data_50896 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50896 _Entry.Title ; Chemical Shift Assignment of SDS micelle-bound alpha-synuclein homogeneusly modified with CEL ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-04-15 _Entry.Accession_date 2021-04-15 _Entry.Last_release_date 2021-04-15 _Entry.Original_release_date 2021-04-15 _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 . . . 0000-0002-1938-3844 50896 2 Juan Frau . . . 0000-0003-2562-9975 50896 3 Bartolome Vilanova . . . 0000-0001-9464-9238 50896 4 Miquel Adrover . . . 0000-0002-4211-9013 50896 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)' . 50896 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50896 heteronucl_NOEs 1 50896 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 396 50896 '15N chemical shifts' 130 50896 '1H chemical shifts' 287 50896 'heteronuclear NOE values' 128 50896 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 . 50896 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' 50896 BMRB 5744 'Human SDS micelle-bound alpha synuclein at different temperature' 50896 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50896 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35662377 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Glycation of alpha-synuclein hampers its binding to synaptic-like vesicles and its driving effect on their fusion ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Cell. Mol. Life Sci.' _Citation.Journal_name_full 'Cellular and molecular life sciences : CMLS' _Citation.Journal_volume 79 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1420-9071 _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 342 _Citation.Page_last 342 _Citation.Year 2022 _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 . . . . 50896 1 2 Juan Frau . . . . 50896 1 3 Bartolome Vilanova . . . . 50896 1 4 Miquel Adrover . . . . 50896 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50896 _Assembly.ID 1 _Assembly.Name alpha-synuclein-CEL _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 15531.5 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 alpha-synuclein-CEL 1 $entity_1 . . yes native no no . . . 50896 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50896 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MDVFMKGLSKAKEGVVAAAE KTKQGVAEAAGKTKEGVLYV GSKTKEGVVHGVATVAEKTK EQVTNVGGAVVTGVTAVAQK TVEGAGSIAAATGFVKKDQL GKNEEGAPQEGILEDMPVDP DNEAYEMPSEEGYQDYEPEA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 140 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation ; All the 15 Lys residues and the N-terminal amino group have been replaced by N(epsilon)-(1-carboxyethyl)lysine (CEL). It is one of the main Advanced Glycation End-Products formed in presence of methylglyoxal. ; _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes PDB 1xq8 . alpha-synuclein . . . . . . . . . . . . . . 50896 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 50896 1 2 . ASP . 50896 1 3 . VAL . 50896 1 4 . PHE . 50896 1 5 . MET . 50896 1 6 . LYS . 50896 1 7 . GLY . 50896 1 8 . LEU . 50896 1 9 . SER . 50896 1 10 . LYS . 50896 1 11 . ALA . 50896 1 12 . LYS . 50896 1 13 . GLU . 50896 1 14 . GLY . 50896 1 15 . VAL . 50896 1 16 . VAL . 50896 1 17 . ALA . 50896 1 18 . ALA . 50896 1 19 . ALA . 50896 1 20 . GLU . 50896 1 21 . LYS . 50896 1 22 . THR . 50896 1 23 . LYS . 50896 1 24 . GLN . 50896 1 25 . GLY . 50896 1 26 . VAL . 50896 1 27 . ALA . 50896 1 28 . GLU . 50896 1 29 . ALA . 50896 1 30 . ALA . 50896 1 31 . GLY . 50896 1 32 . LYS . 50896 1 33 . THR . 50896 1 34 . LYS . 50896 1 35 . GLU . 50896 1 36 . GLY . 50896 1 37 . VAL . 50896 1 38 . LEU . 50896 1 39 . TYR . 50896 1 40 . VAL . 50896 1 41 . GLY . 50896 1 42 . SER . 50896 1 43 . LYS . 50896 1 44 . THR . 50896 1 45 . LYS . 50896 1 46 . GLU . 50896 1 47 . GLY . 50896 1 48 . VAL . 50896 1 49 . VAL . 50896 1 50 . HIS . 50896 1 51 . GLY . 50896 1 52 . VAL . 50896 1 53 . ALA . 50896 1 54 . THR . 50896 1 55 . VAL . 50896 1 56 . ALA . 50896 1 57 . GLU . 50896 1 58 . LYS . 50896 1 59 . THR . 50896 1 60 . LYS . 50896 1 61 . GLU . 50896 1 62 . GLN . 50896 1 63 . VAL . 50896 1 64 . THR . 50896 1 65 . ASN . 50896 1 66 . VAL . 50896 1 67 . GLY . 50896 1 68 . GLY . 50896 1 69 . ALA . 50896 1 70 . VAL . 50896 1 71 . VAL . 50896 1 72 . THR . 50896 1 73 . GLY . 50896 1 74 . VAL . 50896 1 75 . THR . 50896 1 76 . ALA . 50896 1 77 . VAL . 50896 1 78 . ALA . 50896 1 79 . GLN . 50896 1 80 . LYS . 50896 1 81 . THR . 50896 1 82 . VAL . 50896 1 83 . GLU . 50896 1 84 . GLY . 50896 1 85 . ALA . 50896 1 86 . GLY . 50896 1 87 . SER . 50896 1 88 . ILE . 50896 1 89 . ALA . 50896 1 90 . ALA . 50896 1 91 . ALA . 50896 1 92 . THR . 50896 1 93 . GLY . 50896 1 94 . PHE . 50896 1 95 . VAL . 50896 1 96 . LYS . 50896 1 97 . LYS . 50896 1 98 . ASP . 50896 1 99 . GLN . 50896 1 100 . LEU . 50896 1 101 . GLY . 50896 1 102 . LYS . 50896 1 103 . ASN . 50896 1 104 . GLU . 50896 1 105 . GLU . 50896 1 106 . GLY . 50896 1 107 . ALA . 50896 1 108 . PRO . 50896 1 109 . GLN . 50896 1 110 . GLU . 50896 1 111 . GLY . 50896 1 112 . ILE . 50896 1 113 . LEU . 50896 1 114 . GLU . 50896 1 115 . ASP . 50896 1 116 . MET . 50896 1 117 . PRO . 50896 1 118 . VAL . 50896 1 119 . ASP . 50896 1 120 . PRO . 50896 1 121 . ASP . 50896 1 122 . ASN . 50896 1 123 . GLU . 50896 1 124 . ALA . 50896 1 125 . TYR . 50896 1 126 . GLU . 50896 1 127 . MET . 50896 1 128 . PRO . 50896 1 129 . SER . 50896 1 130 . GLU . 50896 1 131 . GLU . 50896 1 132 . GLY . 50896 1 133 . TYR . 50896 1 134 . GLN . 50896 1 135 . ASP . 50896 1 136 . TYR . 50896 1 137 . GLU . 50896 1 138 . PRO . 50896 1 139 . GLU . 50896 1 140 . ALA . 50896 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 50896 1 . ASP 2 2 50896 1 . VAL 3 3 50896 1 . PHE 4 4 50896 1 . MET 5 5 50896 1 . LYS 6 6 50896 1 . GLY 7 7 50896 1 . LEU 8 8 50896 1 . SER 9 9 50896 1 . LYS 10 10 50896 1 . ALA 11 11 50896 1 . LYS 12 12 50896 1 . GLU 13 13 50896 1 . GLY 14 14 50896 1 . VAL 15 15 50896 1 . VAL 16 16 50896 1 . ALA 17 17 50896 1 . ALA 18 18 50896 1 . ALA 19 19 50896 1 . GLU 20 20 50896 1 . LYS 21 21 50896 1 . THR 22 22 50896 1 . LYS 23 23 50896 1 . GLN 24 24 50896 1 . GLY 25 25 50896 1 . VAL 26 26 50896 1 . ALA 27 27 50896 1 . GLU 28 28 50896 1 . ALA 29 29 50896 1 . ALA 30 30 50896 1 . GLY 31 31 50896 1 . LYS 32 32 50896 1 . THR 33 33 50896 1 . LYS 34 34 50896 1 . GLU 35 35 50896 1 . GLY 36 36 50896 1 . VAL 37 37 50896 1 . LEU 38 38 50896 1 . TYR 39 39 50896 1 . VAL 40 40 50896 1 . GLY 41 41 50896 1 . SER 42 42 50896 1 . LYS 43 43 50896 1 . THR 44 44 50896 1 . LYS 45 45 50896 1 . GLU 46 46 50896 1 . GLY 47 47 50896 1 . VAL 48 48 50896 1 . VAL 49 49 50896 1 . HIS 50 50 50896 1 . GLY 51 51 50896 1 . VAL 52 52 50896 1 . ALA 53 53 50896 1 . THR 54 54 50896 1 . VAL 55 55 50896 1 . ALA 56 56 50896 1 . GLU 57 57 50896 1 . LYS 58 58 50896 1 . THR 59 59 50896 1 . LYS 60 60 50896 1 . GLU 61 61 50896 1 . GLN 62 62 50896 1 . VAL 63 63 50896 1 . THR 64 64 50896 1 . ASN 65 65 50896 1 . VAL 66 66 50896 1 . GLY 67 67 50896 1 . GLY 68 68 50896 1 . ALA 69 69 50896 1 . VAL 70 70 50896 1 . VAL 71 71 50896 1 . THR 72 72 50896 1 . GLY 73 73 50896 1 . VAL 74 74 50896 1 . THR 75 75 50896 1 . ALA 76 76 50896 1 . VAL 77 77 50896 1 . ALA 78 78 50896 1 . GLN 79 79 50896 1 . LYS 80 80 50896 1 . THR 81 81 50896 1 . VAL 82 82 50896 1 . GLU 83 83 50896 1 . GLY 84 84 50896 1 . ALA 85 85 50896 1 . GLY 86 86 50896 1 . SER 87 87 50896 1 . ILE 88 88 50896 1 . ALA 89 89 50896 1 . ALA 90 90 50896 1 . ALA 91 91 50896 1 . THR 92 92 50896 1 . GLY 93 93 50896 1 . PHE 94 94 50896 1 . VAL 95 95 50896 1 . LYS 96 96 50896 1 . LYS 97 97 50896 1 . ASP 98 98 50896 1 . GLN 99 99 50896 1 . LEU 100 100 50896 1 . GLY 101 101 50896 1 . LYS 102 102 50896 1 . ASN 103 103 50896 1 . GLU 104 104 50896 1 . GLU 105 105 50896 1 . GLY 106 106 50896 1 . ALA 107 107 50896 1 . PRO 108 108 50896 1 . GLN 109 109 50896 1 . GLU 110 110 50896 1 . GLY 111 111 50896 1 . ILE 112 112 50896 1 . LEU 113 113 50896 1 . GLU 114 114 50896 1 . ASP 115 115 50896 1 . MET 116 116 50896 1 . PRO 117 117 50896 1 . VAL 118 118 50896 1 . ASP 119 119 50896 1 . PRO 120 120 50896 1 . ASP 121 121 50896 1 . ASN 122 122 50896 1 . GLU 123 123 50896 1 . ALA 124 124 50896 1 . TYR 125 125 50896 1 . GLU 126 126 50896 1 . MET 127 127 50896 1 . PRO 128 128 50896 1 . SER 129 129 50896 1 . GLU 130 130 50896 1 . GLU 131 131 50896 1 . GLY 132 132 50896 1 . TYR 133 133 50896 1 . GLN 134 134 50896 1 . ASP 135 135 50896 1 . TYR 136 136 50896 1 . GLU 137 137 50896 1 . PRO 138 138 50896 1 . GLU 139 139 50896 1 . ALA 140 140 50896 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 50896 _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 . . . . . . . . . . . . . 50896 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 50896 _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 . . . 50896 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50896 _Sample.ID 1 _Sample.Name 'alpha-synuclein-CEL 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 alpha-synuclein-CEL '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.23 . . mM . . . . 50896 1 2 SDS [U-2H] . . . . . . 40 . . mM . . . . 50896 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50896 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 50896 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Experimental conditions' _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 50896 1 temperature 310 . K 50896 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50896 _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 . 50896 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50896 _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 . 50896 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50896 _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' . 50896 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 50896 _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 50896 _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 . . . . . . . . . . . . . . . . . 50896 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50896 1 3 '3D CBCACONH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50896 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50896 1 5 '3D HNCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50896 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50896 1 7 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50896 1 8 '3D CCCONH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50896 1 9 '3D HAHN' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50896 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50896 1 11 '3D 1H-13C NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50896 1 12 '1H-15N heteronoe' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50896 1 13 'T1/R1 relaxation' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50896 1 14 'T2/R2 relaxation' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50896 1 15 '3D HBHANH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50896 1 16 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50896 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 50896 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name aS-CEL _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 . . . . . 50896 1 H 1 water protons . . . . ppm 4.892 internal direct 1 . . . . . 50896 1 N 15 water protons . . . . ppm 0.000 na indirect 0.101329118 . . . . . 50896 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 50896 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Assignments_CEL_SDS _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' . . . 50896 1 2 '3D HNCACB' . . . 50896 1 3 '3D CBCACONH' . . . 50896 1 4 '3D HNCO' . . . 50896 1 5 '3D HNCACO' . . . 50896 1 7 '3D 1H-15N TOCSY' . . . 50896 1 9 '3D HAHN' . . . 50896 1 15 '3D HBHANH' . . . 50896 1 16 '3D HBHA(CO)NH' . . . 50896 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 3 $software_3 . . 50896 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 4.839 0.000 . 1 . . . . . 2 ASP HA . 50896 1 2 . 1 . 1 2 2 ASP C C 13 175.722 0.000 . 1 . . . . . 2 ASP C . 50896 1 3 . 1 . 1 2 2 ASP CA C 13 54.708 0.000 . 1 . . . . . 2 ASP CA . 50896 1 4 . 1 . 1 2 2 ASP CB C 13 41.330 0.000 . 1 . . . . . 2 ASP CB . 50896 1 5 . 1 . 1 3 3 VAL H H 1 8.016 0.001 . 1 . . . . . 3 VAL H . 50896 1 6 . 1 . 1 3 3 VAL HA H 1 3.919 0.005 . 1 . . . . . 3 VAL HA . 50896 1 7 . 1 . 1 3 3 VAL C C 13 176.185 0.000 . 1 . . . . . 3 VAL C . 50896 1 8 . 1 . 1 3 3 VAL CA C 13 64.037 0.006 . 1 . . . . . 3 VAL CA . 50896 1 9 . 1 . 1 3 3 VAL CB C 13 32.450 0.048 . 1 . . . . . 3 VAL CB . 50896 1 10 . 1 . 1 3 3 VAL N N 15 119.225 0.041 . 1 . . . . . 3 VAL N . 50896 1 11 . 1 . 1 4 4 PHE H H 1 8.010 0.000 . 1 . . . . . 4 PHE H . 50896 1 12 . 1 . 1 4 4 PHE HA H 1 4.488 0.002 . 1 . . . . . 4 PHE HA . 50896 1 13 . 1 . 1 4 4 PHE C C 13 176.558 0.000 . 1 . . . . . 4 PHE C . 50896 1 14 . 1 . 1 4 4 PHE CA C 13 59.590 0.003 . 1 . . . . . 4 PHE CA . 50896 1 15 . 1 . 1 4 4 PHE CB C 13 38.758 0.043 . 1 . . . . . 4 PHE CB . 50896 1 16 . 1 . 1 4 4 PHE N N 15 120.574 0.020 . 1 . . . . . 4 PHE N . 50896 1 17 . 1 . 1 5 5 MET H H 1 7.983 0.001 . 1 . . . . . 5 MET H . 50896 1 18 . 1 . 1 5 5 MET HA H 1 4.316 0.001 . 1 . . . . . 5 MET HA . 50896 1 19 . 1 . 1 5 5 MET C C 13 176.661 0.000 . 1 . . . . . 5 MET C . 50896 1 20 . 1 . 1 5 5 MET CA C 13 56.981 0.019 . 1 . . . . . 5 MET CA . 50896 1 21 . 1 . 1 5 5 MET CB C 13 32.150 0.057 . 1 . . . . . 5 MET CB . 50896 1 22 . 1 . 1 5 5 MET N N 15 118.570 0.011 . 1 . . . . . 5 MET N . 50896 1 23 . 1 . 1 6 6 LYS H H 1 8.181 0.001 . 1 . . . . . 6 LYS H . 50896 1 24 . 1 . 1 6 6 LYS HA H 1 4.086 0.000 . 1 . . . . . 6 LYS HA . 50896 1 25 . 1 . 1 6 6 LYS C C 13 178.556 0.000 . 1 . . . . . 6 LYS C . 50896 1 26 . 1 . 1 6 6 LYS CA C 13 58.446 0.001 . 1 . . . . . 6 LYS CA . 50896 1 27 . 1 . 1 6 6 LYS CB C 13 32.506 0.016 . 1 . . . . . 6 LYS CB . 50896 1 28 . 1 . 1 6 6 LYS N N 15 120.379 0.014 . 1 . . . . . 6 LYS N . 50896 1 29 . 1 . 1 7 7 GLY H H 1 8.222 0.001 . 1 . . . . . 7 GLY H . 50896 1 30 . 1 . 1 7 7 GLY HA2 H 1 3.931 0.000 . 2 . . . . . 7 GLY HA2 . 50896 1 31 . 1 . 1 7 7 GLY HA3 H 1 3.931 0.000 . 2 . . . . . 7 GLY HA3 . 50896 1 32 . 1 . 1 7 7 GLY C C 13 174.990 0.000 . 1 . . . . . 7 GLY C . 50896 1 33 . 1 . 1 7 7 GLY CA C 13 46.581 0.000 . 1 . . . . . 7 GLY CA . 50896 1 34 . 1 . 1 7 7 GLY N N 15 107.887 0.027 . 1 . . . . . 7 GLY N . 50896 1 35 . 1 . 1 8 8 LEU H H 1 8.140 0.005 . 1 . . . . . 8 LEU H . 50896 1 36 . 1 . 1 8 8 LEU HA H 1 4.114 0.002 . 1 . . . . . 8 LEU HA . 50896 1 37 . 1 . 1 8 8 LEU C C 13 178.307 0.001 . 1 . . . . . 8 LEU C . 50896 1 38 . 1 . 1 8 8 LEU CA C 13 57.446 0.003 . 1 . . . . . 8 LEU CA . 50896 1 39 . 1 . 1 8 8 LEU CB C 13 41.912 0.003 . 1 . . . . . 8 LEU CB . 50896 1 40 . 1 . 1 8 8 LEU N N 15 121.201 0.041 . 1 . . . . . 8 LEU N . 50896 1 41 . 1 . 1 9 9 SER H H 1 8.044 0.001 . 1 . . . . . 9 SER H . 50896 1 42 . 1 . 1 9 9 SER HA H 1 4.177 0.002 . 1 . . . . . 9 SER HA . 50896 1 43 . 1 . 1 9 9 SER C C 13 176.584 0.000 . 1 . . . . . 9 SER C . 50896 1 44 . 1 . 1 9 9 SER CA C 13 61.749 0.009 . 1 . . . . . 9 SER CA . 50896 1 45 . 1 . 1 9 9 SER CB C 13 63.023 0.013 . 1 . . . . . 9 SER CB . 50896 1 46 . 1 . 1 9 9 SER N N 15 113.509 0.019 . 1 . . . . . 9 SER N . 50896 1 47 . 1 . 1 10 10 LYS H H 1 7.790 0.000 . 1 . . . . . 10 LYS H . 50896 1 48 . 1 . 1 10 10 LYS HA H 1 4.238 0.000 . 1 . . . . . 10 LYS HA . 50896 1 49 . 1 . 1 10 10 LYS CA C 13 58.065 0.000 . 1 . . . . . 10 LYS CA . 50896 1 50 . 1 . 1 10 10 LYS CB C 13 32.181 0.057 . 1 . . . . . 10 LYS CB . 50896 1 51 . 1 . 1 10 10 LYS N N 15 121.059 0.062 . 1 . . . . . 10 LYS N . 50896 1 52 . 1 . 1 11 11 ALA HA H 1 4.206 0.000 . 1 . . . . . 11 ALA HA . 50896 1 53 . 1 . 1 11 11 ALA C C 13 178.475 0.000 . 1 . . . . . 11 ALA C . 50896 1 54 . 1 . 1 11 11 ALA CA C 13 54.302 0.000 . 1 . . . . . 11 ALA CA . 50896 1 55 . 1 . 1 11 11 ALA CB C 13 18.619 0.000 . 1 . . . . . 11 ALA CB . 50896 1 56 . 1 . 1 12 12 LYS H H 1 8.176 0.000 . 1 . . . . . 12 LYS H . 50896 1 57 . 1 . 1 12 12 LYS HA H 1 3.886 0.004 . 1 . . . . . 12 LYS HA . 50896 1 58 . 1 . 1 12 12 LYS C C 13 177.602 0.000 . 1 . . . . . 12 LYS C . 50896 1 59 . 1 . 1 12 12 LYS CA C 13 59.956 0.010 . 1 . . . . . 12 LYS CA . 50896 1 60 . 1 . 1 12 12 LYS CB C 13 32.255 0.013 . 1 . . . . . 12 LYS CB . 50896 1 61 . 1 . 1 12 12 LYS N N 15 117.462 0.025 . 1 . . . . . 12 LYS N . 50896 1 62 . 1 . 1 13 13 GLU H H 1 7.977 0.001 . 1 . . . . . 13 GLU H . 50896 1 63 . 1 . 1 13 13 GLU HA H 1 4.061 0.011 . 1 . . . . . 13 GLU HA . 50896 1 64 . 1 . 1 13 13 GLU C C 13 179.286 0.000 . 1 . . . . . 13 GLU C . 50896 1 65 . 1 . 1 13 13 GLU CA C 13 59.086 0.002 . 1 . . . . . 13 GLU CA . 50896 1 66 . 1 . 1 13 13 GLU CB C 13 29.406 0.056 . 1 . . . . . 13 GLU CB . 50896 1 67 . 1 . 1 13 13 GLU N N 15 116.969 0.023 . 1 . . . . . 13 GLU N . 50896 1 68 . 1 . 1 14 14 GLY H H 1 8.208 0.001 . 1 . . . . . 14 GLY H . 50896 1 69 . 1 . 1 14 14 GLY HA2 H 1 3.867 0.001 . 2 . . . . . 14 GLY HA2 . 50896 1 70 . 1 . 1 14 14 GLY HA3 H 1 3.867 0.001 . 2 . . . . . 14 GLY HA3 . 50896 1 71 . 1 . 1 14 14 GLY C C 13 175.795 0.000 . 1 . . . . . 14 GLY C . 50896 1 72 . 1 . 1 14 14 GLY CA C 13 46.912 0.005 . 1 . . . . . 14 GLY CA . 50896 1 73 . 1 . 1 14 14 GLY N N 15 107.555 0.036 . 1 . . . . . 14 GLY N . 50896 1 74 . 1 . 1 15 15 VAL H H 1 8.218 0.024 . 1 . . . . . 15 VAL H . 50896 1 75 . 1 . 1 15 15 VAL HA H 1 3.774 0.003 . 1 . . . . . 15 VAL HA . 50896 1 76 . 1 . 1 15 15 VAL C C 13 177.116 0.000 . 1 . . . . . 15 VAL C . 50896 1 77 . 1 . 1 15 15 VAL CA C 13 66.349 0.002 . 1 . . . . . 15 VAL CA . 50896 1 78 . 1 . 1 15 15 VAL CB C 13 31.682 0.026 . 1 . . . . . 15 VAL CB . 50896 1 79 . 1 . 1 15 15 VAL N N 15 121.995 0.027 . 1 . . . . . 15 VAL N . 50896 1 80 . 1 . 1 16 16 VAL H H 1 8.035 0.001 . 1 . . . . . 16 VAL H . 50896 1 81 . 1 . 1 16 16 VAL HA H 1 3.635 0.003 . 1 . . . . . 16 VAL HA . 50896 1 82 . 1 . 1 16 16 VAL C C 13 178.145 0.010 . 1 . . . . . 16 VAL C . 50896 1 83 . 1 . 1 16 16 VAL CA C 13 66.777 0.002 . 1 . . . . . 16 VAL CA . 50896 1 84 . 1 . 1 16 16 VAL CB C 13 31.664 0.006 . 1 . . . . . 16 VAL CB . 50896 1 85 . 1 . 1 16 16 VAL N N 15 119.631 0.037 . 1 . . . . . 16 VAL N . 50896 1 86 . 1 . 1 17 17 ALA H H 1 7.890 0.001 . 1 . . . . . 17 ALA H . 50896 1 87 . 1 . 1 17 17 ALA HA H 1 4.220 0.008 . 1 . . . . . 17 ALA HA . 50896 1 88 . 1 . 1 17 17 ALA C C 13 180.373 0.000 . 1 . . . . . 17 ALA C . 50896 1 89 . 1 . 1 17 17 ALA CA C 13 54.815 0.016 . 1 . . . . . 17 ALA CA . 50896 1 90 . 1 . 1 17 17 ALA CB C 13 18.219 0.025 . 1 . . . . . 17 ALA CB . 50896 1 91 . 1 . 1 17 17 ALA N N 15 121.401 0.009 . 1 . . . . . 17 ALA N . 50896 1 92 . 1 . 1 18 18 ALA H H 1 8.011 0.000 . 1 . . . . . 18 ALA H . 50896 1 93 . 1 . 1 18 18 ALA HA H 1 4.201 0.002 . 1 . . . . . 18 ALA HA . 50896 1 94 . 1 . 1 18 18 ALA C C 13 180.141 0.000 . 1 . . . . . 18 ALA C . 50896 1 95 . 1 . 1 18 18 ALA CA C 13 54.609 0.010 . 1 . . . . . 18 ALA CA . 50896 1 96 . 1 . 1 18 18 ALA CB C 13 18.525 0.032 . 1 . . . . . 18 ALA CB . 50896 1 97 . 1 . 1 18 18 ALA N N 15 120.830 0.023 . 1 . . . . . 18 ALA N . 50896 1 98 . 1 . 1 19 19 ALA H H 1 8.555 0.002 . 1 . . . . . 19 ALA H . 50896 1 99 . 1 . 1 19 19 ALA HA H 1 4.064 0.016 . 1 . . . . . 19 ALA HA . 50896 1 100 . 1 . 1 19 19 ALA C C 13 179.275 0.001 . 1 . . . . . 19 ALA C . 50896 1 101 . 1 . 1 19 19 ALA CA C 13 55.097 0.008 . 1 . . . . . 19 ALA CA . 50896 1 102 . 1 . 1 19 19 ALA CB C 13 18.215 0.022 . 1 . . . . . 19 ALA CB . 50896 1 103 . 1 . 1 19 19 ALA N N 15 122.609 0.023 . 1 . . . . . 19 ALA N . 50896 1 104 . 1 . 1 20 20 GLU H H 1 8.229 0.001 . 1 . . . . . 20 GLU H . 50896 1 105 . 1 . 1 20 20 GLU HA H 1 4.094 0.003 . 1 . . . . . 20 GLU HA . 50896 1 106 . 1 . 1 20 20 GLU C C 13 177.612 0.000 . 1 . . . . . 20 GLU C . 50896 1 107 . 1 . 1 20 20 GLU CA C 13 59.168 0.000 . 1 . . . . . 20 GLU CA . 50896 1 108 . 1 . 1 20 20 GLU CB C 13 29.529 0.000 . 1 . . . . . 20 GLU CB . 50896 1 109 . 1 . 1 20 20 GLU N N 15 117.847 0.026 . 1 . . . . . 20 GLU N . 50896 1 110 . 1 . 1 21 21 LYS H H 1 7.841 0.000 . 1 . . . . . 21 LYS H . 50896 1 111 . 1 . 1 21 21 LYS HA H 1 4.222 0.006 . 1 . . . . . 21 LYS HA . 50896 1 112 . 1 . 1 21 21 LYS CA C 13 58.072 0.000 . 1 . . . . . 21 LYS CA . 50896 1 113 . 1 . 1 21 21 LYS CB C 13 32.740 0.060 . 1 . . . . . 21 LYS CB . 50896 1 114 . 1 . 1 21 21 LYS N N 15 118.745 0.021 . 1 . . . . . 21 LYS N . 50896 1 115 . 1 . 1 22 22 THR HA H 1 4.108 0.000 . 1 . . . . . 22 THR HA . 50896 1 116 . 1 . 1 22 22 THR C C 13 174.955 0.000 . 1 . . . . . 22 THR C . 50896 1 117 . 1 . 1 22 22 THR CA C 13 65.464 0.000 . 1 . . . . . 22 THR CA . 50896 1 118 . 1 . 1 22 22 THR CB C 13 68.923 0.000 . 1 . . . . . 22 THR CB . 50896 1 119 . 1 . 1 23 23 LYS H H 1 8.192 0.004 . 1 . . . . . 23 LYS H . 50896 1 120 . 1 . 1 23 23 LYS HA H 1 3.994 0.003 . 1 . . . . . 23 LYS HA . 50896 1 121 . 1 . 1 23 23 LYS C C 13 177.781 0.000 . 1 . . . . . 23 LYS C . 50896 1 122 . 1 . 1 23 23 LYS CA C 13 59.317 0.011 . 1 . . . . . 23 LYS CA . 50896 1 123 . 1 . 1 23 23 LYS CB C 13 32.474 0.047 . 1 . . . . . 23 LYS CB . 50896 1 124 . 1 . 1 23 23 LYS N N 15 121.526 0.051 . 1 . . . . . 23 LYS N . 50896 1 125 . 1 . 1 24 24 GLN H H 1 8.000 0.002 . 1 . . . . . 24 GLN H . 50896 1 126 . 1 . 1 24 24 GLN HA H 1 4.203 0.013 . 1 . . . . . 24 GLN HA . 50896 1 127 . 1 . 1 24 24 GLN C C 13 177.757 0.005 . 1 . . . . . 24 GLN C . 50896 1 128 . 1 . 1 24 24 GLN CA C 13 57.770 0.001 . 1 . . . . . 24 GLN CA . 50896 1 129 . 1 . 1 24 24 GLN CB C 13 28.770 0.027 . 1 . . . . . 24 GLN CB . 50896 1 130 . 1 . 1 24 24 GLN N N 15 117.605 0.041 . 1 . . . . . 24 GLN N . 50896 1 131 . 1 . 1 25 25 GLY H H 1 8.193 0.000 . 1 . . . . . 25 GLY H . 50896 1 132 . 1 . 1 25 25 GLY HA2 H 1 3.972 0.001 . 2 . . . . . 25 GLY HA2 . 50896 1 133 . 1 . 1 25 25 GLY HA3 H 1 3.972 0.001 . 2 . . . . . 25 GLY HA3 . 50896 1 134 . 1 . 1 25 25 GLY C C 13 175.838 0.002 . 1 . . . . . 25 GLY C . 50896 1 135 . 1 . 1 25 25 GLY CA C 13 46.531 0.001 . 1 . . . . . 25 GLY CA . 50896 1 136 . 1 . 1 25 25 GLY N N 15 108.191 0.015 . 1 . . . . . 25 GLY N . 50896 1 137 . 1 . 1 26 26 VAL H H 1 8.207 0.003 . 1 . . . . . 26 VAL H . 50896 1 138 . 1 . 1 26 26 VAL HA H 1 3.837 0.002 . 1 . . . . . 26 VAL HA . 50896 1 139 . 1 . 1 26 26 VAL C C 13 176.946 0.005 . 1 . . . . . 26 VAL C . 50896 1 140 . 1 . 1 26 26 VAL CA C 13 65.358 0.012 . 1 . . . . . 26 VAL CA . 50896 1 141 . 1 . 1 26 26 VAL CB C 13 31.919 0.015 . 1 . . . . . 26 VAL CB . 50896 1 142 . 1 . 1 26 26 VAL N N 15 120.778 0.029 . 1 . . . . . 26 VAL N . 50896 1 143 . 1 . 1 27 27 ALA H H 1 8.087 0.003 . 1 . . . . . 27 ALA H . 50896 1 144 . 1 . 1 27 27 ALA HA H 1 4.139 0.006 . 1 . . . . . 27 ALA HA . 50896 1 145 . 1 . 1 27 27 ALA C C 13 180.076 0.002 . 1 . . . . . 27 ALA C . 50896 1 146 . 1 . 1 27 27 ALA CA C 13 54.798 0.003 . 1 . . . . . 27 ALA CA . 50896 1 147 . 1 . 1 27 27 ALA CB C 13 18.496 0.016 . 1 . . . . . 27 ALA CB . 50896 1 148 . 1 . 1 27 27 ALA N N 15 122.415 0.017 . 1 . . . . . 27 ALA N . 50896 1 149 . 1 . 1 28 28 GLU H H 1 8.066 0.001 . 1 . . . . . 28 GLU H . 50896 1 150 . 1 . 1 28 28 GLU HA H 1 4.148 0.001 . 1 . . . . . 28 GLU HA . 50896 1 151 . 1 . 1 28 28 GLU C C 13 178.046 0.001 . 1 . . . . . 28 GLU C . 50896 1 152 . 1 . 1 28 28 GLU CA C 13 58.120 0.001 . 1 . . . . . 28 GLU CA . 50896 1 153 . 1 . 1 28 28 GLU CB C 13 29.351 0.025 . 1 . . . . . 28 GLU CB . 50896 1 154 . 1 . 1 28 28 GLU N N 15 117.748 0.007 . 1 . . . . . 28 GLU N . 50896 1 155 . 1 . 1 29 29 ALA H H 1 7.938 0.001 . 1 . . . . . 29 ALA H . 50896 1 156 . 1 . 1 29 29 ALA HA H 1 4.236 0.007 . 1 . . . . . 29 ALA HA . 50896 1 157 . 1 . 1 29 29 ALA C C 13 178.965 0.009 . 1 . . . . . 29 ALA C . 50896 1 158 . 1 . 1 29 29 ALA CA C 13 54.116 0.005 . 1 . . . . . 29 ALA CA . 50896 1 159 . 1 . 1 29 29 ALA CB C 13 18.850 0.051 . 1 . . . . . 29 ALA CB . 50896 1 160 . 1 . 1 29 29 ALA N N 15 122.483 0.045 . 1 . . . . . 29 ALA N . 50896 1 161 . 1 . 1 30 30 ALA H H 1 8.316 0.000 . 1 . . . . . 30 ALA H . 50896 1 162 . 1 . 1 30 30 ALA HA H 1 4.162 0.001 . 1 . . . . . 30 ALA HA . 50896 1 163 . 1 . 1 30 30 ALA C C 13 178.985 0.000 . 1 . . . . . 30 ALA C . 50896 1 164 . 1 . 1 30 30 ALA CA C 13 54.394 0.000 . 1 . . . . . 30 ALA CA . 50896 1 165 . 1 . 1 30 30 ALA CB C 13 18.533 0.063 . 1 . . . . . 30 ALA CB . 50896 1 166 . 1 . 1 30 30 ALA N N 15 121.043 0.056 . 1 . . . . . 30 ALA N . 50896 1 167 . 1 . 1 31 31 GLY H H 1 8.083 0.001 . 1 . . . . . 31 GLY H . 50896 1 168 . 1 . 1 31 31 GLY HA2 H 1 3.989 0.002 . 2 . . . . . 31 GLY HA2 . 50896 1 169 . 1 . 1 31 31 GLY HA3 H 1 3.989 0.002 . 2 . . . . . 31 GLY HA3 . 50896 1 170 . 1 . 1 31 31 GLY C C 13 175.112 0.008 . 1 . . . . . 31 GLY C . 50896 1 171 . 1 . 1 31 31 GLY CA C 13 46.268 0.000 . 1 . . . . . 31 GLY CA . 50896 1 172 . 1 . 1 31 31 GLY N N 15 105.946 0.040 . 1 . . . . . 31 GLY N . 50896 1 173 . 1 . 1 32 32 LYS H H 1 7.903 0.002 . 1 . . . . . 32 LYS H . 50896 1 174 . 1 . 1 32 32 LYS HA H 1 4.376 0.000 . 1 . . . . . 32 LYS HA . 50896 1 175 . 1 . 1 32 32 LYS C C 13 177.490 0.002 . 1 . . . . . 32 LYS C . 50896 1 176 . 1 . 1 32 32 LYS CA C 13 56.893 0.011 . 1 . . . . . 32 LYS CA . 50896 1 177 . 1 . 1 32 32 LYS CB C 13 32.892 0.041 . 1 . . . . . 32 LYS CB . 50896 1 178 . 1 . 1 32 32 LYS N N 15 119.795 0.009 . 1 . . . . . 32 LYS N . 50896 1 179 . 1 . 1 33 33 THR H H 1 7.904 0.002 . 1 . . . . . 33 THR H . 50896 1 180 . 1 . 1 33 33 THR HA H 1 4.259 0.000 . 1 . . . . . 33 THR HA . 50896 1 181 . 1 . 1 33 33 THR C C 13 175.282 0.007 . 1 . . . . . 33 THR C . 50896 1 182 . 1 . 1 33 33 THR CA C 13 63.459 0.017 . 1 . . . . . 33 THR CA . 50896 1 183 . 1 . 1 33 33 THR CB C 13 69.661 0.000 . 1 . . . . . 33 THR CB . 50896 1 184 . 1 . 1 33 33 THR N N 15 113.834 0.042 . 1 . . . . . 33 THR N . 50896 1 185 . 1 . 1 34 34 LYS H H 1 8.192 0.000 . 1 . . . . . 34 LYS H . 50896 1 186 . 1 . 1 34 34 LYS HA H 1 4.134 0.001 . 1 . . . . . 34 LYS HA . 50896 1 187 . 1 . 1 34 34 LYS C C 13 177.008 0.000 . 1 . . . . . 34 LYS C . 50896 1 188 . 1 . 1 34 34 LYS CA C 13 58.063 0.014 . 1 . . . . . 34 LYS CA . 50896 1 189 . 1 . 1 34 34 LYS CB C 13 32.605 0.043 . 1 . . . . . 34 LYS CB . 50896 1 190 . 1 . 1 34 34 LYS N N 15 121.969 0.033 . 1 . . . . . 34 LYS N . 50896 1 191 . 1 . 1 35 35 GLU H H 1 8.150 0.001 . 1 . . . . . 35 GLU H . 50896 1 192 . 1 . 1 35 35 GLU HA H 1 4.215 0.000 . 1 . . . . . 35 GLU HA . 50896 1 193 . 1 . 1 35 35 GLU C C 13 177.561 0.000 . 1 . . . . . 35 GLU C . 50896 1 194 . 1 . 1 35 35 GLU CA C 13 57.618 0.001 . 1 . . . . . 35 GLU CA . 50896 1 195 . 1 . 1 35 35 GLU CB C 13 29.840 0.032 . 1 . . . . . 35 GLU CB . 50896 1 196 . 1 . 1 35 35 GLU N N 15 118.570 0.013 . 1 . . . . . 35 GLU N . 50896 1 197 . 1 . 1 36 36 GLY H H 1 8.176 0.002 . 1 . . . . . 36 GLY H . 50896 1 198 . 1 . 1 36 36 GLY HA2 H 1 3.974 0.000 . 2 . . . . . 36 GLY HA2 . 50896 1 199 . 1 . 1 36 36 GLY HA3 H 1 3.974 0.000 . 2 . . . . . 36 GLY HA3 . 50896 1 200 . 1 . 1 36 36 GLY C C 13 174.441 0.003 . 1 . . . . . 36 GLY C . 50896 1 201 . 1 . 1 36 36 GLY CA C 13 46.047 0.000 . 1 . . . . . 36 GLY CA . 50896 1 202 . 1 . 1 36 36 GLY N N 15 108.732 0.035 . 1 . . . . . 36 GLY N . 50896 1 203 . 1 . 1 37 37 VAL H H 1 7.913 0.002 . 1 . . . . . 37 VAL H . 50896 1 204 . 1 . 1 37 37 VAL HA H 1 3.977 0.000 . 1 . . . . . 37 VAL HA . 50896 1 205 . 1 . 1 37 37 VAL C C 13 176.279 0.002 . 1 . . . . . 37 VAL C . 50896 1 206 . 1 . 1 37 37 VAL CA C 13 63.965 0.024 . 1 . . . . . 37 VAL CA . 50896 1 207 . 1 . 1 37 37 VAL CB C 13 32.573 0.031 . 1 . . . . . 37 VAL CB . 50896 1 208 . 1 . 1 37 37 VAL N N 15 118.967 0.007 . 1 . . . . . 37 VAL N . 50896 1 209 . 1 . 1 38 38 LEU H H 1 8.008 0.002 . 1 . . . . . 38 LEU H . 50896 1 210 . 1 . 1 38 38 LEU HA H 1 4.260 0.002 . 1 . . . . . 38 LEU HA . 50896 1 211 . 1 . 1 38 38 LEU C C 13 177.359 0.000 . 1 . . . . . 38 LEU C . 50896 1 212 . 1 . 1 38 38 LEU CA C 13 56.241 0.005 . 1 . . . . . 38 LEU CA . 50896 1 213 . 1 . 1 38 38 LEU CB C 13 42.216 0.010 . 1 . . . . . 38 LEU CB . 50896 1 214 . 1 . 1 38 38 LEU N N 15 121.473 0.040 . 1 . . . . . 38 LEU N . 50896 1 215 . 1 . 1 39 39 TYR H H 1 7.942 0.001 . 1 . . . . . 39 TYR H . 50896 1 216 . 1 . 1 39 39 TYR HA H 1 4.550 0.007 . 1 . . . . . 39 TYR HA . 50896 1 217 . 1 . 1 39 39 TYR C C 13 176.374 0.000 . 1 . . . . . 39 TYR C . 50896 1 218 . 1 . 1 39 39 TYR CA C 13 59.240 0.015 . 1 . . . . . 39 TYR CA . 50896 1 219 . 1 . 1 39 39 TYR CB C 13 38.869 0.003 . 1 . . . . . 39 TYR CB . 50896 1 220 . 1 . 1 39 39 TYR N N 15 120.182 0.007 . 1 . . . . . 39 TYR N . 50896 1 221 . 1 . 1 40 40 VAL H H 1 7.962 0.000 . 1 . . . . . 40 VAL H . 50896 1 222 . 1 . 1 40 40 VAL HA H 1 3.905 0.002 . 1 . . . . . 40 VAL HA . 50896 1 223 . 1 . 1 40 40 VAL C C 13 177.062 0.000 . 1 . . . . . 40 VAL C . 50896 1 224 . 1 . 1 40 40 VAL CA C 13 63.737 0.017 . 1 . . . . . 40 VAL CA . 50896 1 225 . 1 . 1 40 40 VAL CB C 13 32.289 0.032 . 1 . . . . . 40 VAL CB . 50896 1 226 . 1 . 1 40 40 VAL N N 15 119.927 0.045 . 1 . . . . . 40 VAL N . 50896 1 227 . 1 . 1 41 41 GLY H H 1 8.193 0.002 . 1 . . . . . 41 GLY H . 50896 1 228 . 1 . 1 41 41 GLY HA2 H 1 3.932 0.003 . 2 . . . . . 41 GLY HA2 . 50896 1 229 . 1 . 1 41 41 GLY HA3 H 1 3.932 0.003 . 2 . . . . . 41 GLY HA3 . 50896 1 230 . 1 . 1 41 41 GLY C C 13 174.767 0.000 . 1 . . . . . 41 GLY C . 50896 1 231 . 1 . 1 41 41 GLY CA C 13 46.125 0.009 . 1 . . . . . 41 GLY CA . 50896 1 232 . 1 . 1 41 41 GLY N N 15 109.978 0.033 . 1 . . . . . 41 GLY N . 50896 1 233 . 1 . 1 42 42 SER H H 1 8.144 0.001 . 1 . . . . . 42 SER H . 50896 1 234 . 1 . 1 42 42 SER HA H 1 4.325 0.001 . 1 . . . . . 42 SER HA . 50896 1 235 . 1 . 1 42 42 SER C C 13 175.627 0.000 . 1 . . . . . 42 SER C . 50896 1 236 . 1 . 1 42 42 SER CA C 13 60.227 0.001 . 1 . . . . . 42 SER CA . 50896 1 237 . 1 . 1 42 42 SER CB C 13 63.606 0.011 . 1 . . . . . 42 SER CB . 50896 1 238 . 1 . 1 42 42 SER N N 15 115.739 0.020 . 1 . . . . . 42 SER N . 50896 1 239 . 1 . 1 43 43 LYS H H 1 8.094 0.002 . 1 . . . . . 43 LYS H . 50896 1 240 . 1 . 1 43 43 LYS HA H 1 4.343 0.000 . 1 . . . . . 43 LYS HA . 50896 1 241 . 1 . 1 43 43 LYS C C 13 177.627 0.010 . 1 . . . . . 43 LYS C . 50896 1 242 . 1 . 1 43 43 LYS CA C 13 56.910 0.002 . 1 . . . . . 43 LYS CA . 50896 1 243 . 1 . 1 43 43 LYS CB C 13 32.327 0.051 . 1 . . . . . 43 LYS CB . 50896 1 244 . 1 . 1 43 43 LYS N N 15 121.158 0.042 . 1 . . . . . 43 LYS N . 50896 1 245 . 1 . 1 44 44 THR H H 1 7.806 0.001 . 1 . . . . . 44 THR H . 50896 1 246 . 1 . 1 44 44 THR HA H 1 4.284 0.000 . 1 . . . . . 44 THR HA . 50896 1 247 . 1 . 1 44 44 THR C C 13 175.281 0.012 . 1 . . . . . 44 THR C . 50896 1 248 . 1 . 1 44 44 THR CA C 13 63.335 0.066 . 1 . . . . . 44 THR CA . 50896 1 249 . 1 . 1 44 44 THR CB C 13 69.544 0.059 . 1 . . . . . 44 THR CB . 50896 1 250 . 1 . 1 44 44 THR N N 15 113.500 0.018 . 1 . . . . . 44 THR N . 50896 1 251 . 1 . 1 45 45 LYS H H 1 8.140 0.003 . 1 . . . . . 45 LYS H . 50896 1 252 . 1 . 1 45 45 LYS HA H 1 4.031 0.001 . 1 . . . . . 45 LYS HA . 50896 1 253 . 1 . 1 45 45 LYS C C 13 177.148 0.000 . 1 . . . . . 45 LYS C . 50896 1 254 . 1 . 1 45 45 LYS CA C 13 59.015 0.006 . 1 . . . . . 45 LYS CA . 50896 1 255 . 1 . 1 45 45 LYS CB C 13 32.355 0.067 . 1 . . . . . 45 LYS CB . 50896 1 256 . 1 . 1 45 45 LYS N N 15 121.592 0.014 . 1 . . . . . 45 LYS N . 50896 1 257 . 1 . 1 46 46 GLU H H 1 8.233 0.001 . 1 . . . . . 46 GLU H . 50896 1 258 . 1 . 1 46 46 GLU HA H 1 4.130 0.010 . 1 . . . . . 46 GLU HA . 50896 1 259 . 1 . 1 46 46 GLU C C 13 177.982 0.000 . 1 . . . . . 46 GLU C . 50896 1 260 . 1 . 1 46 46 GLU CA C 13 58.193 0.024 . 1 . . . . . 46 GLU CA . 50896 1 261 . 1 . 1 46 46 GLU CB C 13 29.695 0.054 . 1 . . . . . 46 GLU CB . 50896 1 262 . 1 . 1 46 46 GLU N N 15 117.986 0.030 . 1 . . . . . 46 GLU N . 50896 1 263 . 1 . 1 47 47 GLY H H 1 8.113 0.001 . 1 . . . . . 47 GLY H . 50896 1 264 . 1 . 1 47 47 GLY HA2 H 1 3.995 0.002 . 2 . . . . . 47 GLY HA2 . 50896 1 265 . 1 . 1 47 47 GLY HA3 H 1 3.995 0.002 . 2 . . . . . 47 GLY HA3 . 50896 1 266 . 1 . 1 47 47 GLY C C 13 175.904 0.000 . 1 . . . . . 47 GLY C . 50896 1 267 . 1 . 1 47 47 GLY CA C 13 46.384 0.001 . 1 . . . . . 47 GLY CA . 50896 1 268 . 1 . 1 47 47 GLY N N 15 108.239 0.030 . 1 . . . . . 47 GLY N . 50896 1 269 . 1 . 1 48 48 VAL H H 1 8.131 0.002 . 1 . . . . . 48 VAL H . 50896 1 270 . 1 . 1 48 48 VAL HA H 1 3.877 0.005 . 1 . . . . . 48 VAL HA . 50896 1 271 . 1 . 1 48 48 VAL C C 13 176.994 0.000 . 1 . . . . . 48 VAL C . 50896 1 272 . 1 . 1 48 48 VAL CA C 13 65.698 0.014 . 1 . . . . . 48 VAL CA . 50896 1 273 . 1 . 1 48 48 VAL CB C 13 31.964 0.018 . 1 . . . . . 48 VAL CB . 50896 1 274 . 1 . 1 48 48 VAL N N 15 121.329 0.065 . 1 . . . . . 48 VAL N . 50896 1 275 . 1 . 1 49 49 VAL H H 1 8.098 0.002 . 1 . . . . . 49 VAL H . 50896 1 276 . 1 . 1 49 49 VAL HA H 1 3.698 0.001 . 1 . . . . . 49 VAL HA . 50896 1 277 . 1 . 1 49 49 VAL C C 13 177.403 0.000 . 1 . . . . . 49 VAL C . 50896 1 278 . 1 . 1 49 49 VAL CA C 13 66.079 0.010 . 1 . . . . . 49 VAL CA . 50896 1 279 . 1 . 1 49 49 VAL CB C 13 31.614 0.025 . 1 . . . . . 49 VAL CB . 50896 1 280 . 1 . 1 49 49 VAL N N 15 119.215 0.030 . 1 . . . . . 49 VAL N . 50896 1 281 . 1 . 1 50 50 HIS H H 1 8.177 0.001 . 1 . . . . . 50 HIS H . 50896 1 282 . 1 . 1 50 50 HIS HA H 1 4.523 0.001 . 1 . . . . . 50 HIS HA . 50896 1 283 . 1 . 1 50 50 HIS C C 13 177.928 0.000 . 1 . . . . . 50 HIS C . 50896 1 284 . 1 . 1 50 50 HIS CA C 13 58.035 0.007 . 1 . . . . . 50 HIS CA . 50896 1 285 . 1 . 1 50 50 HIS CB C 13 28.463 0.019 . 1 . . . . . 50 HIS CB . 50896 1 286 . 1 . 1 50 50 HIS N N 15 117.358 0.008 . 1 . . . . . 50 HIS N . 50896 1 287 . 1 . 1 51 51 GLY H H 1 8.353 0.002 . 1 . . . . . 51 GLY H . 50896 1 288 . 1 . 1 51 51 GLY HA2 H 1 3.942 0.003 . 2 . . . . . 51 GLY HA2 . 50896 1 289 . 1 . 1 51 51 GLY HA3 H 1 3.942 0.003 . 2 . . . . . 51 GLY HA3 . 50896 1 290 . 1 . 1 51 51 GLY C C 13 175.163 0.005 . 1 . . . . . 51 GLY C . 50896 1 291 . 1 . 1 51 51 GLY CA C 13 47.227 0.001 . 1 . . . . . 51 GLY CA . 50896 1 292 . 1 . 1 51 51 GLY N N 15 109.412 0.014 . 1 . . . . . 51 GLY N . 50896 1 293 . 1 . 1 52 52 VAL H H 1 8.356 0.001 . 1 . . . . . 52 VAL H . 50896 1 294 . 1 . 1 52 52 VAL HA H 1 3.705 0.000 . 1 . . . . . 52 VAL HA . 50896 1 295 . 1 . 1 52 52 VAL C C 13 176.918 0.000 . 1 . . . . . 52 VAL C . 50896 1 296 . 1 . 1 52 52 VAL CA C 13 66.030 0.001 . 1 . . . . . 52 VAL CA . 50896 1 297 . 1 . 1 52 52 VAL CB C 13 31.573 0.046 . 1 . . . . . 52 VAL CB . 50896 1 298 . 1 . 1 52 52 VAL N N 15 120.812 0.014 . 1 . . . . . 52 VAL N . 50896 1 299 . 1 . 1 53 53 ALA H H 1 8.116 0.001 . 1 . . . . . 53 ALA H . 50896 1 300 . 1 . 1 53 53 ALA HA H 1 4.115 0.002 . 1 . . . . . 53 ALA HA . 50896 1 301 . 1 . 1 53 53 ALA C C 13 179.931 0.000 . 1 . . . . . 53 ALA C . 50896 1 302 . 1 . 1 53 53 ALA CA C 13 55.125 0.008 . 1 . . . . . 53 ALA CA . 50896 1 303 . 1 . 1 53 53 ALA CB C 13 18.278 0.059 . 1 . . . . . 53 ALA CB . 50896 1 304 . 1 . 1 53 53 ALA N N 15 121.601 0.015 . 1 . . . . . 53 ALA N . 50896 1 305 . 1 . 1 54 54 THR H H 1 7.876 0.001 . 1 . . . . . 54 THR H . 50896 1 306 . 1 . 1 54 54 THR HA H 1 4.063 0.002 . 1 . . . . . 54 THR HA . 50896 1 307 . 1 . 1 54 54 THR C C 13 176.196 0.000 . 1 . . . . . 54 THR C . 50896 1 308 . 1 . 1 54 54 THR CA C 13 65.734 0.006 . 1 . . . . . 54 THR CA . 50896 1 309 . 1 . 1 54 54 THR CB C 13 68.960 0.058 . 1 . . . . . 54 THR CB . 50896 1 310 . 1 . 1 54 54 THR N N 15 113.501 0.016 . 1 . . . . . 54 THR N . 50896 1 311 . 1 . 1 55 55 VAL H H 1 7.869 0.003 . 1 . . . . . 55 VAL H . 50896 1 312 . 1 . 1 55 55 VAL HA H 1 3.788 0.003 . 1 . . . . . 55 VAL HA . 50896 1 313 . 1 . 1 55 55 VAL C C 13 178.237 0.017 . 1 . . . . . 55 VAL C . 50896 1 314 . 1 . 1 55 55 VAL CA C 13 65.785 0.010 . 1 . . . . . 55 VAL CA . 50896 1 315 . 1 . 1 55 55 VAL CB C 13 31.827 0.071 . 1 . . . . . 55 VAL CB . 50896 1 316 . 1 . 1 55 55 VAL N N 15 121.208 0.000 . 1 . . . . . 55 VAL N . 50896 1 317 . 1 . 1 56 56 ALA H H 1 8.607 0.001 . 1 . . . . . 56 ALA H . 50896 1 318 . 1 . 1 56 56 ALA HA H 1 4.061 0.002 . 1 . . . . . 56 ALA HA . 50896 1 319 . 1 . 1 56 56 ALA C C 13 178.816 0.000 . 1 . . . . . 56 ALA C . 50896 1 320 . 1 . 1 56 56 ALA CA C 13 55.108 0.017 . 1 . . . . . 56 ALA CA . 50896 1 321 . 1 . 1 56 56 ALA CB C 13 18.461 0.006 . 1 . . . . . 56 ALA CB . 50896 1 322 . 1 . 1 56 56 ALA N N 15 124.583 0.031 . 1 . . . . . 56 ALA N . 50896 1 323 . 1 . 1 57 57 GLU H H 1 8.046 0.000 . 1 . . . . . 57 GLU H . 50896 1 324 . 1 . 1 57 57 GLU HA H 1 4.132 0.012 . 1 . . . . . 57 GLU HA . 50896 1 325 . 1 . 1 57 57 GLU C C 13 178.757 0.000 . 1 . . . . . 57 GLU C . 50896 1 326 . 1 . 1 57 57 GLU CA C 13 59.187 0.049 . 1 . . . . . 57 GLU CA . 50896 1 327 . 1 . 1 57 57 GLU CB C 13 29.330 0.060 . 1 . . . . . 57 GLU CB . 50896 1 328 . 1 . 1 57 57 GLU N N 15 117.608 0.079 . 1 . . . . . 57 GLU N . 50896 1 329 . 1 . 1 58 58 LYS H H 1 7.934 0.001 . 1 . . . . . 58 LYS H . 50896 1 330 . 1 . 1 58 58 LYS HA H 1 4.224 0.000 . 1 . . . . . 58 LYS HA . 50896 1 331 . 1 . 1 58 58 LYS C C 13 178.806 0.000 . 1 . . . . . 58 LYS C . 50896 1 332 . 1 . 1 58 58 LYS CA C 13 58.493 0.015 . 1 . . . . . 58 LYS CA . 50896 1 333 . 1 . 1 58 58 LYS CB C 13 32.748 0.048 . 1 . . . . . 58 LYS CB . 50896 1 334 . 1 . 1 58 58 LYS N N 15 118.645 0.061 . 1 . . . . . 58 LYS N . 50896 1 335 . 1 . 1 59 59 THR H H 1 7.998 0.000 . 1 . . . . . 59 THR H . 50896 1 336 . 1 . 1 59 59 THR HA H 1 4.155 0.009 . 1 . . . . . 59 THR HA . 50896 1 337 . 1 . 1 59 59 THR C C 13 175.895 0.000 . 1 . . . . . 59 THR C . 50896 1 338 . 1 . 1 59 59 THR CA C 13 65.273 0.043 . 1 . . . . . 59 THR CA . 50896 1 339 . 1 . 1 59 59 THR CB C 13 69.079 0.070 . 1 . . . . . 59 THR CB . 50896 1 340 . 1 . 1 59 59 THR N N 15 114.995 0.054 . 1 . . . . . 59 THR N . 50896 1 341 . 1 . 1 60 60 LYS H H 1 7.998 0.001 . 1 . . . . . 60 LYS H . 50896 1 342 . 1 . 1 60 60 LYS HA H 1 3.995 0.025 . 1 . . . . . 60 LYS HA . 50896 1 343 . 1 . 1 60 60 LYS C C 13 178.140 0.000 . 1 . . . . . 60 LYS C . 50896 1 344 . 1 . 1 60 60 LYS CA C 13 59.852 0.006 . 1 . . . . . 60 LYS CA . 50896 1 345 . 1 . 1 60 60 LYS CB C 13 32.542 0.061 . 1 . . . . . 60 LYS CB . 50896 1 346 . 1 . 1 60 60 LYS N N 15 121.625 0.048 . 1 . . . . . 60 LYS N . 50896 1 347 . 1 . 1 61 61 GLU H H 1 8.047 0.001 . 1 . . . . . 61 GLU H . 50896 1 348 . 1 . 1 61 61 GLU HA H 1 4.126 0.005 . 1 . . . . . 61 GLU HA . 50896 1 349 . 1 . 1 61 61 GLU C C 13 177.754 0.000 . 1 . . . . . 61 GLU C . 50896 1 350 . 1 . 1 61 61 GLU CA C 13 58.505 0.012 . 1 . . . . . 61 GLU CA . 50896 1 351 . 1 . 1 61 61 GLU CB C 13 29.542 0.035 . 1 . . . . . 61 GLU CB . 50896 1 352 . 1 . 1 61 61 GLU N N 15 117.987 0.030 . 1 . . . . . 61 GLU N . 50896 1 353 . 1 . 1 62 62 GLN H H 1 7.967 0.000 . 1 . . . . . 62 GLN H . 50896 1 354 . 1 . 1 62 62 GLN HA H 1 4.349 0.002 . 1 . . . . . 62 GLN HA . 50896 1 355 . 1 . 1 62 62 GLN C C 13 177.728 0.000 . 1 . . . . . 62 GLN C . 50896 1 356 . 1 . 1 62 62 GLN CA C 13 57.782 0.000 . 1 . . . . . 62 GLN CA . 50896 1 357 . 1 . 1 62 62 GLN CB C 13 29.325 0.009 . 1 . . . . . 62 GLN CB . 50896 1 358 . 1 . 1 62 62 GLN N N 15 117.654 0.087 . 1 . . . . . 62 GLN N . 50896 1 359 . 1 . 1 63 63 VAL H H 1 8.170 0.001 . 1 . . . . . 63 VAL H . 50896 1 360 . 1 . 1 63 63 VAL HA H 1 3.904 0.006 . 1 . . . . . 63 VAL HA . 50896 1 361 . 1 . 1 63 63 VAL C C 13 176.995 0.010 . 1 . . . . . 63 VAL C . 50896 1 362 . 1 . 1 63 63 VAL CA C 13 64.993 0.001 . 1 . . . . . 63 VAL CA . 50896 1 363 . 1 . 1 63 63 VAL CB C 13 31.910 0.021 . 1 . . . . . 63 VAL CB . 50896 1 364 . 1 . 1 63 63 VAL N N 15 118.121 0.034 . 1 . . . . . 63 VAL N . 50896 1 365 . 1 . 1 64 64 THR H H 1 7.954 0.000 . 1 . . . . . 64 THR H . 50896 1 366 . 1 . 1 64 64 THR HA H 1 4.173 0.003 . 1 . . . . . 64 THR HA . 50896 1 367 . 1 . 1 64 64 THR C C 13 175.648 0.017 . 1 . . . . . 64 THR C . 50896 1 368 . 1 . 1 64 64 THR CA C 13 64.315 0.001 . 1 . . . . . 64 THR CA . 50896 1 369 . 1 . 1 64 64 THR CB C 13 69.220 0.039 . 1 . . . . . 64 THR CB . 50896 1 370 . 1 . 1 64 64 THR N N 15 113.388 0.073 . 1 . . . . . 64 THR N . 50896 1 371 . 1 . 1 65 65 ASN H H 1 8.058 0.001 . 1 . . . . . 65 ASN H . 50896 1 372 . 1 . 1 65 65 ASN HA H 1 4.724 0.003 . 1 . . . . . 65 ASN HA . 50896 1 373 . 1 . 1 65 65 ASN C C 13 176.391 0.004 . 1 . . . . . 65 ASN C . 50896 1 374 . 1 . 1 65 65 ASN CA C 13 54.853 0.002 . 1 . . . . . 65 ASN CA . 50896 1 375 . 1 . 1 65 65 ASN CB C 13 38.937 0.023 . 1 . . . . . 65 ASN CB . 50896 1 376 . 1 . 1 65 65 ASN N N 15 119.986 0.007 . 1 . . . . . 65 ASN N . 50896 1 377 . 1 . 1 66 66 VAL H H 1 8.021 0.001 . 1 . . . . . 66 VAL H . 50896 1 378 . 1 . 1 66 66 VAL HA H 1 4.086 0.000 . 1 . . . . . 66 VAL HA . 50896 1 379 . 1 . 1 66 66 VAL C C 13 176.982 0.000 . 1 . . . . . 66 VAL C . 50896 1 380 . 1 . 1 66 66 VAL CA C 13 64.102 0.005 . 1 . . . . . 66 VAL CA . 50896 1 381 . 1 . 1 66 66 VAL CB C 13 32.299 0.035 . 1 . . . . . 66 VAL CB . 50896 1 382 . 1 . 1 66 66 VAL N N 15 118.376 0.015 . 1 . . . . . 66 VAL N . 50896 1 383 . 1 . 1 67 67 GLY H H 1 8.347 0.001 . 1 . . . . . 67 GLY H . 50896 1 384 . 1 . 1 67 67 GLY HA2 H 1 3.958 0.000 . 2 . . . . . 67 GLY HA2 . 50896 1 385 . 1 . 1 67 67 GLY HA3 H 1 3.789 0.000 . 2 . . . . . 67 GLY HA3 . 50896 1 386 . 1 . 1 67 67 GLY C C 13 175.135 0.004 . 1 . . . . . 67 GLY C . 50896 1 387 . 1 . 1 67 67 GLY CA C 13 46.981 0.001 . 1 . . . . . 67 GLY CA . 50896 1 388 . 1 . 1 67 67 GLY N N 15 108.772 0.042 . 1 . . . . . 67 GLY N . 50896 1 389 . 1 . 1 68 68 GLY H H 1 8.187 0.000 . 1 . . . . . 68 GLY H . 50896 1 390 . 1 . 1 68 68 GLY HA2 H 1 3.975 0.000 . 2 . . . . . 68 GLY HA2 . 50896 1 391 . 1 . 1 68 68 GLY HA3 H 1 3.975 0.000 . 2 . . . . . 68 GLY HA3 . 50896 1 392 . 1 . 1 68 68 GLY C C 13 175.673 0.012 . 1 . . . . . 68 GLY C . 50896 1 393 . 1 . 1 68 68 GLY CA C 13 46.684 0.008 . 1 . . . . . 68 GLY CA . 50896 1 394 . 1 . 1 68 68 GLY N N 15 107.843 0.046 . 1 . . . . . 68 GLY N . 50896 1 395 . 1 . 1 69 69 ALA H H 1 7.998 0.002 . 1 . . . . . 69 ALA H . 50896 1 396 . 1 . 1 69 69 ALA HA H 1 4.276 0.003 . 1 . . . . . 69 ALA HA . 50896 1 397 . 1 . 1 69 69 ALA C C 13 179.924 0.003 . 1 . . . . . 69 ALA C . 50896 1 398 . 1 . 1 69 69 ALA CA C 13 54.532 0.002 . 1 . . . . . 69 ALA CA . 50896 1 399 . 1 . 1 69 69 ALA CB C 13 18.690 0.042 . 1 . . . . . 69 ALA CB . 50896 1 400 . 1 . 1 69 69 ALA N N 15 124.279 0.030 . 1 . . . . . 69 ALA N . 50896 1 401 . 1 . 1 70 70 VAL H H 1 8.067 0.003 . 1 . . . . . 70 VAL H . 50896 1 402 . 1 . 1 70 70 VAL HA H 1 3.783 0.004 . 1 . . . . . 70 VAL HA . 50896 1 403 . 1 . 1 70 70 VAL C C 13 177.350 0.011 . 1 . . . . . 70 VAL C . 50896 1 404 . 1 . 1 70 70 VAL CA C 13 66.064 0.013 . 1 . . . . . 70 VAL CA . 50896 1 405 . 1 . 1 70 70 VAL CB C 13 31.656 0.014 . 1 . . . . . 70 VAL CB . 50896 1 406 . 1 . 1 70 70 VAL N N 15 118.192 0.020 . 1 . . . . . 70 VAL N . 50896 1 407 . 1 . 1 71 71 VAL H H 1 8.043 0.000 . 1 . . . . . 71 VAL H . 50896 1 408 . 1 . 1 71 71 VAL HA H 1 3.651 0.003 . 1 . . . . . 71 VAL HA . 50896 1 409 . 1 . 1 71 71 VAL C C 13 178.709 0.008 . 1 . . . . . 71 VAL C . 50896 1 410 . 1 . 1 71 71 VAL CA C 13 66.715 0.003 . 1 . . . . . 71 VAL CA . 50896 1 411 . 1 . 1 71 71 VAL CB C 13 31.719 0.041 . 1 . . . . . 71 VAL CB . 50896 1 412 . 1 . 1 71 71 VAL N N 15 118.769 0.002 . 1 . . . . . 71 VAL N . 50896 1 413 . 1 . 1 72 72 THR H H 1 8.180 0.001 . 1 . . . . . 72 THR H . 50896 1 414 . 1 . 1 72 72 THR HA H 1 4.014 0.004 . 1 . . . . . 72 THR HA . 50896 1 415 . 1 . 1 72 72 THR C C 13 176.605 0.000 . 1 . . . . . 72 THR C . 50896 1 416 . 1 . 1 72 72 THR CA C 13 65.948 0.016 . 1 . . . . . 72 THR CA . 50896 1 417 . 1 . 1 72 72 THR CB C 13 68.795 0.039 . 1 . . . . . 72 THR CB . 50896 1 418 . 1 . 1 72 72 THR N N 15 116.334 0.004 . 1 . . . . . 72 THR N . 50896 1 419 . 1 . 1 73 73 GLY H H 1 8.199 0.002 . 1 . . . . . 73 GLY H . 50896 1 420 . 1 . 1 73 73 GLY HA2 H 1 3.978 0.007 . 2 . . . . . 73 GLY HA2 . 50896 1 421 . 1 . 1 73 73 GLY HA3 H 1 3.817 0.003 . 2 . . . . . 73 GLY HA3 . 50896 1 422 . 1 . 1 73 73 GLY C C 13 175.308 0.000 . 1 . . . . . 73 GLY C . 50896 1 423 . 1 . 1 73 73 GLY CA C 13 47.288 0.001 . 1 . . . . . 73 GLY CA . 50896 1 424 . 1 . 1 73 73 GLY N N 15 110.242 0.008 . 1 . . . . . 73 GLY N . 50896 1 425 . 1 . 1 74 74 VAL H H 1 8.552 0.001 . 1 . . . . . 74 VAL H . 50896 1 426 . 1 . 1 74 74 VAL HA H 1 3.767 0.005 . 1 . . . . . 74 VAL HA . 50896 1 427 . 1 . 1 74 74 VAL C C 13 177.573 0.001 . 1 . . . . . 74 VAL C . 50896 1 428 . 1 . 1 74 74 VAL CA C 13 66.170 0.007 . 1 . . . . . 74 VAL CA . 50896 1 429 . 1 . 1 74 74 VAL CB C 13 31.632 0.013 . 1 . . . . . 74 VAL CB . 50896 1 430 . 1 . 1 74 74 VAL N N 15 120.233 0.042 . 1 . . . . . 74 VAL N . 50896 1 431 . 1 . 1 75 75 THR H H 1 8.109 0.000 . 1 . . . . . 75 THR H . 50896 1 432 . 1 . 1 75 75 THR HA H 1 3.890 0.003 . 1 . . . . . 75 THR HA . 50896 1 433 . 1 . 1 75 75 THR C C 13 176.057 0.000 . 1 . . . . . 75 THR C . 50896 1 434 . 1 . 1 75 75 THR CA C 13 66.506 0.006 . 1 . . . . . 75 THR CA . 50896 1 435 . 1 . 1 75 75 THR CB C 13 68.775 0.052 . 1 . . . . . 75 THR CB . 50896 1 436 . 1 . 1 75 75 THR N N 15 113.792 0.043 . 1 . . . . . 75 THR N . 50896 1 437 . 1 . 1 76 76 ALA H H 1 7.771 0.001 . 1 . . . . . 76 ALA H . 50896 1 438 . 1 . 1 76 76 ALA HA H 1 4.233 0.017 . 1 . . . . . 76 ALA HA . 50896 1 439 . 1 . 1 76 76 ALA C C 13 180.520 0.003 . 1 . . . . . 76 ALA C . 50896 1 440 . 1 . 1 76 76 ALA CA C 13 55.081 0.002 . 1 . . . . . 76 ALA CA . 50896 1 441 . 1 . 1 76 76 ALA CB C 13 18.286 0.067 . 1 . . . . . 76 ALA CB . 50896 1 442 . 1 . 1 76 76 ALA N N 15 123.389 0.042 . 1 . . . . . 76 ALA N . 50896 1 443 . 1 . 1 77 77 VAL H H 1 7.750 0.002 . 1 . . . . . 77 VAL H . 50896 1 444 . 1 . 1 77 77 VAL HA H 1 3.836 0.002 . 1 . . . . . 77 VAL HA . 50896 1 445 . 1 . 1 77 77 VAL C C 13 178.593 0.000 . 1 . . . . . 77 VAL C . 50896 1 446 . 1 . 1 77 77 VAL CA C 13 65.543 0.004 . 1 . . . . . 77 VAL CA . 50896 1 447 . 1 . 1 77 77 VAL CB C 13 31.975 0.029 . 1 . . . . . 77 VAL CB . 50896 1 448 . 1 . 1 77 77 VAL N N 15 117.160 0.014 . 1 . . . . . 77 VAL N . 50896 1 449 . 1 . 1 78 78 ALA H H 1 8.524 0.002 . 1 . . . . . 78 ALA H . 50896 1 450 . 1 . 1 78 78 ALA HA H 1 4.067 0.007 . 1 . . . . . 78 ALA HA . 50896 1 451 . 1 . 1 78 78 ALA C C 13 178.882 0.001 . 1 . . . . . 78 ALA C . 50896 1 452 . 1 . 1 78 78 ALA CA C 13 55.307 0.002 . 1 . . . . . 78 ALA CA . 50896 1 453 . 1 . 1 78 78 ALA CB C 13 18.509 0.023 . 1 . . . . . 78 ALA CB . 50896 1 454 . 1 . 1 78 78 ALA N N 15 124.271 0.022 . 1 . . . . . 78 ALA N . 50896 1 455 . 1 . 1 79 79 GLN H H 1 8.206 0.002 . 1 . . . . . 79 GLN H . 50896 1 456 . 1 . 1 79 79 GLN HA H 1 4.059 0.003 . 1 . . . . . 79 GLN HA . 50896 1 457 . 1 . 1 79 79 GLN C C 13 177.874 0.007 . 1 . . . . . 79 GLN C . 50896 1 458 . 1 . 1 79 79 GLN CA C 13 58.644 0.011 . 1 . . . . . 79 GLN CA . 50896 1 459 . 1 . 1 79 79 GLN CB C 13 28.602 0.007 . 1 . . . . . 79 GLN CB . 50896 1 460 . 1 . 1 79 79 GLN N N 15 115.742 0.022 . 1 . . . . . 79 GLN N . 50896 1 461 . 1 . 1 80 80 LYS H H 1 7.814 0.001 . 1 . . . . . 80 LYS H . 50896 1 462 . 1 . 1 80 80 LYS HA H 1 4.227 0.006 . 1 . . . . . 80 LYS HA . 50896 1 463 . 1 . 1 80 80 LYS CA C 13 58.078 0.003 . 1 . . . . . 80 LYS CA . 50896 1 464 . 1 . 1 80 80 LYS CB C 13 32.762 0.062 . 1 . . . . . 80 LYS CB . 50896 1 465 . 1 . 1 80 80 LYS N N 15 118.003 0.038 . 1 . . . . . 80 LYS N . 50896 1 466 . 1 . 1 81 81 THR HA H 1 4.230 0.000 . 1 . . . . . 81 THR HA . 50896 1 467 . 1 . 1 81 81 THR C C 13 175.743 0.000 . 1 . . . . . 81 THR C . 50896 1 468 . 1 . 1 81 81 THR CA C 13 64.505 0.000 . 1 . . . . . 81 THR CA . 50896 1 469 . 1 . 1 81 81 THR CB C 13 69.246 0.000 . 1 . . . . . 81 THR CB . 50896 1 470 . 1 . 1 82 82 VAL H H 1 7.989 0.001 . 1 . . . . . 82 VAL H . 50896 1 471 . 1 . 1 82 82 VAL HA H 1 3.920 0.005 . 1 . . . . . 82 VAL HA . 50896 1 472 . 1 . 1 82 82 VAL C C 13 177.263 0.000 . 1 . . . . . 82 VAL C . 50896 1 473 . 1 . 1 82 82 VAL CA C 13 64.644 0.009 . 1 . . . . . 82 VAL CA . 50896 1 474 . 1 . 1 82 82 VAL CB C 13 32.190 0.028 . 1 . . . . . 82 VAL CB . 50896 1 475 . 1 . 1 82 82 VAL N N 15 120.185 0.008 . 1 . . . . . 82 VAL N . 50896 1 476 . 1 . 1 83 83 GLU H H 1 8.057 0.003 . 1 . . . . . 83 GLU H . 50896 1 477 . 1 . 1 83 83 GLU HA H 1 4.193 0.002 . 1 . . . . . 83 GLU HA . 50896 1 478 . 1 . 1 83 83 GLU C C 13 178.020 0.004 . 1 . . . . . 83 GLU C . 50896 1 479 . 1 . 1 83 83 GLU CA C 13 58.170 0.002 . 1 . . . . . 83 GLU CA . 50896 1 480 . 1 . 1 83 83 GLU CB C 13 29.625 0.014 . 1 . . . . . 83 GLU CB . 50896 1 481 . 1 . 1 83 83 GLU N N 15 120.816 0.016 . 1 . . . . . 83 GLU N . 50896 1 482 . 1 . 1 84 84 GLY H H 1 8.089 0.002 . 1 . . . . . 84 GLY H . 50896 1 483 . 1 . 1 84 84 GLY HA2 H 1 3.976 0.001 . 2 . . . . . 84 GLY HA2 . 50896 1 484 . 1 . 1 84 84 GLY HA3 H 1 3.976 0.001 . 2 . . . . . 84 GLY HA3 . 50896 1 485 . 1 . 1 84 84 GLY C C 13 174.698 0.004 . 1 . . . . . 84 GLY C . 50896 1 486 . 1 . 1 84 84 GLY CA C 13 45.983 0.001 . 1 . . . . . 84 GLY CA . 50896 1 487 . 1 . 1 84 84 GLY N N 15 107.911 0.067 . 1 . . . . . 84 GLY N . 50896 1 488 . 1 . 1 85 85 ALA H H 1 8.129 0.002 . 1 . . . . . 85 ALA H . 50896 1 489 . 1 . 1 85 85 ALA HA H 1 4.287 0.004 . 1 . . . . . 85 ALA HA . 50896 1 490 . 1 . 1 85 85 ALA C C 13 178.449 0.004 . 1 . . . . . 85 ALA C . 50896 1 491 . 1 . 1 85 85 ALA CA C 13 53.573 0.000 . 1 . . . . . 85 ALA CA . 50896 1 492 . 1 . 1 85 85 ALA CB C 13 19.094 0.038 . 1 . . . . . 85 ALA CB . 50896 1 493 . 1 . 1 85 85 ALA N N 15 123.435 0.017 . 1 . . . . . 85 ALA N . 50896 1 494 . 1 . 1 86 86 GLY H H 1 8.332 0.001 . 1 . . . . . 86 GLY H . 50896 1 495 . 1 . 1 86 86 GLY HA2 H 1 4.069 0.012 . 2 . . . . . 86 GLY HA2 . 50896 1 496 . 1 . 1 86 86 GLY HA3 H 1 3.935 0.009 . 2 . . . . . 86 GLY HA3 . 50896 1 497 . 1 . 1 86 86 GLY C C 13 174.986 0.001 . 1 . . . . . 86 GLY C . 50896 1 498 . 1 . 1 86 86 GLY CA C 13 46.088 0.000 . 1 . . . . . 86 GLY CA . 50896 1 499 . 1 . 1 86 86 GLY N N 15 106.526 0.025 . 1 . . . . . 86 GLY N . 50896 1 500 . 1 . 1 87 87 SER H H 1 7.960 0.001 . 1 . . . . . 87 SER H . 50896 1 501 . 1 . 1 87 87 SER HA H 1 4.450 0.004 . 1 . . . . . 87 SER HA . 50896 1 502 . 1 . 1 87 87 SER C C 13 175.563 0.006 . 1 . . . . . 87 SER C . 50896 1 503 . 1 . 1 87 87 SER CA C 13 59.805 0.005 . 1 . . . . . 87 SER CA . 50896 1 504 . 1 . 1 87 87 SER CB C 13 63.828 0.043 . 1 . . . . . 87 SER CB . 50896 1 505 . 1 . 1 87 87 SER N N 15 115.309 0.011 . 1 . . . . . 87 SER N . 50896 1 506 . 1 . 1 88 88 ILE H H 1 8.087 0.002 . 1 . . . . . 88 ILE H . 50896 1 507 . 1 . 1 88 88 ILE HA H 1 3.964 0.003 . 1 . . . . . 88 ILE HA . 50896 1 508 . 1 . 1 88 88 ILE C C 13 177.399 0.000 . 1 . . . . . 88 ILE C . 50896 1 509 . 1 . 1 88 88 ILE CA C 13 63.388 0.020 . 1 . . . . . 88 ILE CA . 50896 1 510 . 1 . 1 88 88 ILE CB C 13 37.693 0.065 . 1 . . . . . 88 ILE CB . 50896 1 511 . 1 . 1 88 88 ILE N N 15 122.229 0.007 . 1 . . . . . 88 ILE N . 50896 1 512 . 1 . 1 89 89 ALA H H 1 8.210 0.001 . 1 . . . . . 89 ALA H . 50896 1 513 . 1 . 1 89 89 ALA HA H 1 4.106 0.003 . 1 . . . . . 89 ALA HA . 50896 1 514 . 1 . 1 89 89 ALA C C 13 178.999 0.000 . 1 . . . . . 89 ALA C . 50896 1 515 . 1 . 1 89 89 ALA CA C 13 54.522 0.001 . 1 . . . . . 89 ALA CA . 50896 1 516 . 1 . 1 89 89 ALA CB C 13 18.443 0.026 . 1 . . . . . 89 ALA CB . 50896 1 517 . 1 . 1 89 89 ALA N N 15 124.142 0.035 . 1 . . . . . 89 ALA N . 50896 1 518 . 1 . 1 90 90 ALA H H 1 7.945 0.001 . 1 . . . . . 90 ALA H . 50896 1 519 . 1 . 1 90 90 ALA HA H 1 4.544 0.001 . 1 . . . . . 90 ALA HA . 50896 1 520 . 1 . 1 90 90 ALA C C 13 179.005 0.000 . 1 . . . . . 90 ALA C . 50896 1 521 . 1 . 1 90 90 ALA CA C 13 53.846 0.004 . 1 . . . . . 90 ALA CA . 50896 1 522 . 1 . 1 90 90 ALA CB C 13 18.708 0.016 . 1 . . . . . 90 ALA CB . 50896 1 523 . 1 . 1 90 90 ALA N N 15 119.991 0.001 . 1 . . . . . 90 ALA N . 50896 1 524 . 1 . 1 91 91 ALA H H 1 7.947 0.002 . 1 . . . . . 91 ALA H . 50896 1 525 . 1 . 1 91 91 ALA HA H 1 4.278 0.002 . 1 . . . . . 91 ALA HA . 50896 1 526 . 1 . 1 91 91 ALA C C 13 178.422 0.001 . 1 . . . . . 91 ALA C . 50896 1 527 . 1 . 1 91 91 ALA CA C 13 53.674 0.002 . 1 . . . . . 91 ALA CA . 50896 1 528 . 1 . 1 91 91 ALA CB C 13 19.077 0.013 . 1 . . . . . 91 ALA CB . 50896 1 529 . 1 . 1 91 91 ALA N N 15 120.835 0.037 . 1 . . . . . 91 ALA N . 50896 1 530 . 1 . 1 92 92 THR H H 1 7.779 0.001 . 1 . . . . . 92 THR H . 50896 1 531 . 1 . 1 92 92 THR HA H 1 4.236 0.002 . 1 . . . . . 92 THR HA . 50896 1 532 . 1 . 1 92 92 THR C C 13 175.516 0.007 . 1 . . . . . 92 THR C . 50896 1 533 . 1 . 1 92 92 THR CA C 13 62.954 0.009 . 1 . . . . . 92 THR CA . 50896 1 534 . 1 . 1 92 92 THR CB C 13 70.057 0.015 . 1 . . . . . 92 THR CB . 50896 1 535 . 1 . 1 92 92 THR N N 15 108.198 0.016 . 1 . . . . . 92 THR N . 50896 1 536 . 1 . 1 93 93 GLY H H 1 7.922 0.001 . 1 . . . . . 93 GLY H . 50896 1 537 . 1 . 1 93 93 GLY HA2 H 1 3.949 0.006 . 2 . . . . . 93 GLY HA2 . 50896 1 538 . 1 . 1 93 93 GLY HA3 H 1 3.949 0.006 . 2 . . . . . 93 GLY HA3 . 50896 1 539 . 1 . 1 93 93 GLY C C 13 174.401 0.006 . 1 . . . . . 93 GLY C . 50896 1 540 . 1 . 1 93 93 GLY CA C 13 45.857 0.001 . 1 . . . . . 93 GLY CA . 50896 1 541 . 1 . 1 93 93 GLY N N 15 108.727 0.049 . 1 . . . . . 93 GLY N . 50896 1 542 . 1 . 1 94 94 PHE H H 1 7.877 0.001 . 1 . . . . . 94 PHE H . 50896 1 543 . 1 . 1 94 94 PHE HA H 1 4.512 0.002 . 1 . . . . . 94 PHE HA . 50896 1 544 . 1 . 1 94 94 PHE C C 13 175.530 0.000 . 1 . . . . . 94 PHE C . 50896 1 545 . 1 . 1 94 94 PHE CA C 13 58.812 0.009 . 1 . . . . . 94 PHE CA . 50896 1 546 . 1 . 1 94 94 PHE CB C 13 39.768 0.053 . 1 . . . . . 94 PHE CB . 50896 1 547 . 1 . 1 94 94 PHE N N 15 119.545 0.026 . 1 . . . . . 94 PHE N . 50896 1 548 . 1 . 1 95 95 VAL H H 1 7.568 0.003 . 1 . . . . . 95 VAL H . 50896 1 549 . 1 . 1 95 95 VAL HA H 1 4.073 0.006 . 1 . . . . . 95 VAL HA . 50896 1 550 . 1 . 1 95 95 VAL C C 13 175.405 0.004 . 1 . . . . . 95 VAL C . 50896 1 551 . 1 . 1 95 95 VAL CA C 13 62.022 0.002 . 1 . . . . . 95 VAL CA . 50896 1 552 . 1 . 1 95 95 VAL CB C 13 33.091 0.016 . 1 . . . . . 95 VAL CB . 50896 1 553 . 1 . 1 95 95 VAL N N 15 118.826 0.048 . 1 . . . . . 95 VAL N . 50896 1 554 . 1 . 1 96 96 LYS H H 1 8.141 0.001 . 1 . . . . . 96 LYS H . 50896 1 555 . 1 . 1 96 96 LYS HA H 1 4.275 0.008 . 1 . . . . . 96 LYS HA . 50896 1 556 . 1 . 1 96 96 LYS C C 13 176.406 0.001 . 1 . . . . . 96 LYS C . 50896 1 557 . 1 . 1 96 96 LYS CA C 13 56.448 0.007 . 1 . . . . . 96 LYS CA . 50896 1 558 . 1 . 1 96 96 LYS CB C 13 33.062 0.046 . 1 . . . . . 96 LYS CB . 50896 1 559 . 1 . 1 96 96 LYS N N 15 124.810 0.040 . 1 . . . . . 96 LYS N . 50896 1 560 . 1 . 1 97 97 LYS H H 1 8.229 0.001 . 1 . . . . . 97 LYS H . 50896 1 561 . 1 . 1 97 97 LYS HA H 1 4.273 0.004 . 1 . . . . . 97 LYS HA . 50896 1 562 . 1 . 1 97 97 LYS C C 13 176.223 0.000 . 1 . . . . . 97 LYS C . 50896 1 563 . 1 . 1 97 97 LYS CA C 13 56.621 0.005 . 1 . . . . . 97 LYS CA . 50896 1 564 . 1 . 1 97 97 LYS CB C 13 33.161 0.035 . 1 . . . . . 97 LYS CB . 50896 1 565 . 1 . 1 97 97 LYS N N 15 123.054 0.026 . 1 . . . . . 97 LYS N . 50896 1 566 . 1 . 1 98 98 ASP H H 1 8.311 0.000 . 1 . . . . . 98 ASP H . 50896 1 567 . 1 . 1 98 98 ASP HA H 1 4.561 0.019 . 1 . . . . . 98 ASP HA . 50896 1 568 . 1 . 1 98 98 ASP C C 13 176.156 0.000 . 1 . . . . . 98 ASP C . 50896 1 569 . 1 . 1 98 98 ASP CA C 13 54.629 0.042 . 1 . . . . . 98 ASP CA . 50896 1 570 . 1 . 1 98 98 ASP CB C 13 41.076 0.030 . 1 . . . . . 98 ASP CB . 50896 1 571 . 1 . 1 98 98 ASP N N 15 120.843 0.035 . 1 . . . . . 98 ASP N . 50896 1 572 . 1 . 1 99 99 GLN H H 1 8.234 0.001 . 1 . . . . . 99 GLN H . 50896 1 573 . 1 . 1 99 99 GLN HA H 1 4.323 0.003 . 1 . . . . . 99 GLN HA . 50896 1 574 . 1 . 1 99 99 GLN C C 13 175.910 0.001 . 1 . . . . . 99 GLN C . 50896 1 575 . 1 . 1 99 99 GLN CA C 13 55.805 0.004 . 1 . . . . . 99 GLN CA . 50896 1 576 . 1 . 1 99 99 GLN CB C 13 29.550 0.042 . 1 . . . . . 99 GLN CB . 50896 1 577 . 1 . 1 99 99 GLN N N 15 119.957 0.042 . 1 . . . . . 99 GLN N . 50896 1 578 . 1 . 1 100 100 LEU H H 1 8.201 0.001 . 1 . . . . . 100 LEU H . 50896 1 579 . 1 . 1 100 100 LEU HA H 1 4.323 0.006 . 1 . . . . . 100 LEU HA . 50896 1 580 . 1 . 1 100 100 LEU C C 13 177.900 0.008 . 1 . . . . . 100 LEU C . 50896 1 581 . 1 . 1 100 100 LEU CA C 13 55.495 0.000 . 1 . . . . . 100 LEU CA . 50896 1 582 . 1 . 1 100 100 LEU CB C 13 42.238 0.031 . 1 . . . . . 100 LEU CB . 50896 1 583 . 1 . 1 100 100 LEU N N 15 122.817 0.018 . 1 . . . . . 100 LEU N . 50896 1 584 . 1 . 1 101 101 GLY H H 1 8.374 0.001 . 1 . . . . . 101 GLY H . 50896 1 585 . 1 . 1 101 101 GLY HA2 H 1 3.942 0.001 . 2 . . . . . 101 GLY HA2 . 50896 1 586 . 1 . 1 101 101 GLY HA3 H 1 3.942 0.001 . 2 . . . . . 101 GLY HA3 . 50896 1 587 . 1 . 1 101 101 GLY C C 13 174.083 0.001 . 1 . . . . . 101 GLY C . 50896 1 588 . 1 . 1 101 101 GLY CA C 13 45.473 0.002 . 1 . . . . . 101 GLY CA . 50896 1 589 . 1 . 1 101 101 GLY N N 15 109.602 0.023 . 1 . . . . . 101 GLY N . 50896 1 590 . 1 . 1 102 102 LYS H H 1 8.101 0.001 . 1 . . . . . 102 LYS H . 50896 1 591 . 1 . 1 102 102 LYS HA H 1 4.330 0.001 . 1 . . . . . 102 LYS HA . 50896 1 592 . 1 . 1 102 102 LYS C C 13 176.335 0.003 . 1 . . . . . 102 LYS C . 50896 1 593 . 1 . 1 102 102 LYS CA C 13 56.284 0.008 . 1 . . . . . 102 LYS CA . 50896 1 594 . 1 . 1 102 102 LYS CB C 13 33.154 0.022 . 1 . . . . . 102 LYS CB . 50896 1 595 . 1 . 1 102 102 LYS N N 15 120.585 0.019 . 1 . . . . . 102 LYS N . 50896 1 596 . 1 . 1 103 103 ASN H H 1 8.482 0.001 . 1 . . . . . 103 ASN H . 50896 1 597 . 1 . 1 103 103 ASN HA H 1 4.704 0.018 . 1 . . . . . 103 ASN HA . 50896 1 598 . 1 . 1 103 103 ASN C C 13 175.108 0.002 . 1 . . . . . 103 ASN C . 50896 1 599 . 1 . 1 103 103 ASN CA C 13 53.387 0.004 . 1 . . . . . 103 ASN CA . 50896 1 600 . 1 . 1 103 103 ASN CB C 13 39.013 0.030 . 1 . . . . . 103 ASN CB . 50896 1 601 . 1 . 1 103 103 ASN N N 15 120.105 0.057 . 1 . . . . . 103 ASN N . 50896 1 602 . 1 . 1 104 104 GLU H H 1 8.383 0.004 . 1 . . . . . 104 GLU H . 50896 1 603 . 1 . 1 104 104 GLU HA H 1 4.269 0.000 . 1 . . . . . 104 GLU HA . 50896 1 604 . 1 . 1 104 104 GLU C C 13 176.419 0.000 . 1 . . . . . 104 GLU C . 50896 1 605 . 1 . 1 104 104 GLU CA C 13 56.669 0.006 . 1 . . . . . 104 GLU CA . 50896 1 606 . 1 . 1 104 104 GLU CB C 13 30.502 0.012 . 1 . . . . . 104 GLU CB . 50896 1 607 . 1 . 1 104 104 GLU N N 15 121.834 0.022 . 1 . . . . . 104 GLU N . 50896 1 608 . 1 . 1 105 105 GLU H H 1 8.406 0.000 . 1 . . . . . 105 GLU H . 50896 1 609 . 1 . 1 105 105 GLU HA H 1 4.291 0.005 . 1 . . . . . 105 GLU HA . 50896 1 610 . 1 . 1 105 105 GLU C C 13 176.946 0.001 . 1 . . . . . 105 GLU C . 50896 1 611 . 1 . 1 105 105 GLU CA C 13 56.852 0.002 . 1 . . . . . 105 GLU CA . 50896 1 612 . 1 . 1 105 105 GLU CB C 13 30.490 0.007 . 1 . . . . . 105 GLU CB . 50896 1 613 . 1 . 1 105 105 GLU N N 15 122.305 0.031 . 1 . . . . . 105 GLU N . 50896 1 614 . 1 . 1 106 106 GLY H H 1 8.326 0.002 . 1 . . . . . 106 GLY H . 50896 1 615 . 1 . 1 106 106 GLY HA2 H 1 3.920 0.003 . 2 . . . . . 106 GLY HA2 . 50896 1 616 . 1 . 1 106 106 GLY HA3 H 1 3.920 0.003 . 2 . . . . . 106 GLY HA3 . 50896 1 617 . 1 . 1 106 106 GLY C C 13 173.374 0.001 . 1 . . . . . 106 GLY C . 50896 1 618 . 1 . 1 106 106 GLY CA C 13 45.086 0.003 . 1 . . . . . 106 GLY CA . 50896 1 619 . 1 . 1 106 106 GLY N N 15 109.967 0.036 . 1 . . . . . 106 GLY N . 50896 1 620 . 1 . 1 107 107 ALA H H 1 8.088 0.001 . 1 . . . . . 107 ALA H . 50896 1 621 . 1 . 1 107 107 ALA HA H 1 4.609 0.007 . 1 . . . . . 107 ALA HA . 50896 1 622 . 1 . 1 107 107 ALA C C 13 175.597 0.000 . 1 . . . . . 107 ALA C . 50896 1 623 . 1 . 1 107 107 ALA CA C 13 50.453 0.000 . 1 . . . . . 107 ALA CA . 50896 1 624 . 1 . 1 107 107 ALA CB C 13 18.199 0.022 . 1 . . . . . 107 ALA CB . 50896 1 625 . 1 . 1 107 107 ALA N N 15 124.931 0.036 . 1 . . . . . 107 ALA N . 50896 1 626 . 1 . 1 108 108 PRO HA H 1 4.426 0.000 . 1 . . . . . 108 PRO HA . 50896 1 627 . 1 . 1 108 108 PRO C C 13 177.022 0.000 . 1 . . . . . 108 PRO C . 50896 1 628 . 1 . 1 108 108 PRO CA C 13 63.074 0.000 . 1 . . . . . 108 PRO CA . 50896 1 629 . 1 . 1 108 108 PRO CB C 13 32.006 0.000 . 1 . . . . . 108 PRO CB . 50896 1 630 . 1 . 1 109 109 GLN H H 1 8.458 0.000 . 1 . . . . . 109 GLN H . 50896 1 631 . 1 . 1 109 109 GLN HA H 1 4.317 0.002 . 1 . . . . . 109 GLN HA . 50896 1 632 . 1 . 1 109 109 GLN C C 13 175.959 0.001 . 1 . . . . . 109 GLN C . 50896 1 633 . 1 . 1 109 109 GLN CA C 13 55.724 0.003 . 1 . . . . . 109 GLN CA . 50896 1 634 . 1 . 1 109 109 GLN CB C 13 29.649 0.040 . 1 . . . . . 109 GLN CB . 50896 1 635 . 1 . 1 109 109 GLN N N 15 120.961 0.038 . 1 . . . . . 109 GLN N . 50896 1 636 . 1 . 1 110 110 GLU H H 1 8.415 0.001 . 1 . . . . . 110 GLU H . 50896 1 637 . 1 . 1 110 110 GLU HA H 1 4.299 0.003 . 1 . . . . . 110 GLU HA . 50896 1 638 . 1 . 1 110 110 GLU C C 13 176.788 0.001 . 1 . . . . . 110 GLU C . 50896 1 639 . 1 . 1 110 110 GLU CA C 13 56.774 0.000 . 1 . . . . . 110 GLU CA . 50896 1 640 . 1 . 1 110 110 GLU CB C 13 30.565 0.069 . 1 . . . . . 110 GLU CB . 50896 1 641 . 1 . 1 110 110 GLU N N 15 122.427 0.000 . 1 . . . . . 110 GLU N . 50896 1 642 . 1 . 1 111 111 GLY H H 1 8.378 0.000 . 1 . . . . . 111 GLY H . 50896 1 643 . 1 . 1 111 111 GLY HA2 H 1 3.941 0.003 . 2 . . . . . 111 GLY HA2 . 50896 1 644 . 1 . 1 111 111 GLY HA3 H 1 3.941 0.003 . 2 . . . . . 111 GLY HA3 . 50896 1 645 . 1 . 1 111 111 GLY C C 13 173.732 0.001 . 1 . . . . . 111 GLY C . 50896 1 646 . 1 . 1 111 111 GLY CA C 13 45.485 0.001 . 1 . . . . . 111 GLY CA . 50896 1 647 . 1 . 1 111 111 GLY N N 15 110.033 0.017 . 1 . . . . . 111 GLY N . 50896 1 648 . 1 . 1 112 112 ILE H H 1 7.905 0.001 . 1 . . . . . 112 ILE H . 50896 1 649 . 1 . 1 112 112 ILE HA H 1 4.179 0.001 . 1 . . . . . 112 ILE HA . 50896 1 650 . 1 . 1 112 112 ILE C C 13 176.083 0.001 . 1 . . . . . 112 ILE C . 50896 1 651 . 1 . 1 112 112 ILE CA C 13 60.990 0.001 . 1 . . . . . 112 ILE CA . 50896 1 652 . 1 . 1 112 112 ILE CB C 13 38.712 0.016 . 1 . . . . . 112 ILE CB . 50896 1 653 . 1 . 1 112 112 ILE N N 15 119.985 0.010 . 1 . . . . . 112 ILE N . 50896 1 654 . 1 . 1 113 113 LEU H H 1 8.281 0.001 . 1 . . . . . 113 LEU H . 50896 1 655 . 1 . 1 113 113 LEU HA H 1 4.403 0.000 . 1 . . . . . 113 LEU HA . 50896 1 656 . 1 . 1 113 113 LEU C C 13 176.978 0.004 . 1 . . . . . 113 LEU C . 50896 1 657 . 1 . 1 113 113 LEU CA C 13 55.019 0.005 . 1 . . . . . 113 LEU CA . 50896 1 658 . 1 . 1 113 113 LEU CB C 13 42.423 0.050 . 1 . . . . . 113 LEU CB . 50896 1 659 . 1 . 1 113 113 LEU N N 15 126.851 0.030 . 1 . . . . . 113 LEU N . 50896 1 660 . 1 . 1 114 114 GLU H H 1 8.316 0.001 . 1 . . . . . 114 GLU H . 50896 1 661 . 1 . 1 114 114 GLU HA H 1 4.276 0.001 . 1 . . . . . 114 GLU HA . 50896 1 662 . 1 . 1 114 114 GLU C C 13 175.807 0.004 . 1 . . . . . 114 GLU C . 50896 1 663 . 1 . 1 114 114 GLU CA C 13 56.609 0.002 . 1 . . . . . 114 GLU CA . 50896 1 664 . 1 . 1 114 114 GLU CB C 13 30.705 0.057 . 1 . . . . . 114 GLU CB . 50896 1 665 . 1 . 1 114 114 GLU N N 15 122.232 0.010 . 1 . . . . . 114 GLU N . 50896 1 666 . 1 . 1 115 115 ASP H H 1 8.265 0.005 . 1 . . . . . 115 ASP H . 50896 1 667 . 1 . 1 115 115 ASP HA H 1 4.575 0.002 . 1 . . . . . 115 ASP HA . 50896 1 668 . 1 . 1 115 115 ASP C C 13 175.691 0.004 . 1 . . . . . 115 ASP C . 50896 1 669 . 1 . 1 115 115 ASP CA C 13 54.366 0.002 . 1 . . . . . 115 ASP CA . 50896 1 670 . 1 . 1 115 115 ASP CB C 13 41.299 0.018 . 1 . . . . . 115 ASP CB . 50896 1 671 . 1 . 1 115 115 ASP N N 15 121.454 0.039 . 1 . . . . . 115 ASP N . 50896 1 672 . 1 . 1 116 116 MET H H 1 8.163 0.001 . 1 . . . . . 116 MET H . 50896 1 673 . 1 . 1 116 116 MET HA H 1 4.772 0.001 . 1 . . . . . 116 MET HA . 50896 1 674 . 1 . 1 116 116 MET C C 13 174.018 0.000 . 1 . . . . . 116 MET C . 50896 1 675 . 1 . 1 116 116 MET CA C 13 53.264 0.000 . 1 . . . . . 116 MET CA . 50896 1 676 . 1 . 1 116 116 MET CB C 13 32.798 0.038 . 1 . . . . . 116 MET CB . 50896 1 677 . 1 . 1 116 116 MET N N 15 121.833 0.022 . 1 . . . . . 116 MET N . 50896 1 678 . 1 . 1 117 117 PRO HA H 1 4.461 0.000 . 1 . . . . . 117 PRO HA . 50896 1 679 . 1 . 1 117 117 PRO C C 13 176.660 0.000 . 1 . . . . . 117 PRO C . 50896 1 680 . 1 . 1 117 117 PRO CA C 13 62.905 0.000 . 1 . . . . . 117 PRO CA . 50896 1 681 . 1 . 1 117 117 PRO CB C 13 32.124 0.000 . 1 . . . . . 117 PRO CB . 50896 1 682 . 1 . 1 118 118 VAL H H 1 8.140 0.000 . 1 . . . . . 118 VAL H . 50896 1 683 . 1 . 1 118 118 VAL HA H 1 4.100 0.002 . 1 . . . . . 118 VAL HA . 50896 1 684 . 1 . 1 118 118 VAL C C 13 175.663 0.000 . 1 . . . . . 118 VAL C . 50896 1 685 . 1 . 1 118 118 VAL CA C 13 61.910 0.003 . 1 . . . . . 118 VAL CA . 50896 1 686 . 1 . 1 118 118 VAL CB C 13 33.127 0.006 . 1 . . . . . 118 VAL CB . 50896 1 687 . 1 . 1 118 118 VAL N N 15 120.241 0.039 . 1 . . . . . 118 VAL N . 50896 1 688 . 1 . 1 119 119 ASP H H 1 8.366 0.000 . 1 . . . . . 119 ASP H . 50896 1 689 . 1 . 1 119 119 ASP HA H 1 4.893 0.002 . 1 . . . . . 119 ASP HA . 50896 1 690 . 1 . 1 119 119 ASP C C 13 174.644 0.000 . 1 . . . . . 119 ASP C . 50896 1 691 . 1 . 1 119 119 ASP CA C 13 52.290 0.000 . 1 . . . . . 119 ASP CA . 50896 1 692 . 1 . 1 119 119 ASP CB C 13 41.042 0.020 . 1 . . . . . 119 ASP CB . 50896 1 693 . 1 . 1 119 119 ASP N N 15 125.592 0.043 . 1 . . . . . 119 ASP N . 50896 1 694 . 1 . 1 120 120 PRO HA H 1 4.358 0.000 . 1 . . . . . 120 PRO HA . 50896 1 695 . 1 . 1 120 120 PRO C C 13 176.871 0.000 . 1 . . . . . 120 PRO C . 50896 1 696 . 1 . 1 120 120 PRO CA C 13 63.530 0.000 . 1 . . . . . 120 PRO CA . 50896 1 697 . 1 . 1 120 120 PRO CB C 13 32.249 0.000 . 1 . . . . . 120 PRO CB . 50896 1 698 . 1 . 1 121 121 ASP H H 1 8.304 0.000 . 1 . . . . . 121 ASP H . 50896 1 699 . 1 . 1 121 121 ASP HA H 1 4.596 0.003 . 1 . . . . . 121 ASP HA . 50896 1 700 . 1 . 1 121 121 ASP C C 13 176.173 0.002 . 1 . . . . . 121 ASP C . 50896 1 701 . 1 . 1 121 121 ASP CA C 13 54.727 0.000 . 1 . . . . . 121 ASP CA . 50896 1 702 . 1 . 1 121 121 ASP CB C 13 40.979 0.029 . 1 . . . . . 121 ASP CB . 50896 1 703 . 1 . 1 121 121 ASP N N 15 119.544 0.034 . 1 . . . . . 121 ASP N . 50896 1 704 . 1 . 1 122 122 ASN H H 1 8.103 0.001 . 1 . . . . . 122 ASN H . 50896 1 705 . 1 . 1 122 122 ASN HA H 1 4.677 0.002 . 1 . . . . . 122 ASN HA . 50896 1 706 . 1 . 1 122 122 ASN C C 13 175.271 0.003 . 1 . . . . . 122 ASN C . 50896 1 707 . 1 . 1 122 122 ASN CA C 13 53.481 0.003 . 1 . . . . . 122 ASN CA . 50896 1 708 . 1 . 1 122 122 ASN CB C 13 39.319 0.040 . 1 . . . . . 122 ASN CB . 50896 1 709 . 1 . 1 122 122 ASN N N 15 119.002 0.036 . 1 . . . . . 122 ASN N . 50896 1 710 . 1 . 1 123 123 GLU H H 1 8.279 0.001 . 1 . . . . . 123 GLU H . 50896 1 711 . 1 . 1 123 123 GLU HA H 1 4.213 0.000 . 1 . . . . . 123 GLU HA . 50896 1 712 . 1 . 1 123 123 GLU C C 13 175.962 0.002 . 1 . . . . . 123 GLU C . 50896 1 713 . 1 . 1 123 123 GLU CA C 13 56.832 0.007 . 1 . . . . . 123 GLU CA . 50896 1 714 . 1 . 1 123 123 GLU CB C 13 30.159 0.024 . 1 . . . . . 123 GLU CB . 50896 1 715 . 1 . 1 123 123 GLU N N 15 121.404 0.007 . 1 . . . . . 123 GLU N . 50896 1 716 . 1 . 1 124 124 ALA H H 1 8.108 0.001 . 1 . . . . . 124 ALA H . 50896 1 717 . 1 . 1 124 124 ALA HA H 1 4.287 0.002 . 1 . . . . . 124 ALA HA . 50896 1 718 . 1 . 1 124 124 ALA C C 13 177.072 0.001 . 1 . . . . . 124 ALA C . 50896 1 719 . 1 . 1 124 124 ALA CA C 13 52.324 0.002 . 1 . . . . . 124 ALA CA . 50896 1 720 . 1 . 1 124 124 ALA CB C 13 19.119 0.045 . 1 . . . . . 124 ALA CB . 50896 1 721 . 1 . 1 124 124 ALA N N 15 124.470 0.015 . 1 . . . . . 124 ALA N . 50896 1 722 . 1 . 1 125 125 TYR H H 1 7.936 0.002 . 1 . . . . . 125 TYR H . 50896 1 723 . 1 . 1 125 125 TYR HA H 1 4.548 0.002 . 1 . . . . . 125 TYR HA . 50896 1 724 . 1 . 1 125 125 TYR C C 13 175.335 0.001 . 1 . . . . . 125 TYR C . 50896 1 725 . 1 . 1 125 125 TYR CA C 13 57.764 0.002 . 1 . . . . . 125 TYR CA . 50896 1 726 . 1 . 1 125 125 TYR CB C 13 39.015 0.038 . 1 . . . . . 125 TYR CB . 50896 1 727 . 1 . 1 125 125 TYR N N 15 119.792 0.008 . 1 . . . . . 125 TYR N . 50896 1 728 . 1 . 1 126 126 GLU H H 1 8.094 0.000 . 1 . . . . . 126 GLU H . 50896 1 729 . 1 . 1 126 126 GLU HA H 1 4.270 0.004 . 1 . . . . . 126 GLU HA . 50896 1 730 . 1 . 1 126 126 GLU C C 13 175.517 0.000 . 1 . . . . . 126 GLU C . 50896 1 731 . 1 . 1 126 126 GLU CA C 13 55.888 0.013 . 1 . . . . . 126 GLU CA . 50896 1 732 . 1 . 1 126 126 GLU CB C 13 30.768 0.016 . 1 . . . . . 126 GLU CB . 50896 1 733 . 1 . 1 126 126 GLU N N 15 123.284 0.025 . 1 . . . . . 126 GLU N . 50896 1 734 . 1 . 1 127 127 MET H H 1 8.308 0.001 . 1 . . . . . 127 MET H . 50896 1 735 . 1 . 1 127 127 MET HA H 1 4.712 0.001 . 1 . . . . . 127 MET HA . 50896 1 736 . 1 . 1 127 127 MET C C 13 174.163 0.000 . 1 . . . . . 127 MET C . 50896 1 737 . 1 . 1 127 127 MET CA C 13 53.382 0.000 . 1 . . . . . 127 MET CA . 50896 1 738 . 1 . 1 127 127 MET CB C 13 32.569 0.052 . 1 . . . . . 127 MET CB . 50896 1 739 . 1 . 1 127 127 MET N N 15 123.590 0.047 . 1 . . . . . 127 MET N . 50896 1 740 . 1 . 1 128 128 PRO HA H 1 4.454 0.000 . 1 . . . . . 128 PRO HA . 50896 1 741 . 1 . 1 128 128 PRO C C 13 176.856 0.000 . 1 . . . . . 128 PRO C . 50896 1 742 . 1 . 1 128 128 PRO CA C 13 63.073 0.000 . 1 . . . . . 128 PRO CA . 50896 1 743 . 1 . 1 128 128 PRO CB C 13 32.134 0.000 . 1 . . . . . 128 PRO CB . 50896 1 744 . 1 . 1 129 129 SER H H 1 8.361 0.001 . 1 . . . . . 129 SER H . 50896 1 745 . 1 . 1 129 129 SER HA H 1 4.436 0.001 . 1 . . . . . 129 SER HA . 50896 1 746 . 1 . 1 129 129 SER C C 13 174.721 0.002 . 1 . . . . . 129 SER C . 50896 1 747 . 1 . 1 129 129 SER CA C 13 58.363 0.003 . 1 . . . . . 129 SER CA . 50896 1 748 . 1 . 1 129 129 SER CB C 13 64.137 0.035 . 1 . . . . . 129 SER CB . 50896 1 749 . 1 . 1 129 129 SER N N 15 116.515 0.016 . 1 . . . . . 129 SER N . 50896 1 750 . 1 . 1 130 130 GLU H H 1 8.464 0.001 . 1 . . . . . 130 GLU H . 50896 1 751 . 1 . 1 130 130 GLU HA H 1 4.324 0.003 . 1 . . . . . 130 GLU HA . 50896 1 752 . 1 . 1 130 130 GLU C C 13 176.445 0.000 . 1 . . . . . 130 GLU C . 50896 1 753 . 1 . 1 130 130 GLU CA C 13 56.631 0.001 . 1 . . . . . 130 GLU CA . 50896 1 754 . 1 . 1 130 130 GLU CB C 13 30.449 0.026 . 1 . . . . . 130 GLU CB . 50896 1 755 . 1 . 1 130 130 GLU N N 15 123.049 0.021 . 1 . . . . . 130 GLU N . 50896 1 756 . 1 . 1 131 131 GLU H H 1 8.391 0.003 . 1 . . . . . 131 GLU H . 50896 1 757 . 1 . 1 131 131 GLU HA H 1 4.266 0.006 . 1 . . . . . 131 GLU HA . 50896 1 758 . 1 . 1 131 131 GLU C C 13 176.877 0.002 . 1 . . . . . 131 GLU C . 50896 1 759 . 1 . 1 131 131 GLU CA C 13 56.900 0.005 . 1 . . . . . 131 GLU CA . 50896 1 760 . 1 . 1 131 131 GLU CB C 13 30.423 0.034 . 1 . . . . . 131 GLU CB . 50896 1 761 . 1 . 1 131 131 GLU N N 15 122.030 0.015 . 1 . . . . . 131 GLU N . 50896 1 762 . 1 . 1 132 132 GLY H H 1 8.294 0.001 . 1 . . . . . 132 GLY H . 50896 1 763 . 1 . 1 132 132 GLY HA2 H 1 3.902 0.004 . 2 . . . . . 132 GLY HA2 . 50896 1 764 . 1 . 1 132 132 GLY HA3 H 1 3.902 0.004 . 2 . . . . . 132 GLY HA3 . 50896 1 765 . 1 . 1 132 132 GLY C C 13 173.762 0.000 . 1 . . . . . 132 GLY C . 50896 1 766 . 1 . 1 132 132 GLY CA C 13 45.345 0.003 . 1 . . . . . 132 GLY CA . 50896 1 767 . 1 . 1 132 132 GLY N N 15 109.647 0.022 . 1 . . . . . 132 GLY N . 50896 1 768 . 1 . 1 133 133 TYR H H 1 7.968 0.001 . 1 . . . . . 133 TYR H . 50896 1 769 . 1 . 1 133 133 TYR HA H 1 4.534 0.006 . 1 . . . . . 133 TYR HA . 50896 1 770 . 1 . 1 133 133 TYR C C 13 175.641 0.000 . 1 . . . . . 133 TYR C . 50896 1 771 . 1 . 1 133 133 TYR CA C 13 58.143 0.003 . 1 . . . . . 133 TYR CA . 50896 1 772 . 1 . 1 133 133 TYR CB C 13 38.905 0.072 . 1 . . . . . 133 TYR CB . 50896 1 773 . 1 . 1 133 133 TYR N N 15 120.163 0.017 . 1 . . . . . 133 TYR N . 50896 1 774 . 1 . 1 134 134 GLN H H 1 8.139 0.001 . 1 . . . . . 134 GLN H . 50896 1 775 . 1 . 1 134 134 GLN HA H 1 4.274 0.000 . 1 . . . . . 134 GLN HA . 50896 1 776 . 1 . 1 134 134 GLN C C 13 174.872 0.001 . 1 . . . . . 134 GLN C . 50896 1 777 . 1 . 1 134 134 GLN CA C 13 55.500 0.000 . 1 . . . . . 134 GLN CA . 50896 1 778 . 1 . 1 134 134 GLN CB C 13 29.872 0.019 . 1 . . . . . 134 GLN CB . 50896 1 779 . 1 . 1 134 134 GLN N N 15 122.429 0.006 . 1 . . . . . 134 GLN N . 50896 1 780 . 1 . 1 135 135 ASP H H 1 8.156 0.000 . 1 . . . . . 135 ASP H . 50896 1 781 . 1 . 1 135 135 ASP HA H 1 4.533 0.008 . 1 . . . . . 135 ASP HA . 50896 1 782 . 1 . 1 135 135 ASP C C 13 175.427 0.001 . 1 . . . . . 135 ASP C . 50896 1 783 . 1 . 1 135 135 ASP CA C 13 54.391 0.004 . 1 . . . . . 135 ASP CA . 50896 1 784 . 1 . 1 135 135 ASP CB C 13 41.281 0.032 . 1 . . . . . 135 ASP CB . 50896 1 785 . 1 . 1 135 135 ASP N N 15 121.648 0.032 . 1 . . . . . 135 ASP N . 50896 1 786 . 1 . 1 136 136 TYR H H 1 7.948 0.000 . 1 . . . . . 136 TYR H . 50896 1 787 . 1 . 1 136 136 TYR HA H 1 4.557 0.005 . 1 . . . . . 136 TYR HA . 50896 1 788 . 1 . 1 136 136 TYR C C 13 174.973 0.001 . 1 . . . . . 136 TYR C . 50896 1 789 . 1 . 1 136 136 TYR CA C 13 57.573 0.003 . 1 . . . . . 136 TYR CA . 50896 1 790 . 1 . 1 136 136 TYR CB C 13 39.198 0.051 . 1 . . . . . 136 TYR CB . 50896 1 791 . 1 . 1 136 136 TYR N N 15 120.382 0.014 . 1 . . . . . 136 TYR N . 50896 1 792 . 1 . 1 137 137 GLU H H 1 8.160 0.000 . 1 . . . . . 137 GLU H . 50896 1 793 . 1 . 1 137 137 GLU HA H 1 4.548 0.000 . 1 . . . . . 137 GLU HA . 50896 1 794 . 1 . 1 137 137 GLU C C 13 173.803 0.000 . 1 . . . . . 137 GLU C . 50896 1 795 . 1 . 1 137 137 GLU CA C 13 53.681 0.000 . 1 . . . . . 137 GLU CA . 50896 1 796 . 1 . 1 137 137 GLU CB C 13 30.200 0.017 . 1 . . . . . 137 GLU CB . 50896 1 797 . 1 . 1 137 137 GLU N N 15 125.069 0.013 . 1 . . . . . 137 GLU N . 50896 1 798 . 1 . 1 138 138 PRO HA H 1 4.345 0.000 . 1 . . . . . 138 PRO HA . 50896 1 799 . 1 . 1 138 138 PRO C C 13 176.836 0.000 . 1 . . . . . 138 PRO C . 50896 1 800 . 1 . 1 138 138 PRO CA C 13 63.015 0.000 . 1 . . . . . 138 PRO CA . 50896 1 801 . 1 . 1 138 138 PRO CB C 13 32.245 0.000 . 1 . . . . . 138 PRO CB . 50896 1 802 . 1 . 1 139 139 GLU H H 1 8.402 0.000 . 1 . . . . . 139 GLU H . 50896 1 803 . 1 . 1 139 139 GLU HA H 1 4.223 0.001 . 1 . . . . . 139 GLU HA . 50896 1 804 . 1 . 1 139 139 GLU C C 13 175.294 0.000 . 1 . . . . . 139 GLU C . 50896 1 805 . 1 . 1 139 139 GLU CA C 13 56.723 0.003 . 1 . . . . . 139 GLU CA . 50896 1 806 . 1 . 1 139 139 GLU CB C 13 30.398 0.067 . 1 . . . . . 139 GLU CB . 50896 1 807 . 1 . 1 139 139 GLU N N 15 121.392 0.017 . 1 . . . . . 139 GLU N . 50896 1 808 . 1 . 1 140 140 ALA H H 1 7.858 0.001 . 1 . . . . . 140 ALA H . 50896 1 809 . 1 . 1 140 140 ALA HA H 1 4.118 0.000 . 1 . . . . . 140 ALA HA . 50896 1 810 . 1 . 1 140 140 ALA C C 13 172.355 0.000 . 1 . . . . . 140 ALA C . 50896 1 811 . 1 . 1 140 140 ALA CA C 13 53.840 0.000 . 1 . . . . . 140 ALA CA . 50896 1 812 . 1 . 1 140 140 ALA CB C 13 20.243 0.017 . 1 . . . . . 140 ALA CB . 50896 1 813 . 1 . 1 140 140 ALA N N 15 130.592 0.028 . 1 . . . . . 140 ALA N . 50896 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 50896 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name HetNOE_CEL_SDS _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 12 '1H-15N heteronoe' . . . 50896 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 . . 50896 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 0.265 0.026 . . . . . . . . . . 50896 1 2 . 1 1 4 4 PHE H H 1 . 1 1 4 4 PHE N N 15 0.368 0.019 . . . . . . . . . . 50896 1 3 . 1 1 5 5 MET H H 1 . 1 1 5 5 MET N N 15 0.298 0.023 . . . . . . . . . . 50896 1 4 . 1 1 6 6 LYS H H 1 . 1 1 6 6 LYS N N 15 0.207 0.031 . . . . . . . . . . 50896 1 5 . 1 1 7 7 GLY H H 1 . 1 1 7 7 GLY N N 15 0.413 0.021 . . . . . . . . . . 50896 1 6 . 1 1 8 8 LEU H H 1 . 1 1 8 8 LEU N N 15 0.282 0.013 . . . . . . . . . . 50896 1 7 . 1 1 9 9 SER H H 1 . 1 1 9 9 SER N N 15 0.607 0.040 . . . . . . . . . . 50896 1 8 . 1 1 10 10 LYS H H 1 . 1 1 10 10 LYS N N 15 0.252 0.043 . . . . . . . . . . 50896 1 9 . 1 1 12 12 LYS H H 1 . 1 1 12 12 LYS N N 15 0.496 0.024 . . . . . . . . . . 50896 1 10 . 1 1 13 13 GLU H H 1 . 1 1 13 13 GLU N N 15 0.526 0.038 . . . . . . . . . . 50896 1 11 . 1 1 14 14 GLY H H 1 . 1 1 14 14 GLY N N 15 0.418 0.020 . . . . . . . . . . 50896 1 12 . 1 1 15 15 VAL H H 1 . 1 1 15 15 VAL N N 15 0.351 0.025 . . . . . . . . . . 50896 1 13 . 1 1 16 16 VAL H H 1 . 1 1 16 16 VAL N N 15 0.357 0.019 . . . . . . . . . . 50896 1 14 . 1 1 17 17 ALA H H 1 . 1 1 17 17 ALA N N 15 0.604 0.035 . . . . . . . . . . 50896 1 15 . 1 1 18 18 ALA H H 1 . 1 1 18 18 ALA N N 15 0.383 0.021 . . . . . . . . . . 50896 1 16 . 1 1 19 19 ALA H H 1 . 1 1 19 19 ALA N N 15 0.381 0.047 . . . . . . . . . . 50896 1 17 . 1 1 20 20 GLU H H 1 . 1 1 20 20 GLU N N 15 0.497 0.020 . . . . . . . . . . 50896 1 18 . 1 1 21 21 LYS H H 1 . 1 1 21 21 LYS N N 15 0.411 0.052 . . . . . . . . . . 50896 1 19 . 1 1 23 23 LYS H H 1 . 1 1 23 23 LYS N N 15 0.408 0.021 . . . . . . . . . . 50896 1 20 . 1 1 24 24 GLN H H 1 . 1 1 24 24 GLN N N 15 0.535 0.024 . . . . . . . . . . 50896 1 21 . 1 1 25 25 GLY H H 1 . 1 1 25 25 GLY N N 15 0.470 0.020 . . . . . . . . . . 50896 1 22 . 1 1 26 26 VAL H H 1 . 1 1 26 26 VAL N N 15 0.353 0.037 . . . . . . . . . . 50896 1 23 . 1 1 27 27 ALA H H 1 . 1 1 27 27 ALA N N 15 0.370 0.019 . . . . . . . . . . 50896 1 24 . 1 1 28 28 GLU H H 1 . 1 1 28 28 GLU N N 15 0.526 0.013 . . . . . . . . . . 50896 1 25 . 1 1 29 29 ALA H H 1 . 1 1 29 29 ALA N N 15 0.337 0.030 . . . . . . . . . . 50896 1 26 . 1 1 30 30 ALA H H 1 . 1 1 30 30 ALA N N 15 -0.016 0.018 . . . . . . . . . . 50896 1 27 . 1 1 31 31 GLY H H 1 . 1 1 31 31 GLY N N 15 0.453 0.042 . . . . . . . . . . 50896 1 28 . 1 1 33 33 THR H H 1 . 1 1 33 33 THR N N 15 0.520 0.036 . . . . . . . . . . 50896 1 29 . 1 1 34 34 LYS H H 1 . 1 1 34 34 LYS N N 15 0.058 0.016 . . . . . . . . . . 50896 1 30 . 1 1 35 35 GLU H H 1 . 1 1 35 35 GLU N N 15 0.481 0.032 . . . . . . . . . . 50896 1 31 . 1 1 36 36 GLY H H 1 . 1 1 36 36 GLY N N 15 0.318 0.033 . . . . . . . . . . 50896 1 32 . 1 1 37 37 VAL H H 1 . 1 1 37 37 VAL N N 15 0.338 0.033 . . . . . . . . . . 50896 1 33 . 1 1 38 38 LEU H H 1 . 1 1 38 38 LEU N N 15 0.501 0.022 . . . . . . . . . . 50896 1 34 . 1 1 40 40 VAL H H 1 . 1 1 40 40 VAL N N 15 0.103 0.013 . . . . . . . . . . 50896 1 35 . 1 1 41 41 GLY H H 1 . 1 1 41 41 GLY N N 15 0.573 0.033 . . . . . . . . . . 50896 1 36 . 1 1 42 42 SER H H 1 . 1 1 42 42 SER N N 15 0.406 0.029 . . . . . . . . . . 50896 1 37 . 1 1 43 43 LYS H H 1 . 1 1 43 43 LYS N N 15 0.215 0.016 . . . . . . . . . . 50896 1 38 . 1 1 44 44 THR H H 1 . 1 1 44 44 THR N N 15 0.603 0.062 . . . . . . . . . . 50896 1 39 . 1 1 45 45 LYS H H 1 . 1 1 45 45 LYS N N 15 0.107 0.010 . . . . . . . . . . 50896 1 40 . 1 1 46 46 GLU H H 1 . 1 1 46 46 GLU N N 15 0.545 0.022 . . . . . . . . . . 50896 1 41 . 1 1 47 47 GLY H H 1 . 1 1 47 47 GLY N N 15 0.443 0.028 . . . . . . . . . . 50896 1 42 . 1 1 48 48 VAL H H 1 . 1 1 48 48 VAL N N 15 0.530 0.016 . . . . . . . . . . 50896 1 43 . 1 1 49 49 VAL H H 1 . 1 1 49 49 VAL N N 15 0.113 0.015 . . . . . . . . . . 50896 1 44 . 1 1 50 50 HIS H H 1 . 1 1 50 50 HIS N N 15 0.540 0.028 . . . . . . . . . . 50896 1 45 . 1 1 51 51 GLY H H 1 . 1 1 51 51 GLY N N 15 0.082 0.019 . . . . . . . . . . 50896 1 46 . 1 1 52 52 VAL H H 1 . 1 1 52 52 VAL N N 15 0.248 0.028 . . . . . . . . . . 50896 1 47 . 1 1 53 53 ALA H H 1 . 1 1 53 53 ALA N N 15 0.385 0.015 . . . . . . . . . . 50896 1 48 . 1 1 54 54 THR H H 1 . 1 1 54 54 THR N N 15 0.534 0.034 . . . . . . . . . . 50896 1 49 . 1 1 55 55 VAL H H 1 . 1 1 55 55 VAL N N 15 0.562 0.033 . . . . . . . . . . 50896 1 50 . 1 1 56 56 ALA H H 1 . 1 1 56 56 ALA N N 15 0.415 0.048 . . . . . . . . . . 50896 1 51 . 1 1 57 57 GLU H H 1 . 1 1 57 57 GLU N N 15 0.512 0.014 . . . . . . . . . . 50896 1 52 . 1 1 58 58 LYS H H 1 . 1 1 58 58 LYS N N 15 0.361 0.028 . . . . . . . . . . 50896 1 53 . 1 1 59 59 THR H H 1 . 1 1 59 59 THR N N 15 0.363 0.023 . . . . . . . . . . 50896 1 54 . 1 1 60 60 LYS H H 1 . 1 1 60 60 LYS N N 15 0.422 0.021 . . . . . . . . . . 50896 1 55 . 1 1 61 61 GLU H H 1 . 1 1 61 61 GLU N N 15 0.610 0.017 . . . . . . . . . . 50896 1 56 . 1 1 62 62 GLN H H 1 . 1 1 62 62 GLN N N 15 0.427 0.022 . . . . . . . . . . 50896 1 57 . 1 1 63 63 VAL H H 1 . 1 1 63 63 VAL N N 15 0.491 0.035 . . . . . . . . . . 50896 1 58 . 1 1 64 64 THR H H 1 . 1 1 64 64 THR N N 15 0.460 0.024 . . . . . . . . . . 50896 1 59 . 1 1 65 65 ASN H H 1 . 1 1 65 65 ASN N N 15 0.383 0.021 . . . . . . . . . . 50896 1 60 . 1 1 66 66 VAL H H 1 . 1 1 66 66 VAL N N 15 0.513 0.029 . . . . . . . . . . 50896 1 61 . 1 1 67 67 GLY H H 1 . 1 1 67 67 GLY N N 15 0.473 0.030 . . . . . . . . . . 50896 1 62 . 1 1 68 68 GLY H H 1 . 1 1 68 68 GLY N N 15 0.472 0.017 . . . . . . . . . . 50896 1 63 . 1 1 69 69 ALA H H 1 . 1 1 69 69 ALA N N 15 0.002 0.043 . . . . . . . . . . 50896 1 64 . 1 1 70 70 VAL H H 1 . 1 1 70 70 VAL N N 15 0.468 0.017 . . . . . . . . . . 50896 1 65 . 1 1 71 71 VAL H H 1 . 1 1 71 71 VAL N N 15 0.412 0.028 . . . . . . . . . . 50896 1 66 . 1 1 72 72 THR H H 1 . 1 1 72 72 THR N N 15 0.523 0.038 . . . . . . . . . . 50896 1 67 . 1 1 73 73 GLY H H 1 . 1 1 73 73 GLY N N 15 0.497 0.032 . . . . . . . . . . 50896 1 68 . 1 1 74 74 VAL H H 1 . 1 1 74 74 VAL N N 15 0.609 0.060 . . . . . . . . . . 50896 1 69 . 1 1 75 75 THR H H 1 . 1 1 75 75 THR N N 15 0.544 0.031 . . . . . . . . . . 50896 1 70 . 1 1 76 76 ALA H H 1 . 1 1 76 76 ALA N N 15 0.550 0.044 . . . . . . . . . . 50896 1 71 . 1 1 77 77 VAL H H 1 . 1 1 77 77 VAL N N 15 0.582 0.052 . . . . . . . . . . 50896 1 72 . 1 1 78 78 ALA H H 1 . 1 1 78 78 ALA N N 15 0.561 0.056 . . . . . . . . . . 50896 1 73 . 1 1 79 79 GLN H H 1 . 1 1 79 79 GLN N N 15 0.520 0.039 . . . . . . . . . . 50896 1 74 . 1 1 80 80 LYS H H 1 . 1 1 80 80 LYS N N 15 0.360 0.040 . . . . . . . . . . 50896 1 75 . 1 1 82 82 VAL H H 1 . 1 1 82 82 VAL N N 15 0.091 0.010 . . . . . . . . . . 50896 1 76 . 1 1 83 83 GLU H H 1 . 1 1 83 83 GLU N N 15 0.280 0.021 . . . . . . . . . . 50896 1 77 . 1 1 84 84 GLY H H 1 . 1 1 84 84 GLY N N 15 0.389 0.031 . . . . . . . . . . 50896 1 78 . 1 1 85 85 ALA H H 1 . 1 1 85 85 ALA N N 15 0.147 0.037 . . . . . . . . . . 50896 1 79 . 1 1 86 86 GLY H H 1 . 1 1 86 86 GLY N N 15 0.314 0.041 . . . . . . . . . . 50896 1 80 . 1 1 87 87 SER H H 1 . 1 1 87 87 SER N N 15 0.275 0.030 . . . . . . . . . . 50896 1 81 . 1 1 88 88 ILE H H 1 . 1 1 88 88 ILE N N 15 0.286 0.018 . . . . . . . . . . 50896 1 82 . 1 1 89 89 ALA H H 1 . 1 1 89 89 ALA N N 15 0.158 0.044 . . . . . . . . . . 50896 1 83 . 1 1 90 90 ALA H H 1 . 1 1 90 90 ALA N N 15 -0.180 0.005 . . . . . . . . . . 50896 1 84 . 1 1 91 91 ALA H H 1 . 1 1 91 91 ALA N N 15 0.470 0.064 . . . . . . . . . . 50896 1 85 . 1 1 92 92 THR H H 1 . 1 1 92 92 THR N N 15 0.274 0.054 . . . . . . . . . . 50896 1 86 . 1 1 93 93 GLY H H 1 . 1 1 93 93 GLY N N 15 0.352 0.051 . . . . . . . . . . 50896 1 87 . 1 1 94 94 PHE H H 1 . 1 1 94 94 PHE N N 15 0.149 0.025 . . . . . . . . . . 50896 1 88 . 1 1 95 95 VAL H H 1 . 1 1 95 95 VAL N N 15 0.266 0.091 . . . . . . . . . . 50896 1 89 . 1 1 96 96 LYS H H 1 . 1 1 96 96 LYS N N 15 -0.387 0.032 . . . . . . . . . . 50896 1 90 . 1 1 97 97 LYS H H 1 . 1 1 97 97 LYS N N 15 -0.186 0.028 . . . . . . . . . . 50896 1 91 . 1 1 98 98 ASP H H 1 . 1 1 98 98 ASP N N 15 -0.073 0.017 . . . . . . . . . . 50896 1 92 . 1 1 99 99 GLN H H 1 . 1 1 99 99 GLN N N 15 -0.232 0.035 . . . . . . . . . . 50896 1 93 . 1 1 100 100 LEU H H 1 . 1 1 100 100 LEU N N 15 -0.324 0.020 . . . . . . . . . . 50896 1 94 . 1 1 101 101 GLY H H 1 . 1 1 101 101 GLY N N 15 -0.462 0.015 . . . . . . . . . . 50896 1 95 . 1 1 102 102 LYS H H 1 . 1 1 102 102 LYS N N 15 -0.113 0.025 . . . . . . . . . . 50896 1 96 . 1 1 103 103 ASN H H 1 . 1 1 103 103 ASN N N 15 -0.415 0.031 . . . . . . . . . . 50896 1 97 . 1 1 104 104 GLU H H 1 . 1 1 104 104 GLU N N 15 -0.427 0.007 . . . . . . . . . . 50896 1 98 . 1 1 105 105 GLU H H 1 . 1 1 105 105 GLU N N 15 -0.510 0.008 . . . . . . . . . . 50896 1 99 . 1 1 106 106 GLY H H 1 . 1 1 106 106 GLY N N 15 -0.649 0.016 . . . . . . . . . . 50896 1 100 . 1 1 107 107 ALA H H 1 . 1 1 107 107 ALA N N 15 -0.439 0.018 . . . . . . . . . . 50896 1 101 . 1 1 109 109 GLN H H 1 . 1 1 109 109 GLN N N 15 -0.703 0.012 . . . . . . . . . . 50896 1 102 . 1 1 110 110 GLU H H 1 . 1 1 110 110 GLU N N 15 -0.491 0.009 . . . . . . . . . . 50896 1 103 . 1 1 111 111 GLY H H 1 . 1 1 111 111 GLY N N 15 -0.632 0.013 . . . . . . . . . . 50896 1 104 . 1 1 112 112 ILE H H 1 . 1 1 112 112 ILE N N 15 -0.360 0.008 . . . . . . . . . . 50896 1 105 . 1 1 113 113 LEU H H 1 . 1 1 113 113 LEU N N 15 -0.889 0.014 . . . . . . . . . . 50896 1 106 . 1 1 114 114 GLU H H 1 . 1 1 114 114 GLU N N 15 -0.546 0.012 . . . . . . . . . . 50896 1 107 . 1 1 115 115 ASP H H 1 . 1 1 115 115 ASP N N 15 -0.538 0.009 . . . . . . . . . . 50896 1 108 . 1 1 116 116 MET H H 1 . 1 1 116 116 MET N N 15 -0.411 0.007 . . . . . . . . . . 50896 1 109 . 1 1 118 118 VAL H H 1 . 1 1 118 118 VAL N N 15 -0.321 0.011 . . . . . . . . . . 50896 1 110 . 1 1 119 119 ASP H H 1 . 1 1 119 119 ASP N N 15 -0.367 0.017 . . . . . . . . . . 50896 1 111 . 1 1 121 121 ASP H H 1 . 1 1 121 121 ASP N N 15 -0.341 0.015 . . . . . . . . . . 50896 1 112 . 1 1 122 122 ASN H H 1 . 1 1 122 122 ASN N N 15 -0.001 0.011 . . . . . . . . . . 50896 1 113 . 1 1 123 123 GLU H H 1 . 1 1 123 123 GLU N N 15 -0.544 0.010 . . . . . . . . . . 50896 1 114 . 1 1 124 124 ALA H H 1 . 1 1 124 124 ALA N N 15 -0.367 0.015 . . . . . . . . . . 50896 1 115 . 1 1 125 125 TYR H H 1 . 1 1 125 125 TYR N N 15 -0.181 0.006 . . . . . . . . . . 50896 1 116 . 1 1 126 126 GLU H H 1 . 1 1 126 126 GLU N N 15 -0.527 0.015 . . . . . . . . . . 50896 1 117 . 1 1 127 127 MET H H 1 . 1 1 127 127 MET N N 15 -0.595 0.015 . . . . . . . . . . 50896 1 118 . 1 1 129 129 SER H H 1 . 1 1 129 129 SER N N 15 -0.577 0.016 . . . . . . . . . . 50896 1 119 . 1 1 130 130 GLU H H 1 . 1 1 130 130 GLU N N 15 -0.578 0.014 . . . . . . . . . . 50896 1 120 . 1 1 131 131 GLU H H 1 . 1 1 131 131 GLU N N 15 -0.438 0.007 . . . . . . . . . . 50896 1 121 . 1 1 132 132 GLY H H 1 . 1 1 132 132 GLY N N 15 -0.686 0.016 . . . . . . . . . . 50896 1 122 . 1 1 133 133 TYR H H 1 . 1 1 133 133 TYR N N 15 -0.149 0.007 . . . . . . . . . . 50896 1 123 . 1 1 134 134 GLN H H 1 . 1 1 134 134 GLN N N 15 -0.685 0.014 . . . . . . . . . . 50896 1 124 . 1 1 135 135 ASP H H 1 . 1 1 135 135 ASP N N 15 -0.396 0.007 . . . . . . . . . . 50896 1 125 . 1 1 136 136 TYR H H 1 . 1 1 136 136 TYR N N 15 -0.372 0.009 . . . . . . . . . . 50896 1 126 . 1 1 137 137 GLU H H 1 . 1 1 137 137 GLU N N 15 -0.931 0.014 . . . . . . . . . . 50896 1 127 . 1 1 139 139 GLU H H 1 . 1 1 139 139 GLU N N 15 -0.805 0.009 . . . . . . . . . . 50896 1 128 . 1 1 140 140 ALA H H 1 . 1 1 140 140 ALA N N 15 -1.522 0.019 . . . . . . . . . . 50896 1 stop_ save_