 0.167 17 . 51167 MHO HE1 HE1 HE1 1HE . H . . N 0 . . . 1 N N . . . . 16.082 . -1.630 . -8.372 . -3.686 1.828 0.161 18 . 51167 MHO HE2 HE2 HE2 2HE . H . . N 0 . . . 1 N N . . . . 16.281 . -0.568 . -6.874 . -4.752 0.415 -0.027 19 . 51167 MHO HE3 HE3 HE3 3HE . H . . N 0 . . . 1 N N . . . . 15.187 . -0.046 . -8.050 . -3.779 0.606 1.451 20 . 51167 MHO HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 17.577 . 5.257 . -5.492 . 3.855 -1.901 0.267 21 . 51167 MHO stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 51167 MHO 2 . SING N H N N 2 . 51167 MHO 3 . SING N H2 N N 3 . 51167 MHO 4 . SING CA CB N N 4 . 51167 MHO 5 . SING CA C N N 5 . 51167 MHO 6 . SING CA HA N N 6 . 51167 MHO 7 . SING CB CG N N 7 . 51167 MHO 8 . SING CB HB2 N N 8 . 51167 MHO 9 . SING CB HB3 N N 9 . 51167 MHO 10 . SING CG SD N N 10 . 51167 MHO 11 . SING CG HG2 N N 11 . 51167 MHO 12 . SING CG HG3 N N 12 . 51167 MHO 13 . SING SD CE N N 13 . 51167 MHO 14 . DOUB SD OD1 N N 14 . 51167 MHO 15 . SING CE HE1 N N 15 . 51167 MHO 16 . SING CE HE2 N N 16 . 51167 MHO 17 . SING CE HE3 N N 17 . 51167 MHO 18 . DOUB C O N N 18 . 51167 MHO 19 . SING C OXT N N 19 . 51167 MHO 20 . SING OXT HXT N N 20 . 51167 MHO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51167 _Sample.ID 1 _Sample.Name 'methionine-oxidized alpha-synuclein bound to SDS micelles' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Methionine-Oxidized Alpha-Synuclein' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.18 . . mM . . . . 51167 1 2 SDS [U-2H] . . . . . . 40 . . mM . . . . 51167 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51167 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 51167 _Sample_condition_list.ID 1 _Sample_condition_list.Name 1 _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 6.5 . pH 51167 1 temperature 310 . K 51167 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51167 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51167 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51167 _Software.ID 2 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51167 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51167 _Software.ID 3 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51167 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 51167 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51167 _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 . . . . . . . . . . . . . . . . . 51167 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51167 1 3 '3D CBCACONH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51167 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51167 1 5 '3D HNCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51167 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51167 1 7 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51167 1 8 '3D C(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51167 1 9 '3D HNHA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51167 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51167 1 11 '1H-15N heteronoe' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51167 1 12 'T1/R1 relaxation' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51167 1 13 'T2/R2 relaxation' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51167 1 14 '3D HBHANH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51167 1 15 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51167 1 16 '3D 1H-13C NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51167 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 51167 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Methionine-oxidized alpha-synuclein chemical shifts' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 0.000 na indirect 0.251449530 . . . . . 51167 1 H 1 water protons . . . . ppm 4.892 internal direct 1 . . . . . 51167 1 N 15 water protons . . . . ppm 0.000 na indirect 0.101329118 . . . . . 51167 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 51167 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Methionine-oxidized alpha-synuclein chemical shifts' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51167 1 2 '3D HNCACB' . . . 51167 1 3 '3D CBCACONH' . . . 51167 1 4 '3D HNCO' . . . 51167 1 5 '3D HNCACO' . . . 51167 1 7 '3D 1H-15N TOCSY' . . . 51167 1 9 '3D HNHA' . . . 51167 1 14 '3D HBHANH' . . . 51167 1 15 '3D HBHA(CO)NH' . . . 51167 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 . . 51167 1 2 $software_2 . . 51167 1 3 $software_3 . . 51167 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 ASP HA H 1 4.739 0.000 . 1 . . . . . 2 ASP HA . 51167 1 2 . 1 . 1 2 2 ASP C C 13 176.267 0.000 . 1 . . . . . 2 ASP C . 51167 1 3 . 1 . 1 2 2 ASP CA C 13 55.411 0.000 . 1 . . . . . 2 ASP CA . 51167 1 4 . 1 . 1 2 2 ASP CB C 13 40.944 0.040 . 1 . . . . . 2 ASP CB . 51167 1 5 . 1 . 1 3 3 VAL H H 1 8.044 0.000 . 1 . . . . . 3 VAL H . 51167 1 6 . 1 . 1 3 3 VAL HA H 1 3.778 0.000 . 1 . . . . . 3 VAL HA . 51167 1 7 . 1 . 1 3 3 VAL C C 13 176.729 0.003 . 1 . . . . . 3 VAL C . 51167 1 8 . 1 . 1 3 3 VAL CA C 13 65.471 0.006 . 1 . . . . . 3 VAL CA . 51167 1 9 . 1 . 1 3 3 VAL CB C 13 31.914 0.022 . 1 . . . . . 3 VAL CB . 51167 1 10 . 1 . 1 3 3 VAL N N 15 119.307 0.015 . 1 . . . . . 3 VAL N . 51167 1 11 . 1 . 1 4 4 PHE H H 1 8.017 0.002 . 1 . . . . . 4 PHE H . 51167 1 12 . 1 . 1 4 4 PHE HA H 1 4.461 0.002 . 1 . . . . . 4 PHE HA . 51167 1 13 . 1 . 1 4 4 PHE C C 13 176.837 0.002 . 1 . . . . . 4 PHE C . 51167 1 14 . 1 . 1 4 4 PHE CA C 13 59.953 0.029 . 1 . . . . . 4 PHE CA . 51167 1 15 . 1 . 1 4 4 PHE CB C 13 38.639 0.043 . 1 . . . . . 4 PHE CB . 51167 1 16 . 1 . 1 4 4 PHE N N 15 119.013 0.025 . 1 . . . . . 4 PHE N . 51167 1 17 . 1 . 1 5 5 MHO H H 1 8.244 0.003 . 1 . . . . . 5 MET H . 51167 1 18 . 1 . 1 5 5 MHO HA H 1 4.205 0.006 . 1 . . . . . 5 MET HA . 51167 1 19 . 1 . 1 5 5 MHO C C 13 177.476 0.000 . 1 . . . . . 5 MET C . 51167 1 20 . 1 . 1 5 5 MHO CA C 13 57.663 0.000 . 1 . . . . . 5 MET CA . 51167 1 21 . 1 . 1 5 5 MHO CB C 13 25.847 0.056 . 1 . . . . . 5 MET CB . 51167 1 22 . 1 . 1 5 5 MHO N N 15 117.566 0.031 . 1 . . . . . 5 MET N . 51167 1 23 . 1 . 1 6 6 LYS H H 1 8.193 0.000 . 1 . . . . . 6 LYS H . 51167 1 24 . 1 . 1 6 6 LYS HA H 1 4.190 0.003 . 1 . . . . . 6 LYS HA . 51167 1 25 . 1 . 1 6 6 LYS C C 13 178.633 0.007 . 1 . . . . . 6 LYS C . 51167 1 26 . 1 . 1 6 6 LYS CA C 13 58.550 0.001 . 1 . . . . . 6 LYS CA . 51167 1 27 . 1 . 1 6 6 LYS CB C 13 32.460 0.046 . 1 . . . . . 6 LYS CB . 51167 1 28 . 1 . 1 6 6 LYS N N 15 119.731 0.010 . 1 . . . . . 6 LYS N . 51167 1 29 . 1 . 1 7 7 GLY H H 1 8.384 0.001 . 1 . . . . . 7 GLY H . 51167 1 30 . 1 . 1 7 7 GLY HA2 H 1 3.793 0.006 . 2 . . . . . 7 GLY HA2 . 51167 1 31 . 1 . 1 7 7 GLY HA3 H 1 3.793 0.006 . 2 . . . . . 7 GLY HA3 . 51167 1 32 . 1 . 1 7 7 GLY C C 13 174.579 0.006 . 1 . . . . . 7 GLY C . 51167 1 33 . 1 . 1 7 7 GLY CA C 13 47.176 0.015 . 1 . . . . . 7 GLY CA . 51167 1 34 . 1 . 1 7 7 GLY N N 15 108.078 0.002 . 1 . . . . . 7 GLY N . 51167 1 35 . 1 . 1 8 8 LEU H H 1 8.338 0.000 . 1 . . . . . 8 LEU H . 51167 1 36 . 1 . 1 8 8 LEU HA H 1 4.134 0.009 . 1 . . . . . 8 LEU HA . 51167 1 37 . 1 . 1 8 8 LEU C C 13 178.401 0.004 . 1 . . . . . 8 LEU C . 51167 1 38 . 1 . 1 8 8 LEU CA C 13 57.463 0.026 . 1 . . . . . 8 LEU CA . 51167 1 39 . 1 . 1 8 8 LEU CB C 13 41.645 0.023 . 1 . . . . . 8 LEU CB . 51167 1 40 . 1 . 1 8 8 LEU N N 15 121.206 0.000 . 1 . . . . . 8 LEU N . 51167 1 41 . 1 . 1 9 9 SER H H 1 7.975 0.000 . 1 . . . . . 9 SER H . 51167 1 42 . 1 . 1 9 9 SER HA H 1 4.190 0.002 . 1 . . . . . 9 SER HA . 51167 1 43 . 1 . 1 9 9 SER C C 13 176.695 0.004 . 1 . . . . . 9 SER C . 51167 1 44 . 1 . 1 9 9 SER CA C 13 61.801 0.035 . 1 . . . . . 9 SER CA . 51167 1 45 . 1 . 1 9 9 SER CB C 13 62.943 0.032 . 1 . . . . . 9 SER CB . 51167 1 46 . 1 . 1 9 9 SER N N 15 113.376 0.030 . 1 . . . . . 9 SER N . 51167 1 47 . 1 . 1 10 10 LYS H H 1 7.829 0.000 . 1 . . . . . 10 LYS H . 51167 1 48 . 1 . 1 10 10 LYS HA H 1 4.232 0.005 . 1 . . . . . 10 LYS HA . 51167 1 49 . 1 . 1 10 10 LYS C C 13 178.564 0.007 . 1 . . . . . 10 LYS C . 51167 1 50 . 1 . 1 10 10 LYS CA C 13 58.216 0.018 . 1 . . . . . 10 LYS CA . 51167 1 51 . 1 . 1 10 10 LYS CB C 13 32.037 0.057 . 1 . . . . . 10 LYS CB . 51167 1 52 . 1 . 1 10 10 LYS N N 15 121.372 0.014 . 1 . . . . . 10 LYS N . 51167 1 53 . 1 . 1 11 11 ALA H H 1 8.200 0.002 . 1 . . . . . 11 ALA H . 51167 1 54 . 1 . 1 11 11 ALA HA H 1 4.122 0.001 . 1 . . . . . 11 ALA HA . 51167 1 55 . 1 . 1 11 11 ALA C C 13 178.613 0.005 . 1 . . . . . 11 ALA C . 51167 1 56 . 1 . 1 11 11 ALA CA C 13 54.882 0.009 . 1 . . . . . 11 ALA CA . 51167 1 57 . 1 . 1 11 11 ALA CB C 13 18.413 0.033 . 1 . . . . . 11 ALA CB . 51167 1 58 . 1 . 1 11 11 ALA N N 15 122.015 0.051 . 1 . . . . . 11 ALA N . 51167 1 59 . 1 . 1 12 12 LYS H H 1 8.233 0.000 . 1 . . . . . 12 LYS H . 51167 1 60 . 1 . 1 12 12 LYS HA H 1 3.877 0.003 . 1 . . . . . 12 LYS HA . 51167 1 61 . 1 . 1 12 12 LYS C C 13 177.911 0.005 . 1 . . . . . 12 LYS C . 51167 1 62 . 1 . 1 12 12 LYS CA C 13 60.281 0.002 . 1 . . . . . 12 LYS CA . 51167 1 63 . 1 . 1 12 12 LYS CB C 13 32.236 0.003 . 1 . . . . . 12 LYS CB . 51167 1 64 . 1 . 1 12 12 LYS N N 15 116.993 0.022 . 1 . . . . . 12 LYS N . 51167 1 65 . 1 . 1 13 13 GLU H H 1 7.927 0.000 . 1 . . . . . 13 GLU H . 51167 1 66 . 1 . 1 13 13 GLU HA H 1 4.042 0.000 . 1 . . . . . 13 GLU HA . 51167 1 67 . 1 . 1 13 13 GLU C C 13 179.570 0.000 . 1 . . . . . 13 GLU C . 51167 1 68 . 1 . 1 13 13 GLU CA C 13 59.227 0.004 . 1 . . . . . 13 GLU CA . 51167 1 69 . 1 . 1 13 13 GLU CB C 13 29.395 0.064 . 1 . . . . . 13 GLU CB . 51167 1 70 . 1 . 1 13 13 GLU N N 15 117.067 0.009 . 1 . . . . . 13 GLU N . 51167 1 71 . 1 . 1 14 14 GLY H H 1 8.258 0.001 . 1 . . . . . 14 GLY H . 51167 1 72 . 1 . 1 14 14 GLY HA2 H 1 4.043 0.003 . 2 . . . . . 14 GLY HA2 . 51167 1 73 . 1 . 1 14 14 GLY HA3 H 1 3.796 0.003 . 2 . . . . . 14 GLY HA3 . 51167 1 74 . 1 . 1 14 14 GLY C C 13 175.378 0.003 . 1 . . . . . 14 GLY C . 51167 1 75 . 1 . 1 14 14 GLY CA C 13 47.096 0.014 . 1 . . . . . 14 GLY CA . 51167 1 76 . 1 . 1 14 14 GLY N N 15 107.592 0.026 . 1 . . . . . 14 GLY N . 51167 1 77 . 1 . 1 15 15 VAL H H 1 8.257 0.000 . 1 . . . . . 15 VAL H . 51167 1 78 . 1 . 1 15 15 VAL HA H 1 3.755 0.001 . 1 . . . . . 15 VAL HA . 51167 1 79 . 1 . 1 15 15 VAL C C 13 177.176 0.003 . 1 . . . . . 15 VAL C . 51167 1 80 . 1 . 1 15 15 VAL CA C 13 66.515 0.018 . 1 . . . . . 15 VAL CA . 51167 1 81 . 1 . 1 15 15 VAL CB C 13 31.663 0.012 . 1 . . . . . 15 VAL CB . 51167 1 82 . 1 . 1 15 15 VAL N N 15 121.512 0.012 . 1 . . . . . 15 VAL N . 51167 1 83 . 1 . 1 16 16 VAL H H 1 7.974 0.002 . 1 . . . . . 16 VAL H . 51167 1 84 . 1 . 1 16 16 VAL HA H 1 3.651 0.001 . 1 . . . . . 16 VAL HA . 51167 1 85 . 1 . 1 16 16 VAL C C 13 178.258 0.013 . 1 . . . . . 16 VAL C . 51167 1 86 . 1 . 1 16 16 VAL CA C 13 66.727 0.021 . 1 . . . . . 16 VAL CA . 51167 1 87 . 1 . 1 16 16 VAL CB C 13 31.662 0.040 . 1 . . . . . 16 VAL CB . 51167 1 88 . 1 . 1 16 16 VAL N N 15 119.486 0.032 . 1 . . . . . 16 VAL N . 51167 1 89 . 1 . 1 17 17 ALA H H 1 7.892 0.002 . 1 . . . . . 17 ALA H . 51167 1 90 . 1 . 1 17 17 ALA HA H 1 4.251 0.001 . 1 . . . . . 17 ALA HA . 51167 1 91 . 1 . 1 17 17 ALA C C 13 180.447 0.001 . 1 . . . . . 17 ALA C . 51167 1 92 . 1 . 1 17 17 ALA CA C 13 54.752 0.028 . 1 . . . . . 17 ALA CA . 51167 1 93 . 1 . 1 17 17 ALA CB C 13 18.232 0.043 . 1 . . . . . 17 ALA CB . 51167 1 94 . 1 . 1 17 17 ALA N N 15 121.577 0.003 . 1 . . . . . 17 ALA N . 51167 1 95 . 1 . 1 18 18 ALA H H 1 8.160 0.001 . 1 . . . . . 18 ALA H . 51167 1 96 . 1 . 1 18 18 ALA HA H 1 4.164 0.001 . 1 . . . . . 18 ALA HA . 51167 1 97 . 1 . 1 18 18 ALA C C 13 179.949 0.003 . 1 . . . . . 18 ALA C . 51167 1 98 . 1 . 1 18 18 ALA CA C 13 54.524 0.040 . 1 . . . . . 18 ALA CA . 51167 1 99 . 1 . 1 18 18 ALA CB C 13 18.583 0.070 . 1 . . . . . 18 ALA CB . 51167 1 100 . 1 . 1 18 18 ALA N N 15 120.836 0.003 . 1 . . . . . 18 ALA N . 51167 1 101 . 1 . 1 19 19 ALA H H 1 8.564 0.000 . 1 . . . . . 19 ALA H . 51167 1 102 . 1 . 1 19 19 ALA HA H 1 4.037 0.006 . 1 . . . . . 19 ALA HA . 51167 1 103 . 1 . 1 19 19 ALA C C 13 179.190 0.002 . 1 . . . . . 19 ALA C . 51167 1 104 . 1 . 1 19 19 ALA CA C 13 55.256 0.018 . 1 . . . . . 19 ALA CA . 51167 1 105 . 1 . 1 19 19 ALA CB C 13 18.409 0.042 . 1 . . . . . 19 ALA CB . 51167 1 106 . 1 . 1 19 19 ALA N N 15 122.597 0.027 . 1 . . . . . 19 ALA N . 51167 1 107 . 1 . 1 20 20 GLU H H 1 8.206 0.000 . 1 . . . . . 20 GLU H . 51167 1 108 . 1 . 1 20 20 GLU HA H 1 4.046 0.008 . 1 . . . . . 20 GLU HA . 51167 1 109 . 1 . 1 20 20 GLU C C 13 178.875 0.000 . 1 . . . . . 20 GLU C . 51167 1 110 . 1 . 1 20 20 GLU CA C 13 59.254 0.008 . 1 . . . . . 20 GLU CA . 51167 1 111 . 1 . 1 20 20 GLU CB C 13 29.370 0.053 . 1 . . . . . 20 GLU CB . 51167 1 112 . 1 . 1 20 20 GLU N N 15 117.850 0.013 . 1 . . . . . 20 GLU N . 51167 1 113 . 1 . 1 21 21 LYS H H 1 7.946 0.000 . 1 . . . . . 21 LYS H . 51167 1 114 . 1 . 1 21 21 LYS HA H 1 4.183 0.003 . 1 . . . . . 21 LYS HA . 51167 1 115 . 1 . 1 21 21 LYS C C 13 178.760 0.000 . 1 . . . . . 21 LYS C . 51167 1 116 . 1 . 1 21 21 LYS CA C 13 58.658 0.006 . 1 . . . . . 21 LYS CA . 51167 1 117 . 1 . 1 21 21 LYS CB C 13 32.792 0.023 . 1 . . . . . 21 LYS CB . 51167 1 118 . 1 . 1 21 21 LYS N N 15 118.638 0.028 . 1 . . . . . 21 LYS N . 51167 1 119 . 1 . 1 22 22 THR H H 1 8.040 0.001 . 1 . . . . . 22 THR H . 51167 1 120 . 1 . 1 22 22 THR HA H 1 4.086 0.004 . 1 . . . . . 22 THR HA . 51167 1 121 . 1 . 1 22 22 THR C C 13 175.861 0.008 . 1 . . . . . 22 THR C . 51167 1 122 . 1 . 1 22 22 THR CA C 13 65.754 0.033 . 1 . . . . . 22 THR CA . 51167 1 123 . 1 . 1 22 22 THR CB C 13 68.923 0.057 . 1 . . . . . 22 THR CB . 51167 1 124 . 1 . 1 22 22 THR N N 15 114.745 0.025 . 1 . . . . . 22 THR N . 51167 1 125 . 1 . 1 23 23 LYS H H 1 8.211 0.001 . 1 . . . . . 23 LYS H . 51167 1 126 . 1 . 1 23 23 LYS HA H 1 3.969 0.001 . 1 . . . . . 23 LYS HA . 51167 1 127 . 1 . 1 23 23 LYS C C 13 178.089 0.002 . 1 . . . . . 23 LYS C . 51167 1 128 . 1 . 1 23 23 LYS CA C 13 59.709 0.005 . 1 . . . . . 23 LYS CA . 51167 1 129 . 1 . 1 23 23 LYS CB C 13 32.349 0.066 . 1 . . . . . 23 LYS CB . 51167 1 130 . 1 . 1 23 23 LYS N N 15 121.028 0.008 . 1 . . . . . 23 LYS N . 51167 1 131 . 1 . 1 24 24 GLN H H 1 7.947 0.000 . 1 . . . . . 24 GLN H . 51167 1 132 . 1 . 1 24 24 GLN HA H 1 4.197 0.004 . 1 . . . . . 24 GLN HA . 51167 1 133 . 1 . 1 24 24 GLN C C 13 177.937 0.001 . 1 . . . . . 24 GLN C . 51167 1 134 . 1 . 1 24 24 GLN CA C 13 58.179 0.003 . 1 . . . . . 24 GLN CA . 51167 1 135 . 1 . 1 24 24 GLN CB C 13 28.497 0.042 . 1 . . . . . 24 GLN CB . 51167 1 136 . 1 . 1 24 24 GLN N N 15 117.274 0.004 . 1 . . . . . 24 GLN N . 51167 1 137 . 1 . 1 25 25 GLY H H 1 8.177 0.000 . 1 . . . . . 25 GLY H . 51167 1 138 . 1 . 1 25 25 GLY HA2 H 1 4.027 0.000 . 2 . . . . . 25 GLY HA2 . 51167 1 139 . 1 . 1 25 25 GLY HA3 H 1 3.949 0.000 . 2 . . . . . 25 GLY HA3 . 51167 1 140 . 1 . 1 25 25 GLY C C 13 175.837 0.000 . 1 . . . . . 25 GLY C . 51167 1 141 . 1 . 1 25 25 GLY CA C 13 46.635 0.003 . 1 . . . . . 25 GLY CA . 51167 1 142 . 1 . 1 25 25 GLY N N 15 108.054 0.020 . 1 . . . . . 25 GLY N . 51167 1 143 . 1 . 1 26 26 VAL H H 1 8.218 0.001 . 1 . . . . . 26 VAL H . 51167 1 144 . 1 . 1 26 26 VAL HA H 1 3.834 0.003 . 1 . . . . . 26 VAL HA . 51167 1 145 . 1 . 1 26 26 VAL C C 13 176.937 0.002 . 1 . . . . . 26 VAL C . 51167 1 146 . 1 . 1 26 26 VAL CA C 13 65.540 0.014 . 1 . . . . . 26 VAL CA . 51167 1 147 . 1 . 1 26 26 VAL CB C 13 31.751 0.010 . 1 . . . . . 26 VAL CB . 51167 1 148 . 1 . 1 26 26 VAL N N 15 120.606 0.020 . 1 . . . . . 26 VAL N . 51167 1 149 . 1 . 1 27 27 ALA H H 1 8.038 0.000 . 1 . . . . . 27 ALA H . 51167 1 150 . 1 . 1 27 27 ALA HA H 1 4.131 0.002 . 1 . . . . . 27 ALA HA . 51167 1 151 . 1 . 1 27 27 ALA C C 13 180.109 0.004 . 1 . . . . . 27 ALA C . 51167 1 152 . 1 . 1 27 27 ALA CA C 13 54.978 0.009 . 1 . . . . . 27 ALA CA . 51167 1 153 . 1 . 1 27 27 ALA CB C 13 18.383 0.050 . 1 . . . . . 27 ALA CB . 51167 1 154 . 1 . 1 27 27 ALA N N 15 122.399 0.030 . 1 . . . . . 27 ALA N . 51167 1 155 . 1 . 1 28 28 GLU H H 1 8.058 0.000 . 1 . . . . . 28 GLU H . 51167 1 156 . 1 . 1 28 28 GLU HA H 1 4.172 0.002 . 1 . . . . . 28 GLU HA . 51167 1 157 . 1 . 1 28 28 GLU C C 13 178.112 0.007 . 1 . . . . . 28 GLU C . 51167 1 158 . 1 . 1 28 28 GLU CA C 13 58.280 0.008 . 1 . . . . . 28 GLU CA . 51167 1 159 . 1 . 1 28 28 GLU CB C 13 29.580 0.017 . 1 . . . . . 28 GLU CB . 51167 1 160 . 1 . 1 28 28 GLU N N 15 117.534 0.019 . 1 . . . . . 28 GLU N . 51167 1 161 . 1 . 1 29 29 ALA H H 1 7.959 0.001 . 1 . . . . . 29 ALA H . 51167 1 162 . 1 . 1 29 29 ALA HA H 1 4.216 0.002 . 1 . . . . . 29 ALA HA . 51167 1 163 . 1 . 1 29 29 ALA C C 13 178.889 0.006 . 1 . . . . . 29 ALA C . 51167 1 164 . 1 . 1 29 29 ALA CA C 13 54.183 0.003 . 1 . . . . . 29 ALA CA . 51167 1 165 . 1 . 1 29 29 ALA CB C 13 18.790 0.020 . 1 . . . . . 29 ALA CB . 51167 1 166 . 1 . 1 29 29 ALA N N 15 122.556 0.026 . 1 . . . . . 29 ALA N . 51167 1 167 . 1 . 1 30 30 ALA H H 1 8.331 0.002 . 1 . . . . . 30 ALA H . 51167 1 168 . 1 . 1 30 30 ALA HA H 1 4.157 0.002 . 1 . . . . . 30 ALA HA . 51167 1 169 . 1 . 1 30 30 ALA C C 13 178.984 0.000 . 1 . . . . . 30 ALA C . 51167 1 170 . 1 . 1 30 30 ALA CA C 13 54.253 0.000 . 1 . . . . . 30 ALA CA . 51167 1 171 . 1 . 1 30 30 ALA CB C 13 18.715 0.045 . 1 . . . . . 30 ALA CB . 51167 1 172 . 1 . 1 30 30 ALA N N 15 120.822 0.006 . 1 . . . . . 30 ALA N . 51167 1 173 . 1 . 1 31 31 GLY H H 1 8.120 0.000 . 1 . . . . . 31 GLY H . 51167 1 174 . 1 . 1 31 31 GLY HA2 H 1 3.980 0.003 . 2 . . . . . 31 GLY HA2 . 51167 1 175 . 1 . 1 31 31 GLY HA3 H 1 3.980 0.003 . 2 . . . . . 31 GLY HA3 . 51167 1 176 . 1 . 1 31 31 GLY C C 13 175.345 0.001 . 1 . . . . . 31 GLY C . 51167 1 177 . 1 . 1 31 31 GLY CA C 13 46.410 0.001 . 1 . . . . . 31 GLY CA . 51167 1 178 . 1 . 1 31 31 GLY N N 15 106.061 0.000 . 1 . . . . . 31 GLY N . 51167 1 179 . 1 . 1 32 32 LYS H H 1 7.891 0.001 . 1 . . . . . 32 LYS H . 51167 1 180 . 1 . 1 32 32 LYS HA H 1 4.357 0.003 . 1 . . . . . 32 LYS HA . 51167 1 181 . 1 . 1 32 32 LYS C C 13 177.574 0.002 . 1 . . . . . 32 LYS C . 51167 1 182 . 1 . 1 32 32 LYS CA C 13 57.251 0.020 . 1 . . . . . 32 LYS CA . 51167 1 183 . 1 . 1 32 32 LYS CB C 13 32.845 0.014 . 1 . . . . . 32 LYS CB . 51167 1 184 . 1 . 1 32 32 LYS N N 15 120.115 0.028 . 1 . . . . . 32 LYS N . 51167 1 185 . 1 . 1 33 33 THR H H 1 7.958 0.000 . 1 . . . . . 33 THR H . 51167 1 186 . 1 . 1 33 33 THR HA H 1 4.243 0.000 . 1 . . . . . 33 THR HA . 51167 1 187 . 1 . 1 33 33 THR C C 13 175.453 0.000 . 1 . . . . . 33 THR C . 51167 1 188 . 1 . 1 33 33 THR CA C 13 63.949 0.019 . 1 . . . . . 33 THR CA . 51167 1 189 . 1 . 1 33 33 THR CB C 13 69.470 0.041 . 1 . . . . . 33 THR CB . 51167 1 190 . 1 . 1 33 33 THR N N 15 113.638 0.030 . 1 . . . . . 33 THR N . 51167 1 191 . 1 . 1 34 34 LYS H H 1 8.128 0.004 . 1 . . . . . 34 LYS H . 51167 1 192 . 1 . 1 34 34 LYS HA H 1 4.121 0.001 . 1 . . . . . 34 LYS HA . 51167 1 193 . 1 . 1 34 34 LYS C C 13 177.154 0.001 . 1 . . . . . 34 LYS C . 51167 1 194 . 1 . 1 34 34 LYS CA C 13 58.293 0.030 . 1 . . . . . 34 LYS CA . 51167 1 195 . 1 . 1 34 34 LYS CB C 13 32.465 0.046 . 1 . . . . . 34 LYS CB . 51167 1 196 . 1 . 1 34 34 LYS N N 15 121.534 0.033 . 1 . . . . . 34 LYS N . 51167 1 197 . 1 . 1 35 35 GLU H H 1 8.104 0.000 . 1 . . . . . 35 GLU H . 51167 1 198 . 1 . 1 35 35 GLU HA H 1 4.183 0.003 . 1 . . . . . 35 GLU HA . 51167 1 199 . 1 . 1 35 35 GLU C C 13 177.969 0.001 . 1 . . . . . 35 GLU C . 51167 1 200 . 1 . 1 35 35 GLU CA C 13 58.065 0.016 . 1 . . . . . 35 GLU CA . 51167 1 201 . 1 . 1 35 35 GLU CB C 13 29.820 0.030 . 1 . . . . . 35 GLU CB . 51167 1 202 . 1 . 1 35 35 GLU N N 15 118.334 0.024 . 1 . . . . . 35 GLU N . 51167 1 203 . 1 . 1 36 36 GLY H H 1 8.166 0.000 . 1 . . . . . 36 GLY H . 51167 1 204 . 1 . 1 36 36 GLY HA2 H 1 3.975 0.005 . 2 . . . . . 36 GLY HA2 . 51167 1 205 . 1 . 1 36 36 GLY HA3 H 1 3.975 0.005 . 2 . . . . . 36 GLY HA3 . 51167 1 206 . 1 . 1 36 36 GLY C C 13 174.647 0.002 . 1 . . . . . 36 GLY C . 51167 1 207 . 1 . 1 36 36 GLY CA C 13 46.264 0.021 . 1 . . . . . 36 GLY CA . 51167 1 208 . 1 . 1 36 36 GLY N N 15 108.527 0.027 . 1 . . . . . 36 GLY N . 51167 1 209 . 1 . 1 37 37 VAL H H 1 7.925 0.000 . 1 . . . . . 37 VAL H . 51167 1 210 . 1 . 1 37 37 VAL HA H 1 3.968 0.008 . 1 . . . . . 37 VAL HA . 51167 1 211 . 1 . 1 37 37 VAL C C 13 176.501 0.001 . 1 . . . . . 37 VAL C . 51167 1 212 . 1 . 1 37 37 VAL CA C 13 64.186 0.060 . 1 . . . . . 37 VAL CA . 51167 1 213 . 1 . 1 37 37 VAL CB C 13 32.323 0.061 . 1 . . . . . 37 VAL CB . 51167 1 214 . 1 . 1 37 37 VAL N N 15 119.222 0.020 . 1 . . . . . 37 VAL N . 51167 1 215 . 1 . 1 38 38 LEU H H 1 8.015 0.001 . 1 . . . . . 38 LEU H . 51167 1 216 . 1 . 1 38 38 LEU HA H 1 4.322 0.000 . 1 . . . . . 38 LEU HA . 51167 1 217 . 1 . 1 38 38 LEU C C 13 177.598 0.001 . 1 . . . . . 38 LEU C . 51167 1 218 . 1 . 1 38 38 LEU CA C 13 56.472 0.032 . 1 . . . . . 38 LEU CA . 51167 1 219 . 1 . 1 38 38 LEU CB C 13 42.135 0.046 . 1 . . . . . 38 LEU CB . 51167 1 220 . 1 . 1 38 38 LEU N N 15 121.424 0.024 . 1 . . . . . 38 LEU N . 51167 1 221 . 1 . 1 39 39 TYR H H 1 7.955 0.003 . 1 . . . . . 39 TYR H . 51167 1 222 . 1 . 1 39 39 TYR HA H 1 4.495 0.000 . 1 . . . . . 39 TYR HA . 51167 1 223 . 1 . 1 39 39 TYR C C 13 176.697 0.003 . 1 . . . . . 39 TYR C . 51167 1 224 . 1 . 1 39 39 TYR CA C 13 59.396 0.004 . 1 . . . . . 39 TYR CA . 51167 1 225 . 1 . 1 39 39 TYR CB C 13 38.830 0.061 . 1 . . . . . 39 TYR CB . 51167 1 226 . 1 . 1 39 39 TYR N N 15 119.940 0.033 . 1 . . . . . 39 TYR N . 51167 1 227 . 1 . 1 40 40 VAL H H 1 8.012 0.001 . 1 . . . . . 40 VAL H . 51167 1 228 . 1 . 1 40 40 VAL HA H 1 3.860 0.002 . 1 . . . . . 40 VAL HA . 51167 1 229 . 1 . 1 40 40 VAL C C 13 177.374 0.002 . 1 . . . . . 40 VAL C . 51167 1 230 . 1 . 1 40 40 VAL CA C 13 63.875 0.025 . 1 . . . . . 40 VAL CA . 51167 1 231 . 1 . 1 40 40 VAL CB C 13 31.948 0.005 . 1 . . . . . 40 VAL CB . 51167 1 232 . 1 . 1 40 40 VAL N N 15 119.705 0.000 . 1 . . . . . 40 VAL N . 51167 1 233 . 1 . 1 41 41 GLY H H 1 7.997 0.000 . 1 . . . . . 41 GLY H . 51167 1 234 . 1 . 1 41 41 GLY HA2 H 1 3.888 0.004 . 2 . . . . . 41 GLY HA2 . 51167 1 235 . 1 . 1 41 41 GLY HA3 H 1 3.888 0.004 . 2 . . . . . 41 GLY HA3 . 51167 1 236 . 1 . 1 41 41 GLY C C 13 174.535 0.001 . 1 . . . . . 41 GLY C . 51167 1 237 . 1 . 1 41 41 GLY CA C 13 46.455 0.028 . 1 . . . . . 41 GLY CA . 51167 1 238 . 1 . 1 41 41 GLY N N 15 109.339 0.031 . 1 . . . . . 41 GLY N . 51167 1 239 . 1 . 1 42 42 SER H H 1 8.141 0.000 . 1 . . . . . 42 SER H . 51167 1 240 . 1 . 1 42 42 SER HA H 1 4.364 0.001 . 1 . . . . . 42 SER HA . 51167 1 241 . 1 . 1 42 42 SER C C 13 175.473 0.000 . 1 . . . . . 42 SER C . 51167 1 242 . 1 . 1 42 42 SER CA C 13 60.085 0.011 . 1 . . . . . 42 SER CA . 51167 1 243 . 1 . 1 42 42 SER CB C 13 63.608 0.055 . 1 . . . . . 42 SER CB . 51167 1 244 . 1 . 1 42 42 SER N N 15 115.482 0.024 . 1 . . . . . 42 SER N . 51167 1 245 . 1 . 1 43 43 LYS H H 1 7.931 0.002 . 1 . . . . . 43 LYS H . 51167 1 246 . 1 . 1 43 43 LYS HA H 1 4.409 0.001 . 1 . . . . . 43 LYS HA . 51167 1 247 . 1 . 1 43 43 LYS C C 13 177.061 0.000 . 1 . . . . . 43 LYS C . 51167 1 248 . 1 . 1 43 43 LYS CA C 13 56.793 0.010 . 1 . . . . . 43 LYS CA . 51167 1 249 . 1 . 1 43 43 LYS CB C 13 32.633 0.060 . 1 . . . . . 43 LYS CB . 51167 1 250 . 1 . 1 43 43 LYS N N 15 121.568 0.009 . 1 . . . . . 43 LYS N . 51167 1 251 . 1 . 1 44 44 THR H H 1 7.909 0.000 . 1 . . . . . 44 THR H . 51167 1 252 . 1 . 1 44 44 THR HA H 1 4.424 0.004 . 1 . . . . . 44 THR HA . 51167 1 253 . 1 . 1 44 44 THR C C 13 175.161 0.001 . 1 . . . . . 44 THR C . 51167 1 254 . 1 . 1 44 44 THR CA C 13 62.309 0.006 . 1 . . . . . 44 THR CA . 51167 1 255 . 1 . 1 44 44 THR CB C 13 70.761 0.024 . 1 . . . . . 44 THR CB . 51167 1 256 . 1 . 1 44 44 THR N N 15 111.832 0.000 . 1 . . . . . 44 THR N . 51167 1 257 . 1 . 1 45 45 LYS H H 1 8.294 0.000 . 1 . . . . . 45 LYS H . 51167 1 258 . 1 . 1 45 45 LYS HA H 1 3.956 0.017 . 1 . . . . . 45 LYS HA . 51167 1 259 . 1 . 1 45 45 LYS C C 13 177.320 0.002 . 1 . . . . . 45 LYS C . 51167 1 260 . 1 . 1 45 45 LYS CA C 13 59.889 0.020 . 1 . . . . . 45 LYS CA . 51167 1 261 . 1 . 1 45 45 LYS CB C 13 32.299 0.036 . 1 . . . . . 45 LYS CB . 51167 1 262 . 1 . 1 45 45 LYS N N 15 121.637 0.026 . 1 . . . . . 45 LYS N . 51167 1 263 . 1 . 1 46 46 GLU H H 1 8.347 0.002 . 1 . . . . . 46 GLU H . 51167 1 264 . 1 . 1 46 46 GLU HA H 1 4.050 0.003 . 1 . . . . . 46 GLU HA . 51167 1 265 . 1 . 1 46 46 GLU C C 13 178.639 0.001 . 1 . . . . . 46 GLU C . 51167 1 266 . 1 . 1 46 46 GLU CA C 13 59.049 0.042 . 1 . . . . . 46 GLU CA . 51167 1 267 . 1 . 1 46 46 GLU CB C 13 29.612 0.043 . 1 . . . . . 46 GLU CB . 51167 1 268 . 1 . 1 46 46 GLU N N 15 117.339 0.026 . 1 . . . . . 46 GLU N . 51167 1 269 . 1 . 1 47 47 GLY H H 1 8.141 0.001 . 1 . . . . . 47 GLY H . 51167 1 270 . 1 . 1 47 47 GLY HA2 H 1 3.990 0.000 . 2 . . . . . 47 GLY HA2 . 51167 1 271 . 1 . 1 47 47 GLY HA3 H 1 3.990 0.000 . 2 . . . . . 47 GLY HA3 . 51167 1 272 . 1 . 1 47 47 GLY C C 13 176.461 0.004 . 1 . . . . . 47 GLY C . 51167 1 273 . 1 . 1 47 47 GLY CA C 13 46.821 0.000 . 1 . . . . . 47 GLY CA . 51167 1 274 . 1 . 1 47 47 GLY N N 15 108.232 0.029 . 1 . . . . . 47 GLY N . 51167 1 275 . 1 . 1 48 48 VAL H H 1 8.165 0.000 . 1 . . . . . 48 VAL H . 51167 1 276 . 1 . 1 48 48 VAL HA H 1 3.834 0.001 . 1 . . . . . 48 VAL HA . 51167 1 277 . 1 . 1 48 48 VAL C C 13 177.283 0.001 . 1 . . . . . 48 VAL C . 51167 1 278 . 1 . 1 48 48 VAL CA C 13 66.172 0.004 . 1 . . . . . 48 VAL CA . 51167 1 279 . 1 . 1 48 48 VAL CB C 13 31.727 0.056 . 1 . . . . . 48 VAL CB . 51167 1 280 . 1 . 1 48 48 VAL N N 15 121.977 0.010 . 1 . . . . . 48 VAL N . 51167 1 281 . 1 . 1 49 49 VAL H H 1 8.226 0.000 . 1 . . . . . 49 VAL H . 51167 1 282 . 1 . 1 49 49 VAL HA H 1 3.626 0.003 . 1 . . . . . 49 VAL HA . 51167 1 283 . 1 . 1 49 49 VAL C C 13 177.691 0.000 . 1 . . . . . 49 VAL C . 51167 1 284 . 1 . 1 49 49 VAL CA C 13 66.832 0.029 . 1 . . . . . 49 VAL CA . 51167 1 285 . 1 . 1 49 49 VAL CB C 13 31.666 0.013 . 1 . . . . . 49 VAL CB . 51167 1 286 . 1 . 1 49 49 VAL N N 15 119.017 0.030 . 1 . . . . . 49 VAL N . 51167 1 287 . 1 . 1 50 50 HIS H H 1 8.151 0.002 . 1 . . . . . 50 HIS H . 51167 1 288 . 1 . 1 50 50 HIS HA H 1 4.512 0.001 . 1 . . . . . 50 HIS HA . 51167 1 289 . 1 . 1 50 50 HIS C C 13 177.501 0.000 . 1 . . . . . 50 HIS C . 51167 1 290 . 1 . 1 50 50 HIS CA C 13 58.368 0.048 . 1 . . . . . 50 HIS CA . 51167 1 291 . 1 . 1 50 50 HIS CB C 13 28.462 0.026 . 1 . . . . . 50 HIS CB . 51167 1 292 . 1 . 1 50 50 HIS N N 15 116.918 0.020 . 1 . . . . . 50 HIS N . 51167 1 293 . 1 . 1 51 51 GLY H H 1 8.421 0.000 . 1 . . . . . 51 GLY H . 51167 1 294 . 1 . 1 51 51 GLY HA2 H 1 3.980 0.001 . 2 . . . . . 51 GLY HA2 . 51167 1 295 . 1 . 1 51 51 GLY HA3 H 1 3.834 0.001 . 2 . . . . . 51 GLY HA3 . 51167 1 296 . 1 . 1 51 51 GLY C C 13 175.236 0.006 . 1 . . . . . 51 GLY C . 51167 1 297 . 1 . 1 51 51 GLY CA C 13 47.326 0.031 . 1 . . . . . 51 GLY CA . 51167 1 298 . 1 . 1 51 51 GLY N N 15 109.543 0.022 . 1 . . . . . 51 GLY N . 51167 1 299 . 1 . 1 52 52 VAL H H 1 8.475 0.000 . 1 . . . . . 52 VAL H . 51167 1 300 . 1 . 1 52 52 VAL HA H 1 3.659 0.001 . 1 . . . . . 52 VAL HA . 51167 1 301 . 1 . 1 52 52 VAL C C 13 177.092 0.000 . 1 . . . . . 52 VAL C . 51167 1 302 . 1 . 1 52 52 VAL CA C 13 66.465 0.058 . 1 . . . . . 52 VAL CA . 51167 1 303 . 1 . 1 52 52 VAL CB C 13 31.425 0.050 . 1 . . . . . 52 VAL CB . 51167 1 304 . 1 . 1 52 52 VAL N N 15 121.198 0.005 . 1 . . . . . 52 VAL N . 51167 1 305 . 1 . 1 53 53 ALA H H 1 8.172 0.001 . 1 . . . . . 53 ALA H . 51167 1 306 . 1 . 1 53 53 ALA HA H 1 4.074 0.010 . 1 . . . . . 53 ALA HA . 51167 1 307 . 1 . 1 53 53 ALA C C 13 180.294 0.002 . 1 . . . . . 53 ALA C . 51167 1 308 . 1 . 1 53 53 ALA CA C 13 55.310 0.011 . 1 . . . . . 53 ALA CA . 51167 1 309 . 1 . 1 53 53 ALA CB C 13 18.266 0.054 . 1 . . . . . 53 ALA CB . 51167 1 310 . 1 . 1 53 53 ALA N N 15 121.467 0.036 . 1 . . . . . 53 ALA N . 51167 1 311 . 1 . 1 54 54 THR H H 1 7.926 0.000 . 1 . . . . . 54 THR H . 51167 1 312 . 1 . 1 54 54 THR HA H 1 4.034 0.000 . 1 . . . . . 54 THR HA . 51167 1 313 . 1 . 1 54 54 THR C C 13 176.455 0.000 . 1 . . . . . 54 THR C . 51167 1 314 . 1 . 1 54 54 THR CA C 13 66.215 0.044 . 1 . . . . . 54 THR CA . 51167 1 315 . 1 . 1 54 54 THR CB C 13 68.888 0.019 . 1 . . . . . 54 THR CB . 51167 1 316 . 1 . 1 54 54 THR N N 15 114.162 0.028 . 1 . . . . . 54 THR N . 51167 1 317 . 1 . 1 55 55 VAL H H 1 7.934 0.001 . 1 . . . . . 55 VAL H . 51167 1 318 . 1 . 1 55 55 VAL HA H 1 3.736 0.003 . 1 . . . . . 55 VAL HA . 51167 1 319 . 1 . 1 55 55 VAL C C 13 178.538 0.009 . 1 . . . . . 55 VAL C . 51167 1 320 . 1 . 1 55 55 VAL CA C 13 66.031 0.004 . 1 . . . . . 55 VAL CA . 51167 1 321 . 1 . 1 55 55 VAL CB C 13 31.684 0.020 . 1 . . . . . 55 VAL CB . 51167 1 322 . 1 . 1 55 55 VAL N N 15 121.544 0.029 . 1 . . . . . 55 VAL N . 51167 1 323 . 1 . 1 56 56 ALA H H 1 8.742 0.000 . 1 . . . . . 56 ALA H . 51167 1 324 . 1 . 1 56 56 ALA HA H 1 4.000 0.016 . 1 . . . . . 56 ALA HA . 51167 1 325 . 1 . 1 56 56 ALA C C 13 178.797 0.004 . 1 . . . . . 56 ALA C . 51167 1 326 . 1 . 1 56 56 ALA CA C 13 55.586 0.020 . 1 . . . . . 56 ALA CA . 51167 1 327 . 1 . 1 56 56 ALA CB C 13 18.379 0.064 . 1 . . . . . 56 ALA CB . 51167 1 328 . 1 . 1 56 56 ALA N N 15 124.772 0.003 . 1 . . . . . 56 ALA N . 51167 1 329 . 1 . 1 57 57 GLU H H 1 8.030 0.000 . 1 . . . . . 57 GLU H . 51167 1 330 . 1 . 1 57 57 GLU HA H 1 4.022 0.012 . 1 . . . . . 57 GLU HA . 51167 1 331 . 1 . 1 57 57 GLU C C 13 178.962 0.003 . 1 . . . . . 57 GLU C . 51167 1 332 . 1 . 1 57 57 GLU CA C 13 59.408 0.023 . 1 . . . . . 57 GLU CA . 51167 1 333 . 1 . 1 57 57 GLU CB C 13 29.508 0.054 . 1 . . . . . 57 GLU CB . 51167 1 334 . 1 . 1 57 57 GLU N N 15 117.534 0.019 . 1 . . . . . 57 GLU N . 51167 1 335 . 1 . 1 58 58 LYS H H 1 7.975 0.004 . 1 . . . . . 58 LYS H . 51167 1 336 . 1 . 1 58 58 LYS HA H 1 4.203 0.001 . 1 . . . . . 58 LYS HA . 51167 1 337 . 1 . 1 58 58 LYS C C 13 178.775 0.003 . 1 . . . . . 58 LYS C . 51167 1 338 . 1 . 1 58 58 LYS CA C 13 58.447 0.024 . 1 . . . . . 58 LYS CA . 51167 1 339 . 1 . 1 58 58 LYS CB C 13 32.462 0.040 . 1 . . . . . 58 LYS CB . 51167 1 340 . 1 . 1 58 58 LYS N N 15 118.296 0.044 . 1 . . . . . 58 LYS N . 51167 1 341 . 1 . 1 59 59 THR H H 1 8.151 0.000 . 1 . . . . . 59 THR H . 51167 1 342 . 1 . 1 59 59 THR HA H 1 4.040 0.009 . 1 . . . . . 59 THR HA . 51167 1 343 . 1 . 1 59 59 THR C C 13 176.125 0.002 . 1 . . . . . 59 THR C . 51167 1 344 . 1 . 1 59 59 THR CA C 13 66.237 0.018 . 1 . . . . . 59 THR CA . 51167 1 345 . 1 . 1 59 59 THR CB C 13 68.637 0.043 . 1 . . . . . 59 THR CB . 51167 1 346 . 1 . 1 59 59 THR N N 15 114.521 0.030 . 1 . . . . . 59 THR N . 51167 1 347 . 1 . 1 60 60 LYS H H 1 8.097 0.001 . 1 . . . . . 60 LYS H . 51167 1 348 . 1 . 1 60 60 LYS HA H 1 3.938 0.005 . 1 . . . . . 60 LYS HA . 51167 1 349 . 1 . 1 60 60 LYS C C 13 178.330 0.003 . 1 . . . . . 60 LYS C . 51167 1 350 . 1 . 1 60 60 LYS CA C 13 60.059 0.008 . 1 . . . . . 60 LYS CA . 51167 1 351 . 1 . 1 60 60 LYS CB C 13 32.277 0.023 . 1 . . . . . 60 LYS CB . 51167 1 352 . 1 . 1 60 60 LYS N N 15 121.016 0.001 . 1 . . . . . 60 LYS N . 51167 1 353 . 1 . 1 61 61 GLU H H 1 7.911 0.000 . 1 . . . . . 61 GLU H . 51167 1 354 . 1 . 1 61 61 GLU HA H 1 4.088 0.004 . 1 . . . . . 61 GLU HA . 51167 1 355 . 1 . 1 61 61 GLU C C 13 177.938 0.000 . 1 . . . . . 61 GLU C . 51167 1 356 . 1 . 1 61 61 GLU CA C 13 58.736 0.060 . 1 . . . . . 61 GLU CA . 51167 1 357 . 1 . 1 61 61 GLU CB C 13 29.684 0.052 . 1 . . . . . 61 GLU CB . 51167 1 358 . 1 . 1 61 61 GLU N N 15 117.768 0.026 . 1 . . . . . 61 GLU N . 51167 1 359 . 1 . 1 62 62 GLN H H 1 7.909 0.001 . 1 . . . . . 62 GLN H . 51167 1 360 . 1 . 1 62 62 GLN HA H 1 4.333 0.006 . 1 . . . . . 62 GLN HA . 51167 1 361 . 1 . 1 62 62 GLN C C 13 177.786 0.006 . 1 . . . . . 62 GLN C . 51167 1 362 . 1 . 1 62 62 GLN CA C 13 57.627 0.052 . 1 . . . . . 62 GLN CA . 51167 1 363 . 1 . 1 62 62 GLN CB C 13 29.295 0.009 . 1 . . . . . 62 GLN CB . 51167 1 364 . 1 . 1 62 62 GLN N N 15 117.144 0.028 . 1 . . . . . 62 GLN N . 51167 1 365 . 1 . 1 63 63 VAL H H 1 8.146 0.000 . 1 . . . . . 63 VAL H . 51167 1 366 . 1 . 1 63 63 VAL HA H 1 3.936 0.004 . 1 . . . . . 63 VAL HA . 51167 1 367 . 1 . 1 63 63 VAL C C 13 176.912 0.007 . 1 . . . . . 63 VAL C . 51167 1 368 . 1 . 1 63 63 VAL CA C 13 64.879 0.025 . 1 . . . . . 63 VAL CA . 51167 1 369 . 1 . 1 63 63 VAL CB C 13 31.740 0.052 . 1 . . . . . 63 VAL CB . 51167 1 370 . 1 . 1 63 63 VAL N N 15 117.814 0.012 . 1 . . . . . 63 VAL N . 51167 1 371 . 1 . 1 64 64 THR H H 1 7.926 0.000 . 1 . . . . . 64 THR H . 51167 1 372 . 1 . 1 64 64 THR HA H 1 4.176 0.006 . 1 . . . . . 64 THR HA . 51167 1 373 . 1 . 1 64 64 THR C C 13 175.624 0.008 . 1 . . . . . 64 THR C . 51167 1 374 . 1 . 1 64 64 THR CA C 13 64.184 0.032 . 1 . . . . . 64 THR CA . 51167 1 375 . 1 . 1 64 64 THR CB C 13 69.222 0.058 . 1 . . . . . 64 THR CB . 51167 1 376 . 1 . 1 64 64 THR N N 15 113.277 0.029 . 1 . . . . . 64 THR N . 51167 1 377 . 1 . 1 65 65 ASN H H 1 8.026 0.000 . 1 . . . . . 65 ASN H . 51167 1 378 . 1 . 1 65 65 ASN HA H 1 4.741 0.002 . 1 . . . . . 65 ASN HA . 51167 1 379 . 1 . 1 65 65 ASN C C 13 176.281 0.000 . 1 . . . . . 65 ASN C . 51167 1 380 . 1 . 1 65 65 ASN CA C 13 54.590 0.035 . 1 . . . . . 65 ASN CA . 51167 1 381 . 1 . 1 65 65 ASN CB C 13 38.950 0.025 . 1 . . . . . 65 ASN CB . 51167 1 382 . 1 . 1 65 65 ASN N N 15 119.831 0.028 . 1 . . . . . 65 ASN N . 51167 1 383 . 1 . 1 66 66 VAL H H 1 7.984 0.002 . 1 . . . . . 66 VAL H . 51167 1 384 . 1 . 1 66 66 VAL HA H 1 4.105 0.004 . 1 . . . . . 66 VAL HA . 51167 1 385 . 1 . 1 66 66 VAL C C 13 176.923 0.002 . 1 . . . . . 66 VAL C . 51167 1 386 . 1 . 1 66 66 VAL CA C 13 64.009 0.002 . 1 . . . . . 66 VAL CA . 51167 1 387 . 1 . 1 66 66 VAL CB C 13 32.268 0.025 . 1 . . . . . 66 VAL CB . 51167 1 388 . 1 . 1 66 66 VAL N N 15 118.176 0.020 . 1 . . . . . 66 VAL N . 51167 1 389 . 1 . 1 67 67 GLY H H 1 8.317 0.000 . 1 . . . . . 67 GLY H . 51167 1 390 . 1 . 1 67 67 GLY HA2 H 1 3.971 0.000 . 2 . . . . . 67 GLY HA2 . 51167 1 391 . 1 . 1 67 67 GLY HA3 H 1 3.817 0.000 . 2 . . . . . 67 GLY HA3 . 51167 1 392 . 1 . 1 67 67 GLY C C 13 175.137 0.003 . 1 . . . . . 67 GLY C . 51167 1 393 . 1 . 1 67 67 GLY CA C 13 47.001 0.036 . 1 . . . . . 67 GLY CA . 51167 1 394 . 1 . 1 67 67 GLY N N 15 108.856 0.030 . 1 . . . . . 67 GLY N . 51167 1 395 . 1 . 1 68 68 GLY H H 1 8.189 0.001 . 1 . . . . . 68 GLY H . 51167 1 396 . 1 . 1 68 68 GLY HA2 H 1 3.987 0.006 . 2 . . . . . 68 GLY HA2 . 51167 1 397 . 1 . 1 68 68 GLY HA3 H 1 3.987 0.006 . 2 . . . . . 68 GLY HA3 . 51167 1 398 . 1 . 1 68 68 GLY C C 13 175.672 0.000 . 1 . . . . . 68 GLY C . 51167 1 399 . 1 . 1 68 68 GLY CA C 13 46.644 0.005 . 1 . . . . . 68 GLY CA . 51167 1 400 . 1 . 1 68 68 GLY N N 15 107.966 0.049 . 1 . . . . . 68 GLY N . 51167 1 401 . 1 . 1 69 69 ALA H H 1 8.025 0.000 . 1 . . . . . 69 ALA H . 51167 1 402 . 1 . 1 69 69 ALA HA H 1 4.277 0.002 . 1 . . . . . 69 ALA HA . 51167 1 403 . 1 . 1 69 69 ALA C C 13 179.789 0.002 . 1 . . . . . 69 ALA C . 51167 1 404 . 1 . 1 69 69 ALA CA C 13 54.689 0.029 . 1 . . . . . 69 ALA CA . 51167 1 405 . 1 . 1 69 69 ALA CB C 13 18.684 0.054 . 1 . . . . . 69 ALA CB . 51167 1 406 . 1 . 1 69 69 ALA N N 15 124.333 0.021 . 1 . . . . . 69 ALA N . 51167 1 407 . 1 . 1 70 70 VAL H H 1 8.055 0.000 . 1 . . . . . 70 VAL H . 51167 1 408 . 1 . 1 70 70 VAL HA H 1 3.771 0.001 . 1 . . . . . 70 VAL HA . 51167 1 409 . 1 . 1 70 70 VAL C C 13 177.354 0.000 . 1 . . . . . 70 VAL C . 51167 1 410 . 1 . 1 70 70 VAL CA C 13 66.159 0.004 . 1 . . . . . 70 VAL CA . 51167 1 411 . 1 . 1 70 70 VAL CB C 13 31.618 0.046 . 1 . . . . . 70 VAL CB . 51167 1 412 . 1 . 1 70 70 VAL N N 15 117.843 0.007 . 1 . . . . . 70 VAL N . 51167 1 413 . 1 . 1 71 71 VAL H H 1 7.996 0.001 . 1 . . . . . 71 VAL H . 51167 1 414 . 1 . 1 71 71 VAL HA H 1 3.657 0.005 . 1 . . . . . 71 VAL HA . 51167 1 415 . 1 . 1 71 71 VAL C C 13 178.711 0.000 . 1 . . . . . 71 VAL C . 51167 1 416 . 1 . 1 71 71 VAL CA C 13 66.780 0.010 . 1 . . . . . 71 VAL CA . 51167 1 417 . 1 . 1 71 71 VAL CB C 13 31.679 0.018 . 1 . . . . . 71 VAL CB . 51167 1 418 . 1 . 1 71 71 VAL N N 15 118.788 0.014 . 1 . . . . . 71 VAL N . 51167 1 419 . 1 . 1 72 72 THR H H 1 8.171 0.000 . 1 . . . . . 72 THR H . 51167 1 420 . 1 . 1 72 72 THR HA H 1 3.998 0.003 . 1 . . . . . 72 THR HA . 51167 1 421 . 1 . 1 72 72 THR C C 13 176.625 0.001 . 1 . . . . . 72 THR C . 51167 1 422 . 1 . 1 72 72 THR CA C 13 66.132 0.030 . 1 . . . . . 72 THR CA . 51167 1 423 . 1 . 1 72 72 THR CB C 13 68.666 0.073 . 1 . . . . . 72 THR CB . 51167 1 424 . 1 . 1 72 72 THR N N 15 116.692 0.011 . 1 . . . . . 72 THR N . 51167 1 425 . 1 . 1 73 73 GLY H H 1 8.256 0.000 . 1 . . . . . 73 GLY H . 51167 1 426 . 1 . 1 73 73 GLY HA2 H 1 3.988 0.004 . 2 . . . . . 73 GLY HA2 . 51167 1 427 . 1 . 1 73 73 GLY HA3 H 1 3.776 0.010 . 2 . . . . . 73 GLY HA3 . 51167 1 428 . 1 . 1 73 73 GLY C C 13 175.094 0.007 . 1 . . . . . 73 GLY C . 51167 1 429 . 1 . 1 73 73 GLY CA C 13 47.374 0.058 . 1 . . . . . 73 GLY CA . 51167 1 430 . 1 . 1 73 73 GLY N N 15 110.207 0.024 . 1 . . . . . 73 GLY N . 51167 1 431 . 1 . 1 74 74 VAL H H 1 8.583 0.000 . 1 . . . . . 74 VAL H . 51167 1 432 . 1 . 1 74 74 VAL HA H 1 3.745 0.002 . 1 . . . . . 74 VAL HA . 51167 1 433 . 1 . 1 74 74 VAL C C 13 177.583 0.007 . 1 . . . . . 74 VAL C . 51167 1 434 . 1 . 1 74 74 VAL CA C 13 66.324 0.027 . 1 . . . . . 74 VAL CA . 51167 1 435 . 1 . 1 74 74 VAL CB C 13 31.602 0.029 . 1 . . . . . 74 VAL CB . 51167 1 436 . 1 . 1 74 74 VAL N N 15 120.184 0.027 . 1 . . . . . 74 VAL N . 51167 1 437 . 1 . 1 75 75 THR H H 1 8.107 0.000 . 1 . . . . . 75 THR H . 51167 1 438 . 1 . 1 75 75 THR HA H 1 3.888 0.004 . 1 . . . . . 75 THR HA . 51167 1 439 . 1 . 1 75 75 THR C C 13 176.094 0.000 . 1 . . . . . 75 THR C . 51167 1 440 . 1 . 1 75 75 THR CA C 13 66.503 0.014 . 1 . . . . . 75 THR CA . 51167 1 441 . 1 . 1 75 75 THR CB C 13 68.658 0.054 . 1 . . . . . 75 THR CB . 51167 1 442 . 1 . 1 75 75 THR N N 15 113.878 0.013 . 1 . . . . . 75 THR N . 51167 1 443 . 1 . 1 76 76 ALA H H 1 7.797 0.000 . 1 . . . . . 76 ALA H . 51167 1 444 . 1 . 1 76 76 ALA HA H 1 4.243 0.000 . 1 . . . . . 76 ALA HA . 51167 1 445 . 1 . 1 76 76 ALA C C 13 180.630 0.004 . 1 . . . . . 76 ALA C . 51167 1 446 . 1 . 1 76 76 ALA CA C 13 55.171 0.051 . 1 . . . . . 76 ALA CA . 51167 1 447 . 1 . 1 76 76 ALA CB C 13 18.264 0.064 . 1 . . . . . 76 ALA CB . 51167 1 448 . 1 . 1 76 76 ALA N N 15 123.470 0.010 . 1 . . . . . 76 ALA N . 51167 1 449 . 1 . 1 77 77 VAL H H 1 7.849 0.000 . 1 . . . . . 77 VAL H . 51167 1 450 . 1 . 1 77 77 VAL HA H 1 3.780 0.001 . 1 . . . . . 77 VAL HA . 51167 1 451 . 1 . 1 77 77 VAL C C 13 178.437 0.000 . 1 . . . . . 77 VAL C . 51167 1 452 . 1 . 1 77 77 VAL CA C 13 65.885 0.016 . 1 . . . . . 77 VAL CA . 51167 1 453 . 1 . 1 77 77 VAL CB C 13 31.880 0.038 . 1 . . . . . 77 VAL CB . 51167 1 454 . 1 . 1 77 77 VAL N N 15 117.442 0.009 . 1 . . . . . 77 VAL N . 51167 1 455 . 1 . 1 78 78 ALA H H 1 8.525 0.000 . 1 . . . . . 78 ALA H . 51167 1 456 . 1 . 1 78 78 ALA HA H 1 4.058 0.004 . 1 . . . . . 78 ALA HA . 51167 1 457 . 1 . 1 78 78 ALA C C 13 178.981 0.001 . 1 . . . . . 78 ALA C . 51167 1 458 . 1 . 1 78 78 ALA CA C 13 55.367 0.017 . 1 . . . . . 78 ALA CA . 51167 1 459 . 1 . 1 78 78 ALA CB C 13 18.440 0.039 . 1 . . . . . 78 ALA CB . 51167 1 460 . 1 . 1 78 78 ALA N N 15 124.053 0.026 . 1 . . . . . 78 ALA N . 51167 1 461 . 1 . 1 79 79 GLN H H 1 8.157 0.001 . 1 . . . . . 79 GLN H . 51167 1 462 . 1 . 1 79 79 GLN HA H 1 4.085 0.001 . 1 . . . . . 79 GLN HA . 51167 1 463 . 1 . 1 79 79 GLN C C 13 177.923 0.000 . 1 . . . . . 79 GLN C . 51167 1 464 . 1 . 1 79 79 GLN CA C 13 58.393 0.015 . 1 . . . . . 79 GLN CA . 51167 1 465 . 1 . 1 79 79 GLN CB C 13 28.498 0.042 . 1 . . . . . 79 GLN CB . 51167 1 466 . 1 . 1 79 79 GLN N N 15 115.584 0.002 . 1 . . . . . 79 GLN N . 51167 1 467 . 1 . 1 80 80 LYS H H 1 7.836 0.001 . 1 . . . . . 80 LYS H . 51167 1 468 . 1 . 1 80 80 LYS HA H 1 4.223 0.004 . 1 . . . . . 80 LYS HA . 51167 1 469 . 1 . 1 80 80 LYS C C 13 178.264 0.002 . 1 . . . . . 80 LYS C . 51167 1 470 . 1 . 1 80 80 LYS CA C 13 58.314 0.006 . 1 . . . . . 80 LYS CA . 51167 1 471 . 1 . 1 80 80 LYS CB C 13 32.552 0.026 . 1 . . . . . 80 LYS CB . 51167 1 472 . 1 . 1 80 80 LYS N N 15 118.398 0.004 . 1 . . . . . 80 LYS N . 51167 1 473 . 1 . 1 81 81 THR H H 1 8.017 0.003 . 1 . . . . . 81 THR H . 51167 1 474 . 1 . 1 81 81 THR HA H 1 4.122 0.002 . 1 . . . . . 81 THR HA . 51167 1 475 . 1 . 1 81 81 THR C C 13 175.744 0.005 . 1 . . . . . 81 THR C . 51167 1 476 . 1 . 1 81 81 THR CA C 13 65.445 0.008 . 1 . . . . . 81 THR CA . 51167 1 477 . 1 . 1 81 81 THR CB C 13 69.067 0.060 . 1 . . . . . 81 THR CB . 51167 1 478 . 1 . 1 81 81 THR N N 15 114.533 0.026 . 1 . . . . . 81 THR N . 51167 1 479 . 1 . 1 82 82 VAL H H 1 7.945 0.002 . 1 . . . . . 82 VAL H . 51167 1 480 . 1 . 1 82 82 VAL HA H 1 3.893 0.001 . 1 . . . . . 82 VAL HA . 51167 1 481 . 1 . 1 82 82 VAL C C 13 177.486 0.000 . 1 . . . . . 82 VAL C . 51167 1 482 . 1 . 1 82 82 VAL CA C 13 64.908 0.059 . 1 . . . . . 82 VAL CA . 51167 1 483 . 1 . 1 82 82 VAL CB C 13 32.145 0.054 . 1 . . . . . 82 VAL CB . 51167 1 484 . 1 . 1 82 82 VAL N N 15 120.266 0.001 . 1 . . . . . 82 VAL N . 51167 1 485 . 1 . 1 83 83 GLU H H 1 8.056 0.001 . 1 . . . . . 83 GLU H . 51167 1 486 . 1 . 1 83 83 GLU HA H 1 4.197 0.004 . 1 . . . . . 83 GLU HA . 51167 1 487 . 1 . 1 83 83 GLU C C 13 178.167 0.002 . 1 . . . . . 83 GLU C . 51167 1 488 . 1 . 1 83 83 GLU CA C 13 58.233 0.001 . 1 . . . . . 83 GLU CA . 51167 1 489 . 1 . 1 83 83 GLU CB C 13 29.690 0.058 . 1 . . . . . 83 GLU CB . 51167 1 490 . 1 . 1 83 83 GLU N N 15 120.807 0.018 . 1 . . . . . 83 GLU N . 51167 1 491 . 1 . 1 84 84 GLY H H 1 8.134 0.002 . 1 . . . . . 84 GLY H . 51167 1 492 . 1 . 1 84 84 GLY HA2 H 1 4.034 0.001 . 2 . . . . . 84 GLY HA2 . 51167 1 493 . 1 . 1 84 84 GLY HA3 H 1 3.915 0.007 . 2 . . . . . 84 GLY HA3 . 51167 1 494 . 1 . 1 84 84 GLY C C 13 174.728 0.002 . 1 . . . . . 84 GLY C . 51167 1 495 . 1 . 1 84 84 GLY CA C 13 46.038 0.054 . 1 . . . . . 84 GLY CA . 51167 1 496 . 1 . 1 84 84 GLY N N 15 108.085 0.003 . 1 . . . . . 84 GLY N . 51167 1 497 . 1 . 1 85 85 ALA H H 1 8.214 0.001 . 1 . . . . . 85 ALA H . 51167 1 498 . 1 . 1 85 85 ALA HA H 1 4.252 0.000 . 1 . . . . . 85 ALA HA . 51167 1 499 . 1 . 1 85 85 ALA C C 13 178.530 0.003 . 1 . . . . . 85 ALA C . 51167 1 500 . 1 . 1 85 85 ALA CA C 13 53.859 0.000 . 1 . . . . . 85 ALA CA . 51167 1 501 . 1 . 1 85 85 ALA CB C 13 18.998 0.055 . 1 . . . . . 85 ALA CB . 51167 1 502 . 1 . 1 85 85 ALA N N 15 123.529 0.020 . 1 . . . . . 85 ALA N . 51167 1 503 . 1 . 1 86 86 GLY H H 1 8.338 0.000 . 1 . . . . . 86 GLY H . 51167 1 504 . 1 . 1 86 86 GLY HA2 H 1 4.076 0.002 . 2 . . . . . 86 GLY HA2 . 51167 1 505 . 1 . 1 86 86 GLY HA3 H 1 3.952 0.006 . 2 . . . . . 86 GLY HA3 . 51167 1 506 . 1 . 1 86 86 GLY C C 13 175.309 0.001 . 1 . . . . . 86 GLY C . 51167 1 507 . 1 . 1 86 86 GLY CA C 13 46.336 0.023 . 1 . . . . . 86 GLY CA . 51167 1 508 . 1 . 1 86 86 GLY N N 15 106.363 0.000 . 1 . . . . . 86 GLY N . 51167 1 509 . 1 . 1 87 87 SER H H 1 7.981 0.000 . 1 . . . . . 87 SER H . 51167 1 510 . 1 . 1 87 87 SER HA H 1 4.437 0.004 . 1 . . . . . 87 SER HA . 51167 1 511 . 1 . 1 87 87 SER C C 13 175.753 0.001 . 1 . . . . . 87 SER C . 51167 1 512 . 1 . 1 87 87 SER CA C 13 60.188 0.013 . 1 . . . . . 87 SER CA . 51167 1 513 . 1 . 1 87 87 SER CB C 13 63.602 0.029 . 1 . . . . . 87 SER CB . 51167 1 514 . 1 . 1 87 87 SER N N 15 115.827 0.021 . 1 . . . . . 87 SER N . 51167 1 515 . 1 . 1 88 88 ILE H H 1 8.079 0.000 . 1 . . . . . 88 ILE H . 51167 1 516 . 1 . 1 88 88 ILE HA H 1 3.930 0.001 . 1 . . . . . 88 ILE HA . 51167 1 517 . 1 . 1 88 88 ILE C C 13 177.636 0.000 . 1 . . . . . 88 ILE C . 51167 1 518 . 1 . 1 88 88 ILE CA C 13 63.889 0.015 . 1 . . . . . 88 ILE CA . 51167 1 519 . 1 . 1 88 88 ILE CB C 13 37.563 0.056 . 1 . . . . . 88 ILE CB . 51167 1 520 . 1 . 1 88 88 ILE N N 15 122.172 0.017 . 1 . . . . . 88 ILE N . 51167 1 521 . 1 . 1 89 89 ALA H H 1 8.211 0.001 . 1 . . . . . 89 ALA H . 51167 1 522 . 1 . 1 89 89 ALA HA H 1 4.103 0.011 . 1 . . . . . 89 ALA HA . 51167 1 523 . 1 . 1 89 89 ALA C C 13 179.437 0.003 . 1 . . . . . 89 ALA C . 51167 1 524 . 1 . 1 89 89 ALA CA C 13 54.879 0.001 . 1 . . . . . 89 ALA CA . 51167 1 525 . 1 . 1 89 89 ALA CB C 13 18.269 0.067 . 1 . . . . . 89 ALA CB . 51167 1 526 . 1 . 1 89 89 ALA N N 15 123.624 0.016 . 1 . . . . . 89 ALA N . 51167 1 527 . 1 . 1 90 90 ALA H H 1 7.932 0.000 . 1 . . . . . 90 ALA H . 51167 1 528 . 1 . 1 90 90 ALA HA H 1 4.201 0.004 . 1 . . . . . 90 ALA HA . 51167 1 529 . 1 . 1 90 90 ALA C C 13 179.253 0.001 . 1 . . . . . 90 ALA C . 51167 1 530 . 1 . 1 90 90 ALA CA C 13 54.160 0.005 . 1 . . . . . 90 ALA CA . 51167 1 531 . 1 . 1 90 90 ALA CB C 13 18.559 0.053 . 1 . . . . . 90 ALA CB . 51167 1 532 . 1 . 1 90 90 ALA N N 15 119.574 0.053 . 1 . . . . . 90 ALA N . 51167 1 533 . 1 . 1 91 91 ALA H H 1 7.897 0.002 . 1 . . . . . 91 ALA H . 51167 1 534 . 1 . 1 91 91 ALA HA H 1 4.268 0.002 . 1 . . . . . 91 ALA HA . 51167 1 535 . 1 . 1 91 91 ALA C C 13 178.548 0.001 . 1 . . . . . 91 ALA C . 51167 1 536 . 1 . 1 91 91 ALA CA C 13 53.993 0.016 . 1 . . . . . 91 ALA CA . 51167 1 537 . 1 . 1 91 91 ALA CB C 13 19.075 0.013 . 1 . . . . . 91 ALA CB . 51167 1 538 . 1 . 1 91 91 ALA N N 15 120.265 0.002 . 1 . . . . . 91 ALA N . 51167 1 539 . 1 . 1 92 92 THR H H 1 7.800 0.001 . 1 . . . . . 92 THR H . 51167 1 540 . 1 . 1 92 92 THR HA H 1 4.197 0.003 . 1 . . . . . 92 THR HA . 51167 1 541 . 1 . 1 92 92 THR C C 13 175.771 0.002 . 1 . . . . . 92 THR C . 51167 1 542 . 1 . 1 92 92 THR CA C 13 63.467 0.024 . 1 . . . . . 92 THR CA . 51167 1 543 . 1 . 1 92 92 THR CB C 13 70.028 0.010 . 1 . . . . . 92 THR CB . 51167 1 544 . 1 . 1 92 92 THR N N 15 107.805 0.032 . 1 . . . . . 92 THR N . 51167 1 545 . 1 . 1 93 93 GLY H H 1 7.942 0.000 . 1 . . . . . 93 GLY H . 51167 1 546 . 1 . 1 93 93 GLY HA2 H 1 3.945 0.003 . 2 . . . . . 93 GLY HA2 . 51167 1 547 . 1 . 1 93 93 GLY HA3 H 1 3.945 0.003 . 2 . . . . . 93 GLY HA3 . 51167 1 548 . 1 . 1 93 93 GLY C C 13 174.533 0.003 . 1 . . . . . 93 GLY C . 51167 1 549 . 1 . 1 93 93 GLY CA C 13 46.004 0.053 . 1 . . . . . 93 GLY CA . 51167 1 550 . 1 . 1 93 93 GLY N N 15 108.818 0.008 . 1 . . . . . 93 GLY N . 51167 1 551 . 1 . 1 94 94 PHE H H 1 7.808 0.000 . 1 . . . . . 94 PHE H . 51167 1 552 . 1 . 1 94 94 PHE HA H 1 4.484 0.007 . 1 . . . . . 94 PHE HA . 51167 1 553 . 1 . 1 94 94 PHE C C 13 175.544 0.010 . 1 . . . . . 94 PHE C . 51167 1 554 . 1 . 1 94 94 PHE CA C 13 59.053 0.011 . 1 . . . . . 94 PHE CA . 51167 1 555 . 1 . 1 94 94 PHE CB C 13 39.818 0.022 . 1 . . . . . 94 PHE CB . 51167 1 556 . 1 . 1 94 94 PHE N N 15 119.521 0.044 . 1 . . . . . 94 PHE N . 51167 1 557 . 1 . 1 95 95 VAL H H 1 7.489 0.000 . 1 . . . . . 95 VAL H . 51167 1 558 . 1 . 1 95 95 VAL HA H 1 4.018 0.005 . 1 . . . . . 95 VAL HA . 51167 1 559 . 1 . 1 95 95 VAL C C 13 175.421 0.007 . 1 . . . . . 95 VAL C . 51167 1 560 . 1 . 1 95 95 VAL CA C 13 62.386 0.012 . 1 . . . . . 95 VAL CA . 51167 1 561 . 1 . 1 95 95 VAL CB C 13 32.863 0.025 . 1 . . . . . 95 VAL CB . 51167 1 562 . 1 . 1 95 95 VAL N N 15 118.574 0.005 . 1 . . . . . 95 VAL N . 51167 1 563 . 1 . 1 96 96 LYS H H 1 7.947 0.000 . 1 . . . . . 96 LYS H . 51167 1 564 . 1 . 1 96 96 LYS HA H 1 4.256 0.009 . 1 . . . . . 96 LYS HA . 51167 1 565 . 1 . 1 96 96 LYS C C 13 176.820 0.002 . 1 . . . . . 96 LYS C . 51167 1 566 . 1 . 1 96 96 LYS CA C 13 56.538 0.000 . 1 . . . . . 96 LYS CA . 51167 1 567 . 1 . 1 96 96 LYS CB C 13 32.811 0.009 . 1 . . . . . 96 LYS CB . 51167 1 568 . 1 . 1 96 96 LYS N N 15 122.707 0.000 . 1 . . . . . 96 LYS N . 51167 1 569 . 1 . 1 97 97 LYS H H 1 8.031 0.000 . 1 . . . . . 97 LYS H . 51167 1 570 . 1 . 1 97 97 LYS HA H 1 4.197 0.005 . 1 . . . . . 97 LYS HA . 51167 1 571 . 1 . 1 97 97 LYS C C 13 176.682 0.001 . 1 . . . . . 97 LYS C . 51167 1 572 . 1 . 1 97 97 LYS CA C 13 57.167 0.022 . 1 . . . . . 97 LYS CA . 51167 1 573 . 1 . 1 97 97 LYS CB C 13 32.778 0.046 . 1 . . . . . 97 LYS CB . 51167 1 574 . 1 . 1 97 97 LYS N N 15 121.396 0.002 . 1 . . . . . 97 LYS N . 51167 1 575 . 1 . 1 98 98 ASP H H 1 8.247 0.000 . 1 . . . . . 98 ASP H . 51167 1 576 . 1 . 1 98 98 ASP HA H 1 4.540 0.002 . 1 . . . . . 98 ASP HA . 51167 1 577 . 1 . 1 98 98 ASP C C 13 176.484 0.004 . 1 . . . . . 98 ASP C . 51167 1 578 . 1 . 1 98 98 ASP CA C 13 54.914 0.009 . 1 . . . . . 98 ASP CA . 51167 1 579 . 1 . 1 98 98 ASP CB C 13 40.805 0.059 . 1 . . . . . 98 ASP CB . 51167 1 580 . 1 . 1 98 98 ASP N N 15 119.645 0.034 . 1 . . . . . 98 ASP N . 51167 1 581 . 1 . 1 99 99 GLN H H 1 8.157 0.000 . 1 . . . . . 99 GLN H . 51167 1 582 . 1 . 1 99 99 GLN HA H 1 4.303 0.002 . 1 . . . . . 99 GLN HA . 51167 1 583 . 1 . 1 99 99 GLN C C 13 176.223 0.006 . 1 . . . . . 99 GLN C . 51167 1 584 . 1 . 1 99 99 GLN CA C 13 56.190 0.059 . 1 . . . . . 99 GLN CA . 51167 1 585 . 1 . 1 99 99 GLN CB C 13 29.390 0.068 . 1 . . . . . 99 GLN CB . 51167 1 586 . 1 . 1 99 99 GLN N N 15 119.151 0.005 . 1 . . . . . 99 GLN N . 51167 1 587 . 1 . 1 100 100 LEU H H 1 8.010 0.000 . 1 . . . . . 100 LEU H . 51167 1 588 . 1 . 1 100 100 LEU HA H 1 4.314 0.003 . 1 . . . . . 100 LEU HA . 51167 1 589 . 1 . 1 100 100 LEU C C 13 177.876 0.005 . 1 . . . . . 100 LEU C . 51167 1 590 . 1 . 1 100 100 LEU CA C 13 55.574 0.007 . 1 . . . . . 100 LEU CA . 51167 1 591 . 1 . 1 100 100 LEU CB C 13 42.193 0.017 . 1 . . . . . 100 LEU CB . 51167 1 592 . 1 . 1 100 100 LEU N N 15 121.499 0.031 . 1 . . . . . 100 LEU N . 51167 1 593 . 1 . 1 101 101 GLY H H 1 8.280 0.000 . 1 . . . . . 101 GLY H . 51167 1 594 . 1 . 1 101 101 GLY HA2 H 1 3.929 0.000 . 2 . . . . . 101 GLY HA2 . 51167 1 595 . 1 . 1 101 101 GLY HA3 H 1 3.929 0.000 . 2 . . . . . 101 GLY HA3 . 51167 1 596 . 1 . 1 101 101 GLY C C 13 174.294 0.004 . 1 . . . . . 101 GLY C . 51167 1 597 . 1 . 1 101 101 GLY CA C 13 45.679 0.002 . 1 . . . . . 101 GLY CA . 51167 1 598 . 1 . 1 101 101 GLY N N 15 109.092 0.067 . 1 . . . . . 101 GLY N . 51167 1 599 . 1 . 1 102 102 LYS H H 1 8.008 0.000 . 1 . . . . . 102 LYS H . 51167 1 600 . 1 . 1 102 102 LYS HA H 1 4.321 0.000 . 1 . . . . . 102 LYS HA . 51167 1 601 . 1 . 1 102 102 LYS C C 13 176.415 0.004 . 1 . . . . . 102 LYS C . 51167 1 602 . 1 . 1 102 102 LYS CA C 13 56.365 0.000 . 1 . . . . . 102 LYS CA . 51167 1 603 . 1 . 1 102 102 LYS CB C 13 33.044 0.042 . 1 . . . . . 102 LYS CB . 51167 1 604 . 1 . 1 102 102 LYS N N 15 120.266 0.001 . 1 . . . . . 102 LYS N . 51167 1 605 . 1 . 1 103 103 ASN H H 1 8.432 0.002 . 1 . . . . . 103 ASN H . 51167 1 606 . 1 . 1 103 103 ASN HA H 1 4.714 0.002 . 1 . . . . . 103 ASN HA . 51167 1 607 . 1 . 1 103 103 ASN C C 13 175.106 0.004 . 1 . . . . . 103 ASN C . 51167 1 608 . 1 . 1 103 103 ASN CA C 13 53.262 0.052 . 1 . . . . . 103 ASN CA . 51167 1 609 . 1 . 1 103 103 ASN CB C 13 39.034 0.059 . 1 . . . . . 103 ASN CB . 51167 1 610 . 1 . 1 103 103 ASN N N 15 119.870 0.018 . 1 . . . . . 103 ASN N . 51167 1 611 . 1 . 1 104 104 GLU H H 1 8.367 0.001 . 1 . . . . . 104 GLU H . 51167 1 612 . 1 . 1 104 104 GLU HA H 1 4.306 0.005 . 1 . . . . . 104 GLU HA . 51167 1 613 . 1 . 1 104 104 GLU C C 13 176.439 0.001 . 1 . . . . . 104 GLU C . 51167 1 614 . 1 . 1 104 104 GLU CA C 13 56.585 0.000 . 1 . . . . . 104 GLU CA . 51167 1 615 . 1 . 1 104 104 GLU CB C 13 30.453 0.032 . 1 . . . . . 104 GLU CB . 51167 1 616 . 1 . 1 104 104 GLU N N 15 121.708 0.020 . 1 . . . . . 104 GLU N . 51167 1 617 . 1 . 1 105 105 GLU H H 1 8.404 0.000 . 1 . . . . . 105 GLU H . 51167 1 618 . 1 . 1 105 105 GLU HA H 1 4.278 0.000 . 1 . . . . . 105 GLU HA . 51167 1 619 . 1 . 1 105 105 GLU C C 13 176.964 0.001 . 1 . . . . . 105 GLU C . 51167 1 620 . 1 . 1 105 105 GLU CA C 13 56.764 0.058 . 1 . . . . . 105 GLU CA . 51167 1 621 . 1 . 1 105 105 GLU CB C 13 30.456 0.022 . 1 . . . . . 105 GLU CB . 51167 1 622 . 1 . 1 105 105 GLU N N 15 122.228 0.048 . 1 . . . . . 105 GLU N . 51167 1 623 . 1 . 1 106 106 GLY H H 1 8.329 0.000 . 1 . . . . . 106 GLY H . 51167 1 624 . 1 . 1 106 106 GLY HA2 H 1 3.965 0.003 . 2 . . . . . 106 GLY HA2 . 51167 1 625 . 1 . 1 106 106 GLY HA3 H 1 3.886 0.001 . 2 . . . . . 106 GLY HA3 . 51167 1 626 . 1 . 1 106 106 GLY C C 13 173.378 0.002 . 1 . . . . . 106 GLY C . 51167 1 627 . 1 . 1 106 106 GLY CA C 13 45.077 0.055 . 1 . . . . . 106 GLY CA . 51167 1 628 . 1 . 1 106 106 GLY N N 15 109.963 0.005 . 1 . . . . . 106 GLY N . 51167 1 629 . 1 . 1 107 107 ALA H H 1 8.086 0.000 . 1 . . . . . 107 ALA H . 51167 1 630 . 1 . 1 107 107 ALA HA H 1 4.600 0.000 . 1 . . . . . 107 ALA HA . 51167 1 631 . 1 . 1 107 107 ALA C C 13 175.606 0.000 . 1 . . . . . 107 ALA C . 51167 1 632 . 1 . 1 107 107 ALA CA C 13 50.463 0.000 . 1 . . . . . 107 ALA CA . 51167 1 633 . 1 . 1 107 107 ALA CB C 13 18.168 0.005 . 1 . . . . . 107 ALA CB . 51167 1 634 . 1 . 1 107 107 ALA N N 15 124.947 0.005 . 1 . . . . . 107 ALA N . 51167 1 635 . 1 . 1 108 108 PRO HA H 1 4.425 0.000 . 1 . . . . . 108 PRO HA . 51167 1 636 . 1 . 1 108 108 PRO C C 13 177.039 0.000 . 1 . . . . . 108 PRO C . 51167 1 637 . 1 . 1 108 108 PRO CA C 13 63.071 0.021 . 1 . . . . . 108 PRO CA . 51167 1 638 . 1 . 1 108 108 PRO CB C 13 32.036 0.013 . 1 . . . . . 108 PRO CB . 51167 1 639 . 1 . 1 109 109 GLN H H 1 8.459 0.000 . 1 . . . . . 109 GLN H . 51167 1 640 . 1 . 1 109 109 GLN HA H 1 4.321 0.001 . 1 . . . . . 109 GLN HA . 51167 1 641 . 1 . 1 109 109 GLN C C 13 175.967 0.003 . 1 . . . . . 109 GLN C . 51167 1 642 . 1 . 1 109 109 GLN CA C 13 55.714 0.020 . 1 . . . . . 109 GLN CA . 51167 1 643 . 1 . 1 109 109 GLN CB C 13 29.643 0.028 . 1 . . . . . 109 GLN CB . 51167 1 644 . 1 . 1 109 109 GLN N N 15 120.966 0.025 . 1 . . . . . 109 GLN N . 51167 1 645 . 1 . 1 110 110 GLU H H 1 8.409 0.000 . 1 . . . . . 110 GLU H . 51167 1 646 . 1 . 1 110 110 GLU HA H 1 4.289 0.006 . 1 . . . . . 110 GLU HA . 51167 1 647 . 1 . 1 110 110 GLU C C 13 176.804 0.001 . 1 . . . . . 110 GLU C . 51167 1 648 . 1 . 1 110 110 GLU CA C 13 56.733 0.018 . 1 . . . . . 110 GLU CA . 51167 1 649 . 1 . 1 110 110 GLU CB C 13 30.684 0.074 . 1 . . . . . 110 GLU CB . 51167 1 650 . 1 . 1 110 110 GLU N N 15 122.345 0.026 . 1 . . . . . 110 GLU N . 51167 1 651 . 1 . 1 111 111 GLY H H 1 8.379 0.000 . 1 . . . . . 111 GLY H . 51167 1 652 . 1 . 1 111 111 GLY HA2 H 1 3.938 0.000 . 2 . . . . . 111 GLY HA2 . 51167 1 653 . 1 . 1 111 111 GLY HA3 H 1 3.938 0.000 . 2 . . . . . 111 GLY HA3 . 51167 1 654 . 1 . 1 111 111 GLY C C 13 173.745 0.001 . 1 . . . . . 111 GLY C . 51167 1 655 . 1 . 1 111 111 GLY CA C 13 45.389 0.011 . 1 . . . . . 111 GLY CA . 51167 1 656 . 1 . 1 111 111 GLY N N 15 110.002 0.026 . 1 . . . . . 111 GLY N . 51167 1 657 . 1 . 1 112 112 ILE H H 1 7.901 0.000 . 1 . . . . . 112 ILE H . 51167 1 658 . 1 . 1 112 112 ILE HA H 1 4.172 0.001 . 1 . . . . . 112 ILE HA . 51167 1 659 . 1 . 1 112 112 ILE C C 13 176.086 0.006 . 1 . . . . . 112 ILE C . 51167 1 660 . 1 . 1 112 112 ILE CA C 13 60.893 0.033 . 1 . . . . . 112 ILE CA . 51167 1 661 . 1 . 1 112 112 ILE CB C 13 38.748 0.041 . 1 . . . . . 112 ILE CB . 51167 1 662 . 1 . 1 112 112 ILE N N 15 120.044 0.016 . 1 . . . . . 112 ILE N . 51167 1 663 . 1 . 1 113 113 LEU H H 1 8.293 0.000 . 1 . . . . . 113 LEU H . 51167 1 664 . 1 . 1 113 113 LEU HA H 1 4.392 0.003 . 1 . . . . . 113 LEU HA . 51167 1 665 . 1 . 1 113 113 LEU C C 13 176.988 0.000 . 1 . . . . . 113 LEU C . 51167 1 666 . 1 . 1 113 113 LEU CA C 13 54.990 0.006 . 1 . . . . . 113 LEU CA . 51167 1 667 . 1 . 1 113 113 LEU CB C 13 42.427 0.043 . 1 . . . . . 113 LEU CB . 51167 1 668 . 1 . 1 113 113 LEU N N 15 126.825 0.005 . 1 . . . . . 113 LEU N . 51167 1 669 . 1 . 1 114 114 GLU H H 1 8.331 0.000 . 1 . . . . . 114 GLU H . 51167 1 670 . 1 . 1 114 114 GLU HA H 1 4.278 0.001 . 1 . . . . . 114 GLU HA . 51167 1 671 . 1 . 1 114 114 GLU C C 13 175.888 0.004 . 1 . . . . . 114 GLU C . 51167 1 672 . 1 . 1 114 114 GLU CA C 13 56.491 0.025 . 1 . . . . . 114 GLU CA . 51167 1 673 . 1 . 1 114 114 GLU CB C 13 30.720 0.052 . 1 . . . . . 114 GLU CB . 51167 1 674 . 1 . 1 114 114 GLU N N 15 122.363 0.023 . 1 . . . . . 114 GLU N . 51167 1 675 . 1 . 1 115 115 ASP H H 1 8.281 0.000 . 1 . . . . . 115 ASP H . 51167 1 676 . 1 . 1 115 115 ASP HA H 1 4.558 0.002 . 1 . . . . . 115 ASP HA . 51167 1 677 . 1 . 1 115 115 ASP C C 13 175.811 0.000 . 1 . . . . . 115 ASP C . 51167 1 678 . 1 . 1 115 115 ASP CA C 13 54.542 0.002 . 1 . . . . . 115 ASP CA . 51167 1 679 . 1 . 1 115 115 ASP CB C 13 41.290 0.031 . 1 . . . . . 115 ASP CB . 51167 1 680 . 1 . 1 115 115 ASP N N 15 121.595 0.041 . 1 . . . . . 115 ASP N . 51167 1 681 . 1 . 1 116 116 MHO H H 1 8.321 0.001 . 1 . . . . . 116 MET H . 51167 1 682 . 1 . 1 116 116 MHO HA H 1 4.809 0.000 . 1 . . . . . 116 MET HA . 51167 1 683 . 1 . 1 116 116 MHO CA C 13 53.094 0.000 . 1 . . . . . 116 MET CA . 51167 1 684 . 1 . 1 116 116 MHO CB C 13 26.675 0.005 . 1 . . . . . 116 MET CB . 51167 1 685 . 1 . 1 116 116 MHO N N 15 120.570 0.030 . 1 . . . . . 116 MET N . 51167 1 686 . 1 . 1 117 117 PRO HA H 1 4.467 0.000 . 1 . . . . . 117 PRO HA . 51167 1 687 . 1 . 1 117 117 PRO C C 13 176.684 0.000 . 1 . . . . . 117 PRO C . 51167 1 688 . 1 . 1 117 117 PRO CA C 13 63.036 0.014 . 1 . . . . . 117 PRO CA . 51167 1 689 . 1 . 1 117 117 PRO CB C 13 32.158 0.026 . 1 . . . . . 117 PRO CB . 51167 1 690 . 1 . 1 118 118 VAL H H 1 8.183 0.000 . 1 . . . . . 118 VAL H . 51167 1 691 . 1 . 1 118 118 VAL HA H 1 4.096 0.001 . 1 . . . . . 118 VAL HA . 51167 1 692 . 1 . 1 118 118 VAL C C 13 175.647 0.002 . 1 . . . . . 118 VAL C . 51167 1 693 . 1 . 1 118 118 VAL CA C 13 61.976 0.013 . 1 . . . . . 118 VAL CA . 51167 1 694 . 1 . 1 118 118 VAL CB C 13 33.127 0.040 . 1 . . . . . 118 VAL CB . 51167 1 695 . 1 . 1 118 118 VAL N N 15 120.346 0.031 . 1 . . . . . 118 VAL N . 51167 1 696 . 1 . 1 119 119 ASP H H 1 8.371 0.000 . 1 . . . . . 119 ASP H . 51167 1 697 . 1 . 1 119 119 ASP HA H 1 4.879 0.000 . 1 . . . . . 119 ASP HA . 51167 1 698 . 1 . 1 119 119 ASP C C 13 174.661 0.000 . 1 . . . . . 119 ASP C . 51167 1 699 . 1 . 1 119 119 ASP CA C 13 52.311 0.000 . 1 . . . . . 119 ASP CA . 51167 1 700 . 1 . 1 119 119 ASP CB C 13 41.050 0.034 . 1 . . . . . 119 ASP CB . 51167 1 701 . 1 . 1 119 119 ASP N N 15 125.551 0.022 . 1 . . . . . 119 ASP N . 51167 1 702 . 1 . 1 120 120 PRO HA H 1 4.370 0.000 . 1 . . . . . 120 PRO HA . 51167 1 703 . 1 . 1 120 120 PRO C C 13 176.888 0.000 . 1 . . . . . 120 PRO C . 51167 1 704 . 1 . 1 120 120 PRO CA C 13 63.548 0.017 . 1 . . . . . 120 PRO CA . 51167 1 705 . 1 . 1 120 120 PRO CB C 13 32.201 0.006 . 1 . . . . . 120 PRO CB . 51167 1 706 . 1 . 1 121 121 ASP H H 1 8.302 0.000 . 1 . . . . . 121 ASP H . 51167 1 707 . 1 . 1 121 121 ASP HA H 1 4.592 0.003 . 1 . . . . . 121 ASP HA . 51167 1 708 . 1 . 1 121 121 ASP C C 13 176.194 0.002 . 1 . . . . . 121 ASP C . 51167 1 709 . 1 . 1 121 121 ASP CA C 13 54.658 0.000 . 1 . . . . . 121 ASP CA . 51167 1 710 . 1 . 1 121 121 ASP CB C 13 41.007 0.030 . 1 . . . . . 121 ASP CB . 51167 1 711 . 1 . 1 121 121 ASP N N 15 119.496 0.015 . 1 . . . . . 121 ASP N . 51167 1 712 . 1 . 1 122 122 ASN H H 1 8.095 0.000 . 1 . . . . . 122 ASN H . 51167 1 713 . 1 . 1 122 122 ASN HA H 1 4.670 0.000 . 1 . . . . . 122 ASN HA . 51167 1 714 . 1 . 1 122 122 ASN C C 13 175.297 0.000 . 1 . . . . . 122 ASN C . 51167 1 715 . 1 . 1 122 122 ASN CA C 13 53.528 0.018 . 1 . . . . . 122 ASN CA . 51167 1 716 . 1 . 1 122 122 ASN CB C 13 39.363 0.007 . 1 . . . . . 122 ASN CB . 51167 1 717 . 1 . 1 122 122 ASN N N 15 118.966 0.006 . 1 . . . . . 122 ASN N . 51167 1 718 . 1 . 1 123 123 GLU H H 1 8.283 0.000 . 1 . . . . . 123 GLU H . 51167 1 719 . 1 . 1 123 123 GLU HA H 1 4.200 0.003 . 1 . . . . . 123 GLU HA . 51167 1 720 . 1 . 1 123 123 GLU C C 13 175.995 0.004 . 1 . . . . . 123 GLU C . 51167 1 721 . 1 . 1 123 123 GLU CA C 13 56.833 0.056 . 1 . . . . . 123 GLU CA . 51167 1 722 . 1 . 1 123 123 GLU CB C 13 30.180 0.016 . 1 . . . . . 123 GLU CB . 51167 1 723 . 1 . 1 123 123 GLU N N 15 121.393 0.000 . 1 . . . . . 123 GLU N . 51167 1 724 . 1 . 1 124 124 ALA H H 1 8.103 0.000 . 1 . . . . . 124 ALA H . 51167 1 725 . 1 . 1 124 124 ALA HA H 1 4.284 0.004 . 1 . . . . . 124 ALA HA . 51167 1 726 . 1 . 1 124 124 ALA C C 13 177.125 0.001 . 1 . . . . . 124 ALA C . 51167 1 727 . 1 . 1 124 124 ALA CA C 13 52.345 0.056 . 1 . . . . . 124 ALA CA . 51167 1 728 . 1 . 1 124 124 ALA CB C 13 19.138 0.054 . 1 . . . . . 124 ALA CB . 51167 1 729 . 1 . 1 124 124 ALA N N 15 124.373 0.014 . 1 . . . . . 124 ALA N . 51167 1 730 . 1 . 1 125 125 TYR H H 1 7.932 0.000 . 1 . . . . . 125 TYR H . 51167 1 731 . 1 . 1 125 125 TYR HA H 1 4.548 0.000 . 1 . . . . . 125 TYR HA . 51167 1 732 . 1 . 1 125 125 TYR C C 13 175.444 0.002 . 1 . . . . . 125 TYR C . 51167 1 733 . 1 . 1 125 125 TYR CA C 13 57.617 0.033 . 1 . . . . . 125 TYR CA . 51167 1 734 . 1 . 1 125 125 TYR CB C 13 38.982 0.018 . 1 . . . . . 125 TYR CB . 51167 1 735 . 1 . 1 125 125 TYR N N 15 119.644 0.025 . 1 . . . . . 125 TYR N . 51167 1 736 . 1 . 1 126 126 GLU H H 1 8.118 0.000 . 1 . . . . . 126 GLU H . 51167 1 737 . 1 . 1 126 126 GLU HA H 1 4.244 0.001 . 1 . . . . . 126 GLU HA . 51167 1 738 . 1 . 1 126 126 GLU C C 13 175.671 0.000 . 1 . . . . . 126 GLU C . 51167 1 739 . 1 . 1 126 126 GLU CA C 13 56.089 0.029 . 1 . . . . . 126 GLU CA . 51167 1 740 . 1 . 1 126 126 GLU CB C 13 30.753 0.030 . 1 . . . . . 126 GLU CB . 51167 1 741 . 1 . 1 126 126 GLU N N 15 123.143 0.024 . 1 . . . . . 126 GLU N . 51167 1 742 . 1 . 1 127 127 MHO H H 1 8.451 0.001 . 1 . . . . . 127 MET H . 51167 1 743 . 1 . 1 127 127 MHO HA H 1 4.713 0.000 . 1 . . . . . 127 MET HA . 51167 1 744 . 1 . 1 127 127 MHO CA C 13 53.134 0.000 . 1 . . . . . 127 MET CA . 51167 1 745 . 1 . 1 127 127 MHO CB C 13 26.420 0.059 . 1 . . . . . 127 MET CB . 51167 1 746 . 1 . 1 127 127 MHO N N 15 122.230 0.042 . 1 . . . . . 127 MET N . 51167 1 747 . 1 . 1 128 128 PRO HA H 1 4.452 0.000 . 1 . . . . . 128 PRO HA . 51167 1 748 . 1 . 1 128 128 PRO C C 13 176.817 0.000 . 1 . . . . . 128 PRO C . 51167 1 749 . 1 . 1 128 128 PRO CA C 13 63.151 0.018 . 1 . . . . . 128 PRO CA . 51167 1 750 . 1 . 1 128 128 PRO CB C 13 32.212 0.001 . 1 . . . . . 128 PRO CB . 51167 1 751 . 1 . 1 129 129 SER H H 1 8.397 0.000 . 1 . . . . . 129 SER H . 51167 1 752 . 1 . 1 129 129 SER HA H 1 4.442 0.002 . 1 . . . . . 129 SER HA . 51167 1 753 . 1 . 1 129 129 SER C C 13 174.685 0.002 . 1 . . . . . 129 SER C . 51167 1 754 . 1 . 1 129 129 SER CA C 13 58.371 0.008 . 1 . . . . . 129 SER CA . 51167 1 755 . 1 . 1 129 129 SER CB C 13 64.107 0.064 . 1 . . . . . 129 SER CB . 51167 1 756 . 1 . 1 129 129 SER N N 15 116.549 0.021 . 1 . . . . . 129 SER N . 51167 1 757 . 1 . 1 130 130 GLU H H 1 8.466 0.000 . 1 . . . . . 130 GLU H . 51167 1 758 . 1 . 1 130 130 GLU HA H 1 4.322 0.002 . 1 . . . . . 130 GLU HA . 51167 1 759 . 1 . 1 130 130 GLU C C 13 176.448 0.002 . 1 . . . . . 130 GLU C . 51167 1 760 . 1 . 1 130 130 GLU CA C 13 56.648 0.001 . 1 . . . . . 130 GLU CA . 51167 1 761 . 1 . 1 130 130 GLU CB C 13 30.441 0.034 . 1 . . . . . 130 GLU CB . 51167 1 762 . 1 . 1 130 130 GLU N N 15 123.071 0.006 . 1 . . . . . 130 GLU N . 51167 1 763 . 1 . 1 131 131 GLU H H 1 8.381 0.001 . 1 . . . . . 131 GLU H . 51167 1 764 . 1 . 1 131 131 GLU HA H 1 4.258 0.004 . 1 . . . . . 131 GLU HA . 51167 1 765 . 1 . 1 131 131 GLU C C 13 176.887 0.000 . 1 . . . . . 131 GLU C . 51167 1 766 . 1 . 1 131 131 GLU CA C 13 56.850 0.049 . 1 . . . . . 131 GLU CA . 51167 1 767 . 1 . 1 131 131 GLU CB C 13 30.442 0.031 . 1 . . . . . 131 GLU CB . 51167 1 768 . 1 . 1 131 131 GLU N N 15 121.854 0.033 . 1 . . . . . 131 GLU N . 51167 1 769 . 1 . 1 132 132 GLY H H 1 8.301 0.000 . 1 . . . . . 132 GLY H . 51167 1 770 . 1 . 1 132 132 GLY HA2 H 1 3.888 0.003 . 2 . . . . . 132 GLY HA2 . 51167 1 771 . 1 . 1 132 132 GLY HA3 H 1 3.888 0.003 . 2 . . . . . 132 GLY HA3 . 51167 1 772 . 1 . 1 132 132 GLY C C 13 173.771 0.004 . 1 . . . . . 132 GLY C . 51167 1 773 . 1 . 1 132 132 GLY CA C 13 45.213 0.018 . 1 . . . . . 132 GLY CA . 51167 1 774 . 1 . 1 132 132 GLY N N 15 109.646 0.030 . 1 . . . . . 132 GLY N . 51167 1 775 . 1 . 1 133 133 TYR H H 1 7.963 0.000 . 1 . . . . . 133 TYR H . 51167 1 776 . 1 . 1 133 133 TYR HA H 1 4.522 0.000 . 1 . . . . . 133 TYR HA . 51167 1 777 . 1 . 1 133 133 TYR C C 13 175.645 0.000 . 1 . . . . . 133 TYR C . 51167 1 778 . 1 . 1 133 133 TYR CA C 13 58.136 0.012 . 1 . . . . . 133 TYR CA . 51167 1 779 . 1 . 1 133 133 TYR CB C 13 38.911 0.052 . 1 . . . . . 133 TYR CB . 51167 1 780 . 1 . 1 133 133 TYR N N 15 120.103 0.013 . 1 . . . . . 133 TYR N . 51167 1 781 . 1 . 1 134 134 GLN H H 1 8.141 0.000 . 1 . . . . . 134 GLN H . 51167 1 782 . 1 . 1 134 134 GLN HA H 1 4.262 0.004 . 1 . . . . . 134 GLN HA . 51167 1 783 . 1 . 1 134 134 GLN C C 13 174.878 0.000 . 1 . . . . . 134 GLN C . 51167 1 784 . 1 . 1 134 134 GLN CA C 13 55.490 0.012 . 1 . . . . . 134 GLN CA . 51167 1 785 . 1 . 1 134 134 GLN CB C 13 29.895 0.019 . 1 . . . . . 134 GLN CB . 51167 1 786 . 1 . 1 134 134 GLN N N 15 122.445 0.019 . 1 . . . . . 134 GLN N . 51167 1 787 . 1 . 1 135 135 ASP H H 1 8.153 0.000 . 1 . . . . . 135 ASP H . 51167 1 788 . 1 . 1 135 135 ASP HA H 1 4.530 0.001 . 1 . . . . . 135 ASP HA . 51167 1 789 . 1 . 1 135 135 ASP C C 13 175.437 0.001 . 1 . . . . . 135 ASP C . 51167 1 790 . 1 . 1 135 135 ASP CA C 13 54.346 0.002 . 1 . . . . . 135 ASP CA . 51167 1 791 . 1 . 1 135 135 ASP CB C 13 41.274 0.042 . 1 . . . . . 135 ASP CB . 51167 1 792 . 1 . 1 135 135 ASP N N 15 121.629 0.026 . 1 . . . . . 135 ASP N . 51167 1 793 . 1 . 1 136 136 TYR H H 1 7.941 0.001 . 1 . . . . . 136 TYR H . 51167 1 794 . 1 . 1 136 136 TYR HA H 1 4.564 0.001 . 1 . . . . . 136 TYR HA . 51167 1 795 . 1 . 1 136 136 TYR C C 13 174.975 0.001 . 1 . . . . . 136 TYR C . 51167 1 796 . 1 . 1 136 136 TYR CA C 13 57.530 0.035 . 1 . . . . . 136 TYR CA . 51167 1 797 . 1 . 1 136 136 TYR CB C 13 39.207 0.038 . 1 . . . . . 136 TYR CB . 51167 1 798 . 1 . 1 136 136 TYR N N 15 120.421 0.021 . 1 . . . . . 136 TYR N . 51167 1 799 . 1 . 1 137 137 GLU H H 1 8.157 0.000 . 1 . . . . . 137 GLU H . 51167 1 800 . 1 . 1 137 137 GLU HA H 1 4.548 0.000 . 1 . . . . . 137 GLU HA . 51167 1 801 . 1 . 1 137 137 GLU C C 13 173.815 0.000 . 1 . . . . . 137 GLU C . 51167 1 802 . 1 . 1 137 137 GLU CA C 13 53.744 0.000 . 1 . . . . . 137 GLU CA . 51167 1 803 . 1 . 1 137 137 GLU CB C 13 30.230 0.063 . 1 . . . . . 137 GLU CB . 51167 1 804 . 1 . 1 137 137 GLU N N 15 125.114 0.018 . 1 . . . . . 137 GLU N . 51167 1 805 . 1 . 1 138 138 PRO HA H 1 4.346 0.000 . 1 . . . . . 138 PRO HA . 51167 1 806 . 1 . 1 138 138 PRO C C 13 176.835 0.000 . 1 . . . . . 138 PRO C . 51167 1 807 . 1 . 1 138 138 PRO CA C 13 62.979 0.007 . 1 . . . . . 138 PRO CA . 51167 1 808 . 1 . 1 138 138 PRO CB C 13 32.247 0.012 . 1 . . . . . 138 PRO CB . 51167 1 809 . 1 . 1 139 139 GLU H H 1 8.404 0.000 . 1 . . . . . 139 GLU H . 51167 1 810 . 1 . 1 139 139 GLU HA H 1 4.202 0.007 . 1 . . . . . 139 GLU HA . 51167 1 811 . 1 . 1 139 139 GLU C C 13 175.298 0.005 . 1 . . . . . 139 GLU C . 51167 1 812 . 1 . 1 139 139 GLU CA C 13 56.696 0.006 . 1 . . . . . 139 GLU CA . 51167 1 813 . 1 . 1 139 139 GLU CB C 13 30.405 0.062 . 1 . . . . . 139 GLU CB . 51167 1 814 . 1 . 1 139 139 GLU N N 15 121.372 0.014 . 1 . . . . . 139 GLU N . 51167 1 815 . 1 . 1 140 140 ALA H H 1 7.853 0.000 . 1 . . . . . 140 ALA H . 51167 1 816 . 1 . 1 140 140 ALA HA H 1 4.121 0.000 . 1 . . . . . 140 ALA HA . 51167 1 817 . 1 . 1 140 140 ALA C C 13 172.362 0.000 . 1 . . . . . 140 ALA C . 51167 1 818 . 1 . 1 140 140 ALA CA C 13 53.807 0.000 . 1 . . . . . 140 ALA CA . 51167 1 819 . 1 . 1 140 140 ALA CB C 13 20.272 0.048 . 1 . . . . . 140 ALA CB . 51167 1 820 . 1 . 1 140 140 ALA N N 15 130.587 0.004 . 1 . . . . . 140 ALA N . 51167 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronucl_NOEs_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronucl_NOEs_1 _Heteronucl_NOE_list.Entry_ID 51167 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name 'HetNOE methionine-oxidized alpha-synuclein' _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val 1000 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 11 '1H-15N heteronoe' . . . 51167 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 1 $software_1 . . 51167 1 2 $software_2 . . 51167 1 3 $software_3 . . 51167 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 3 3 VAL H H 1 . 1 1 3 3 VAL N N 15 0.407 0.014 . . . . . . . . . . 51167 1 2 . 1 1 4 4 PHE H H 1 . 1 1 4 4 PHE N N 15 0.403 0.016 . . . . . . . . . . 51167 1 3 . 1 1 5 5 MHO H H 1 . 1 1 5 5 MHO N N 15 0.489 0.040 . . . . . . . . . . 51167 1 4 . 1 1 6 6 LYS H H 1 . 1 1 6 6 LYS N N 15 0.251 0.035 . . . . . . . . . . 51167 1 5 . 1 1 7 7 GLY H H 1 . 1 1 7 7 GLY N N 15 0.498 0.032 . . . . . . . . . . 51167 1 6 . 1 1 8 8 LEU H H 1 . 1 1 8 8 LEU N N 15 0.433 0.016 . . . . . . . . . . 51167 1 7 . 1 1 9 9 SER H H 1 . 1 1 9 9 SER N N 15 0.499 0.022 . . . . . . . . . . 51167 1 8 . 1 1 10 10 LYS H H 1 . 1 1 10 10 LYS N N 15 0.577 0.040 . . . . . . . . . . 51167 1 9 . 1 1 12 12 LYS H H 1 . 1 1 12 12 LYS N N 15 0.621 0.034 . . . . . . . . . . 51167 1 10 . 1 1 13 13 GLU H H 1 . 1 1 13 13 GLU N N 15 0.540 0.017 . . . . . . . . . . 51167 1 11 . 1 1 14 14 GLY H H 1 . 1 1 14 14 GLY N N 15 0.577 0.034 . . . . . . . . . . 51167 1 12 . 1 1 15 15 VAL H H 1 . 1 1 15 15 VAL N N 15 0.321 0.021 . . . . . . . . . . 51167 1 13 . 1 1 16 16 VAL H H 1 . 1 1 16 16 VAL N N 15 0.241 0.015 . . . . . . . . . . 51167 1 14 . 1 1 17 17 ALA H H 1 . 1 1 17 17 ALA N N 15 0.679 0.027 . . . . . . . . . . 51167 1 15 . 1 1 18 18 ALA H H 1 . 1 1 18 18 ALA N N 15 0.177 0.023 . . . . . . . . . . 51167 1 16 . 1 1 19 19 ALA H H 1 . 1 1 19 19 ALA N N 15 0.570 0.042 . . . . . . . . . . 51167 1 17 . 1 1 20 20 GLU H H 1 . 1 1 20 20 GLU N N 15 0.505 0.019 . . . . . . . . . . 51167 1 18 . 1 1 21 21 LYS H H 1 . 1 1 21 21 LYS N N 15 0.475 0.025 . . . . . . . . . . 51167 1 19 . 1 1 22 22 THR H H 1 . 1 1 22 22 THR N N 15 0.556 0.025 . . . . . . . . . . 51167 1 20 . 1 1 23 23 LYS H H 1 . 1 1 23 23 LYS N N 15 0.458 0.020 . . . . . . . . . . 51167 1 21 . 1 1 24 24 GLN H H 1 . 1 1 24 24 GLN N N 15 0.479 0.020 . . . . . . . . . . 51167 1 22 . 1 1 25 25 GLY H H 1 . 1 1 25 25 GLY N N 15 0.532 0.017 . . . . . . . . . . 51167 1 23 . 1 1 26 26 VAL H H 1 . 1 1 26 26 VAL N N 15 0.423 0.021 . . . . . . . . . . 51167 1 24 . 1 1 27 27 ALA H H 1 . 1 1 27 27 ALA N N 15 0.540 0.027 . . . . . . . . . . 51167 1 25 . 1 1 28 28 GLU H H 1 . 1 1 28 28 GLU N N 15 0.516 0.015 . . . . . . . . . . 51167 1 26 . 1 1 29 29 ALA H H 1 . 1 1 29 29 ALA N N 15 0.414 0.022 . . . . . . . . . . 51167 1 27 . 1 1 30 30 ALA H H 1 . 1 1 30 30 ALA N N 15 0.104 0.011 . . . . . . . . . . 51167 1 28 . 1 1 31 31 GLY H H 1 . 1 1 31 31 GLY N N 15 0.577 0.037 . . . . . . . . . . 51167 1 29 . 1 1 32 32 LYS H H 1 . 1 1 32 32 LYS N N 15 0.216 0.012 . . . . . . . . . . 51167 1 30 . 1 1 33 33 THR H H 1 . 1 1 33 33 THR N N 15 0.464 0.024 . . . . . . . . . . 51167 1 31 . 1 1 34 34 LYS H H 1 . 1 1 34 34 LYS N N 15 0.153 0.024 . . . . . . . . . . 51167 1 32 . 1 1 35 35 GLU H H 1 . 1 1 35 35 GLU N N 15 0.520 0.025 . . . . . . . . . . 51167 1 33 . 1 1 36 36 GLY H H 1 . 1 1 36 36 GLY N N 15 0.492 0.018 . . . . . . . . . . 51167 1 34 . 1 1 37 37 VAL H H 1 . 1 1 37 37 VAL N N 15 0.144 0.011 . . . . . . . . . . 51167 1 35 . 1 1 38 38 LEU H H 1 . 1 1 38 38 LEU N N 15 0.289 0.010 . . . . . . . . . . 51167 1 36 . 1 1 39 39 TYR H H 1 . 1 1 39 39 TYR N N 15 0.046 0.010 . . . . . . . . . . 51167 1 37 . 1 1 40 40 VAL H H 1 . 1 1 40 40 VAL N N 15 0.475 0.019 . . . . . . . . . . 51167 1 38 . 1 1 41 41 GLY H H 1 . 1 1 41 41 GLY N N 15 0.482 0.081 . . . . . . . . . . 51167 1 39 . 1 1 42 42 SER H H 1 . 1 1 42 42 SER N N 15 0.532 0.022 . . . . . . . . . . 51167 1 40 . 1 1 43 43 LYS H H 1 . 1 1 43 43 LYS N N 15 0.501 0.019 . . . . . . . . . . 51167 1 41 . 1 1 44 44 THR H H 1 . 1 1 44 44 THR N N 15 0.506 0.036 . . . . . . . . . . 51167 1 42 . 1 1 46 46 GLU H H 1 . 1 1 46 46 GLU N N 15 0.605 0.034 . . . . . . . . . . 51167 1 43 . 1 1 47 47 GLY H H 1 . 1 1 47 47 GLY N N 15 0.547 0.017 . . . . . . . . . . 51167 1 44 . 1 1 49 49 VAL H H 1 . 1 1 49 49 VAL N N 15 0.546 0.025 . . . . . . . . . . 51167 1 45 . 1 1 50 50 HIS H H 1 . 1 1 50 50 HIS N N 15 0.657 0.029 . . . . . . . . . . 51167 1 46 . 1 1 51 51 GLY H H 1 . 1 1 51 51 GLY N N 15 0.568 0.034 . . . . . . . . . . 51167 1 47 . 1 1 52 52 VAL H H 1 . 1 1 52 52 VAL N N 15 0.016 0.020 . . . . . . . . . . 51167 1 48 . 1 1 53 53 ALA H H 1 . 1 1 53 53 ALA N N 15 0.064 0.020 . . . . . . . . . . 51167 1 49 . 1 1 54 54 THR H H 1 . 1 1 54 54 THR N N 15 0.675 0.033 . . . . . . . . . . 51167 1 50 . 1 1 55 55 VAL H H 1 . 1 1 55 55 VAL N N 15 0.541 0.020 . . . . . . . . . . 51167 1 51 . 1 1 56 56 ALA H H 1 . 1 1 56 56 ALA N N 15 0.777 0.044 . . . . . . . . . . 51167 1 52 . 1 1 57 57 GLU H H 1 . 1 1 57 57 GLU N N 15 0.585 0.015 . . . . . . . . . . 51167 1 53 . 1 1 58 58 LYS H H 1 . 1 1 58 58 LYS N N 15 0.537 0.016 . . . . . . . . . . 51167 1 54 . 1 1 59 59 THR H H 1 . 1 1 59 59 THR N N 15 0.611 0.041 . . . . . . . . . . 51167 1 55 . 1 1 60 60 LYS H H 1 . 1 1 60 60 LYS N N 15 0.556 0.025 . . . . . . . . . . 51167 1 56 . 1 1 61 61 GLU H H 1 . 1 1 61 61 GLU N N 15 0.498 0.025 . . . . . . . . . . 51167 1 57 . 1 1 62 62 GLN H H 1 . 1 1 62 62 GLN N N 15 0.567 0.018 . . . . . . . . . . 51167 1 58 . 1 1 63 63 VAL H H 1 . 1 1 63 63 VAL N N 15 0.545 0.030 . . . . . . . . . . 51167 1 59 . 1 1 64 64 THR H H 1 . 1 1 64 64 THR N N 15 0.538 0.022 . . . . . . . . . . 51167 1 60 . 1 1 65 65 ASN H H 1 . 1 1 65 65 ASN N N 15 0.509 0.014 . . . . . . . . . . 51167 1 61 . 1 1 66 66 VAL H H 1 . 1 1 66 66 VAL N N 15 0.517 0.016 . . . . . . . . . . 51167 1 62 . 1 1 67 67 GLY H H 1 . 1 1 67 67 GLY N N 15 0.342 0.026 . . . . . . . . . . 51167 1 63 . 1 1 68 68 GLY H H 1 . 1 1 68 68 GLY N N 15 0.536 0.016 . . . . . . . . . . 51167 1 64 . 1 1 69 69 ALA H H 1 . 1 1 69 69 ALA N N 15 0.514 0.032 . . . . . . . . . . 51167 1 65 . 1 1 70 70 VAL H H 1 . 1 1 70 70 VAL N N 15 0.602 0.016 . . . . . . . . . . 51167 1 66 . 1 1 71 71 VAL H H 1 . 1 1 71 71 VAL N N 15 0.490 0.019 . . . . . . . . . . 51167 1 67 . 1 1 72 72 THR H H 1 . 1 1 72 72 THR N N 15 0.562 0.026 . . . . . . . . . . 51167 1 68 . 1 1 73 73 GLY H H 1 . 1 1 73 73 GLY N N 15 0.727 0.036 . . . . . . . . . . 51167 1 69 . 1 1 74 74 VAL H H 1 . 1 1 74 74 VAL N N 15 0.662 0.036 . . . . . . . . . . 51167 1 70 . 1 1 75 75 THR H H 1 . 1 1 75 75 THR N N 15 0.608 0.029 . . . . . . . . . . 51167 1 71 . 1 1 76 76 ALA H H 1 . 1 1 76 76 ALA N N 15 0.644 0.031 . . . . . . . . . . 51167 1 72 . 1 1 77 77 VAL H H 1 . 1 1 77 77 VAL N N 15 0.598 0.031 . . . . . . . . . . 51167 1 73 . 1 1 78 78 ALA H H 1 . 1 1 78 78 ALA N N 15 0.760 0.041 . . . . . . . . . . 51167 1 74 . 1 1 79 79 GLN H H 1 . 1 1 79 79 GLN N N 15 0.572 0.020 . . . . . . . . . . 51167 1 75 . 1 1 80 80 LYS H H 1 . 1 1 80 80 LYS N N 15 0.596 0.030 . . . . . . . . . . 51167 1 76 . 1 1 81 81 THR H H 1 . 1 1 81 81 THR N N 15 0.590 0.026 . . . . . . . . . . 51167 1 77 . 1 1 83 83 GLU H H 1 . 1 1 83 83 GLU N N 15 0.507 0.022 . . . . . . . . . . 51167 1 78 . 1 1 84 84 GLY H H 1 . 1 1 84 84 GLY N N 15 0.478 0.019 . . . . . . . . . . 51167 1 79 . 1 1 85 85 ALA H H 1 . 1 1 85 85 ALA N N 15 0.491 0.016 . . . . . . . . . . 51167 1 80 . 1 1 86 86 GLY H H 1 . 1 1 86 86 GLY N N 15 0.442 0.025 . . . . . . . . . . 51167 1 81 . 1 1 87 87 SER H H 1 . 1 1 87 87 SER N N 15 0.446 0.023 . . . . . . . . . . 51167 1 82 . 1 1 88 88 ILE H H 1 . 1 1 88 88 ILE N N 15 0.466 0.023 . . . . . . . . . . 51167 1 83 . 1 1 89 89 ALA H H 1 . 1 1 89 89 ALA N N 15 0.447 0.015 . . . . . . . . . . 51167 1 84 . 1 1 91 91 ALA H H 1 . 1 1 91 91 ALA N N 15 0.002 0.008 . . . . . . . . . . 51167 1 85 . 1 1 92 92 THR H H 1 . 1 1 92 92 THR N N 15 0.475 0.027 . . . . . . . . . . 51167 1 86 . 1 1 93 93 GLY H H 1 . 1 1 93 93 GLY N N 15 0.448 0.027 . . . . . . . . . . 51167 1 87 . 1 1 94 94 PHE H H 1 . 1 1 94 94 PHE N N 15 0.447 0.019 . . . . . . . . . . 51167 1 88 . 1 1 95 95 VAL H H 1 . 1 1 95 95 VAL N N 15 0.344 0.025 . . . . . . . . . . 51167 1 89 . 1 1 96 96 LYS H H 1 . 1 1 96 96 LYS N N 15 0.099 0.015 . . . . . . . . . . 51167 1 90 . 1 1 97 97 LYS H H 1 . 1 1 97 97 LYS N N 15 0.345 0.012 . . . . . . . . . . 51167 1 91 . 1 1 98 98 ASP H H 1 . 1 1 98 98 ASP N N 15 0.232 0.019 . . . . . . . . . . 51167 1 92 . 1 1 99 99 GLN H H 1 . 1 1 99 99 GLN N N 15 0.217 0.020 . . . . . . . . . . 51167 1 93 . 1 1 100 100 LEU H H 1 . 1 1 100 100 LEU N N 15 0.283 0.011 . . . . . . . . . . 51167 1 94 . 1 1 101 101 GLY H H 1 . 1 1 101 101 GLY N N 15 -0.233 0.017 . . . . . . . . . . 51167 1 95 . 1 1 102 102 LYS H H 1 . 1 1 102 102 LYS N N 15 0.216 0.011 . . . . . . . . . . 51167 1 96 . 1 1 103 103 ASN H H 1 . 1 1 103 103 ASN N N 15 -0.224 0.025 . . . . . . . . . . 51167 1 97 . 1 1 104 104 GLU H H 1 . 1 1 104 104 GLU N N 15 -0.326 0.010 . . . . . . . . . . 51167 1 98 . 1 1 105 105 GLU H H 1 . 1 1 105 105 GLU N N 15 -0.430 0.007 . . . . . . . . . . 51167 1 99 . 1 1 106 106 GLY H H 1 . 1 1 106 106 GLY N N 15 -0.529 0.017 . . . . . . . . . . 51167 1 100 . 1 1 107 107 ALA H H 1 . 1 1 107 107 ALA N N 15 -0.397 0.016 . . . . . . . . . . 51167 1 101 . 1 1 109 109 GLN H H 1 . 1 1 109 109 GLN N N 15 -0.408 0.011 . . . . . . . . . . 51167 1 102 . 1 1 110 110 GLU H H 1 . 1 1 110 110 GLU N N 15 -0.382 0.008 . . . . . . . . . . 51167 1 103 . 1 1 111 111 GLY H H 1 . 1 1 111 111 GLY N N 15 -0.585 0.019 . . . . . . . . . . 51167 1 104 . 1 1 112 112 ILE H H 1 . 1 1 112 112 ILE N N 15 -0.159 0.007 . . . . . . . . . . 51167 1 105 . 1 1 113 113 LEU H H 1 . 1 1 113 113 LEU N N 15 -0.766 0.014 . . . . . . . . . . 51167 1 106 . 1 1 114 114 GLU H H 1 . 1 1 114 114 GLU N N 15 -0.530 0.014 . . . . . . . . . . 51167 1 107 . 1 1 115 115 ASP H H 1 . 1 1 115 115 ASP N N 15 -0.262 0.008 . . . . . . . . . . 51167 1 108 . 1 1 116 116 MHO H H 1 . 1 1 116 116 MHO N N 15 -0.198 0.012 . . . . . . . . . . 51167 1 109 . 1 1 118 118 VAL H H 1 . 1 1 118 118 VAL N N 15 -0.290 0.013 . . . . . . . . . . 51167 1 110 . 1 1 119 119 ASP H H 1 . 1 1 119 119 ASP N N 15 -0.294 0.016 . . . . . . . . . . 51167 1 111 . 1 1 121 121 ASP H H 1 . 1 1 121 121 ASP N N 15 -0.216 0.014 . . . . . . . . . . 51167 1 112 . 1 1 122 122 ASN H H 1 . 1 1 122 122 ASN N N 15 -0.120 0.017 . . . . . . . . . . 51167 1 113 . 1 1 123 123 GLU H H 1 . 1 1 123 123 GLU N N 15 -0.300 0.008 . . . . . . . . . . 51167 1 114 . 1 1 124 124 ALA H H 1 . 1 1 124 124 ALA N N 15 -0.328 0.017 . . . . . . . . . . 51167 1 115 . 1 1 125 125 TYR H H 1 . 1 1 125 125 TYR N N 15 -0.041 0.009 . . . . . . . . . . 51167 1 116 . 1 1 126 126 GLU H H 1 . 1 1 126 126 GLU N N 15 -0.417 0.021 . . . . . . . . . . 51167 1 117 . 1 1 127 127 MHO H H 1 . 1 1 127 127 MHO N N 15 -0.432 0.022 . . . . . . . . . . 51167 1 118 . 1 1 129 129 SER H H 1 . 1 1 129 129 SER N N 15 -0.511 0.018 . . . . . . . . . . 51167 1 119 . 1 1 130 130 GLU H H 1 . 1 1 130 130 GLU N N 15 -0.519 0.019 . . . . . . . . . . 51167 1 120 . 1 1 131 131 GLU H H 1 . 1 1 131 131 GLU N N 15 -0.411 0.010 . . . . . . . . . . 51167 1 121 . 1 1 132 132 GLY H H 1 . 1 1 132 132 GLY N N 15 -0.569 0.019 . . . . . . . . . . 51167 1 122 . 1 1 133 133 TYR H H 1 . 1 1 133 133 TYR N N 15 -0.009 0.007 . . . . . . . . . . 51167 1 123 . 1 1 134 134 GLN H H 1 . 1 1 134 134 GLN N N 15 -0.622 0.018 . . . . . . . . . . 51167 1 124 . 1 1 135 135 ASP H H 1 . 1 1 135 135 ASP N N 15 -0.214 0.011 . . . . . . . . . . 51167 1 125 . 1 1 136 136 TYR H H 1 . 1 1 136 136 TYR N N 15 -0.218 0.009 . . . . . . . . . . 51167 1 126 . 1 1 137 137 GLU H H 1 . 1 1 137 137 GLU N N 15 -0.955 0.017 . . . . . . . . . . 51167 1 127 . 1 1 139 139 GLU H H 1 . 1 1 139 139 GLU N N 15 -0.744 0.012 . . . . . . . . . . 51167 1 128 . 1 1 140 140 ALA H H 1 . 1 1 140 140 ALA N N 15 -1.484 0.019 . . . . . . . . . . 51167 1 stop_ save_