data_50891 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50891 _Entry.Title ; NMR backbone chemical shift assignments of the mitochondrial membrane protein MPV17 labeled with MMTS in DPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-04-14 _Entry.Accession_date 2021-04-14 _Entry.Last_release_date 2021-04-14 _Entry.Original_release_date 2021-04-14 _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 Laura Sperl . E. . . 50891 2 Franz Hagn . X. . 0000-0002-1315-459X 50891 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50891 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 338 50891 '15N chemical shifts' 128 50891 '1H chemical shifts' 127 50891 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 . . 2021-06-25 . original BMRB . 50891 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50889 'mitochondrial membrane protein MPV17' 50891 BMRB 50890 'mitochondrial membrane protein MPV17 without cysteine residues' 50891 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50891 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34116124 _Citation.DOI 10.1016/j.jmb.2021.167098 _Citation.Full_citation . _Citation.Title ; NMR Structural and Biophysical Analysis of the Disease-Linked Inner Mitochondrial Membrane Protein MPV17. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 433 _Citation.Journal_issue 15 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1089-8638 _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 167098 _Citation.Page_last 167098 _Citation.Year 2021 _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 Laura Sperl . E. . . 50891 1 2 Franz Hagn . X. . . 50891 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50891 _Assembly.ID 1 _Assembly.Name MPV17wt-met _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 MPV17wt-met 1 $entity_1 . . yes native no no . . . 50891 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50891 _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 ; MALWRAYQRALAAHPWKVQV LTAGSLMGLGDIISQQLVER RGLQEHQRGRTLTMVSLGCG FVGPVVGGWYKVLDRFIPGT TKVDALKKMLLDQGGFAPCF LGCFLPLVGALNGLSAQDNW AKLQRDYPDALITNYYLWPA VQLANFYLVPLHYRLAVVQC VAVIWNSYLSWKAHRL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 176 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; All cysteine residues modified with the methylating reagent methyl-methanethiosulfonate (MMTS). The modification yields a Cys-S-S-CH3 residue. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 50891 1 2 . ALA . 50891 1 3 . LEU . 50891 1 4 . TRP . 50891 1 5 . ARG . 50891 1 6 . ALA . 50891 1 7 . TYR . 50891 1 8 . GLN . 50891 1 9 . ARG . 50891 1 10 . ALA . 50891 1 11 . LEU . 50891 1 12 . ALA . 50891 1 13 . ALA . 50891 1 14 . HIS . 50891 1 15 . PRO . 50891 1 16 . TRP . 50891 1 17 . LYS . 50891 1 18 . VAL . 50891 1 19 . GLN . 50891 1 20 . VAL . 50891 1 21 . LEU . 50891 1 22 . THR . 50891 1 23 . ALA . 50891 1 24 . GLY . 50891 1 25 . SER . 50891 1 26 . LEU . 50891 1 27 . MET . 50891 1 28 . GLY . 50891 1 29 . LEU . 50891 1 30 . GLY . 50891 1 31 . ASP . 50891 1 32 . ILE . 50891 1 33 . ILE . 50891 1 34 . SER . 50891 1 35 . GLN . 50891 1 36 . GLN . 50891 1 37 . LEU . 50891 1 38 . VAL . 50891 1 39 . GLU . 50891 1 40 . ARG . 50891 1 41 . ARG . 50891 1 42 . GLY . 50891 1 43 . LEU . 50891 1 44 . GLN . 50891 1 45 . GLU . 50891 1 46 . HIS . 50891 1 47 . GLN . 50891 1 48 . ARG . 50891 1 49 . GLY . 50891 1 50 . ARG . 50891 1 51 . THR . 50891 1 52 . LEU . 50891 1 53 . THR . 50891 1 54 . MET . 50891 1 55 . VAL . 50891 1 56 . SER . 50891 1 57 . LEU . 50891 1 58 . GLY . 50891 1 59 . CYS . 50891 1 60 . GLY . 50891 1 61 . PHE . 50891 1 62 . VAL . 50891 1 63 . GLY . 50891 1 64 . PRO . 50891 1 65 . VAL . 50891 1 66 . VAL . 50891 1 67 . GLY . 50891 1 68 . GLY . 50891 1 69 . TRP . 50891 1 70 . TYR . 50891 1 71 . LYS . 50891 1 72 . VAL . 50891 1 73 . LEU . 50891 1 74 . ASP . 50891 1 75 . ARG . 50891 1 76 . PHE . 50891 1 77 . ILE . 50891 1 78 . PRO . 50891 1 79 . GLY . 50891 1 80 . THR . 50891 1 81 . THR . 50891 1 82 . LYS . 50891 1 83 . VAL . 50891 1 84 . ASP . 50891 1 85 . ALA . 50891 1 86 . LEU . 50891 1 87 . LYS . 50891 1 88 . LYS . 50891 1 89 . MET . 50891 1 90 . LEU . 50891 1 91 . LEU . 50891 1 92 . ASP . 50891 1 93 . GLN . 50891 1 94 . GLY . 50891 1 95 . GLY . 50891 1 96 . PHE . 50891 1 97 . ALA . 50891 1 98 . PRO . 50891 1 99 . CYS . 50891 1 100 . PHE . 50891 1 101 . LEU . 50891 1 102 . GLY . 50891 1 103 . CYS . 50891 1 104 . PHE . 50891 1 105 . LEU . 50891 1 106 . PRO . 50891 1 107 . LEU . 50891 1 108 . VAL . 50891 1 109 . GLY . 50891 1 110 . ALA . 50891 1 111 . LEU . 50891 1 112 . ASN . 50891 1 113 . GLY . 50891 1 114 . LEU . 50891 1 115 . SER . 50891 1 116 . ALA . 50891 1 117 . GLN . 50891 1 118 . ASP . 50891 1 119 . ASN . 50891 1 120 . TRP . 50891 1 121 . ALA . 50891 1 122 . LYS . 50891 1 123 . LEU . 50891 1 124 . GLN . 50891 1 125 . ARG . 50891 1 126 . ASP . 50891 1 127 . TYR . 50891 1 128 . PRO . 50891 1 129 . ASP . 50891 1 130 . ALA . 50891 1 131 . LEU . 50891 1 132 . ILE . 50891 1 133 . THR . 50891 1 134 . ASN . 50891 1 135 . TYR . 50891 1 136 . TYR . 50891 1 137 . LEU . 50891 1 138 . TRP . 50891 1 139 . PRO . 50891 1 140 . ALA . 50891 1 141 . VAL . 50891 1 142 . GLN . 50891 1 143 . LEU . 50891 1 144 . ALA . 50891 1 145 . ASN . 50891 1 146 . PHE . 50891 1 147 . TYR . 50891 1 148 . LEU . 50891 1 149 . VAL . 50891 1 150 . PRO . 50891 1 151 . LEU . 50891 1 152 . HIS . 50891 1 153 . TYR . 50891 1 154 . ARG . 50891 1 155 . LEU . 50891 1 156 . ALA . 50891 1 157 . VAL . 50891 1 158 . VAL . 50891 1 159 . GLN . 50891 1 160 . CYS . 50891 1 161 . VAL . 50891 1 162 . ALA . 50891 1 163 . VAL . 50891 1 164 . ILE . 50891 1 165 . TRP . 50891 1 166 . ASN . 50891 1 167 . SER . 50891 1 168 . TYR . 50891 1 169 . LEU . 50891 1 170 . SER . 50891 1 171 . TRP . 50891 1 172 . LYS . 50891 1 173 . ALA . 50891 1 174 . HIS . 50891 1 175 . ARG . 50891 1 176 . LEU . 50891 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 50891 1 . ALA 2 2 50891 1 . LEU 3 3 50891 1 . TRP 4 4 50891 1 . ARG 5 5 50891 1 . ALA 6 6 50891 1 . TYR 7 7 50891 1 . GLN 8 8 50891 1 . ARG 9 9 50891 1 . ALA 10 10 50891 1 . LEU 11 11 50891 1 . ALA 12 12 50891 1 . ALA 13 13 50891 1 . HIS 14 14 50891 1 . PRO 15 15 50891 1 . TRP 16 16 50891 1 . LYS 17 17 50891 1 . VAL 18 18 50891 1 . GLN 19 19 50891 1 . VAL 20 20 50891 1 . LEU 21 21 50891 1 . THR 22 22 50891 1 . ALA 23 23 50891 1 . GLY 24 24 50891 1 . SER 25 25 50891 1 . LEU 26 26 50891 1 . MET 27 27 50891 1 . GLY 28 28 50891 1 . LEU 29 29 50891 1 . GLY 30 30 50891 1 . ASP 31 31 50891 1 . ILE 32 32 50891 1 . ILE 33 33 50891 1 . SER 34 34 50891 1 . GLN 35 35 50891 1 . GLN 36 36 50891 1 . LEU 37 37 50891 1 . VAL 38 38 50891 1 . GLU 39 39 50891 1 . ARG 40 40 50891 1 . ARG 41 41 50891 1 . GLY 42 42 50891 1 . LEU 43 43 50891 1 . GLN 44 44 50891 1 . GLU 45 45 50891 1 . HIS 46 46 50891 1 . GLN 47 47 50891 1 . ARG 48 48 50891 1 . GLY 49 49 50891 1 . ARG 50 50 50891 1 . THR 51 51 50891 1 . LEU 52 52 50891 1 . THR 53 53 50891 1 . MET 54 54 50891 1 . VAL 55 55 50891 1 . SER 56 56 50891 1 . LEU 57 57 50891 1 . GLY 58 58 50891 1 . CYS 59 59 50891 1 . GLY 60 60 50891 1 . PHE 61 61 50891 1 . VAL 62 62 50891 1 . GLY 63 63 50891 1 . PRO 64 64 50891 1 . VAL 65 65 50891 1 . VAL 66 66 50891 1 . GLY 67 67 50891 1 . GLY 68 68 50891 1 . TRP 69 69 50891 1 . TYR 70 70 50891 1 . LYS 71 71 50891 1 . VAL 72 72 50891 1 . LEU 73 73 50891 1 . ASP 74 74 50891 1 . ARG 75 75 50891 1 . PHE 76 76 50891 1 . ILE 77 77 50891 1 . PRO 78 78 50891 1 . GLY 79 79 50891 1 . THR 80 80 50891 1 . THR 81 81 50891 1 . LYS 82 82 50891 1 . VAL 83 83 50891 1 . ASP 84 84 50891 1 . ALA 85 85 50891 1 . LEU 86 86 50891 1 . LYS 87 87 50891 1 . LYS 88 88 50891 1 . MET 89 89 50891 1 . LEU 90 90 50891 1 . LEU 91 91 50891 1 . ASP 92 92 50891 1 . GLN 93 93 50891 1 . GLY 94 94 50891 1 . GLY 95 95 50891 1 . PHE 96 96 50891 1 . ALA 97 97 50891 1 . PRO 98 98 50891 1 . CYS 99 99 50891 1 . PHE 100 100 50891 1 . LEU 101 101 50891 1 . GLY 102 102 50891 1 . CYS 103 103 50891 1 . PHE 104 104 50891 1 . LEU 105 105 50891 1 . PRO 106 106 50891 1 . LEU 107 107 50891 1 . VAL 108 108 50891 1 . GLY 109 109 50891 1 . ALA 110 110 50891 1 . LEU 111 111 50891 1 . ASN 112 112 50891 1 . GLY 113 113 50891 1 . LEU 114 114 50891 1 . SER 115 115 50891 1 . ALA 116 116 50891 1 . GLN 117 117 50891 1 . ASP 118 118 50891 1 . ASN 119 119 50891 1 . TRP 120 120 50891 1 . ALA 121 121 50891 1 . LYS 122 122 50891 1 . LEU 123 123 50891 1 . GLN 124 124 50891 1 . ARG 125 125 50891 1 . ASP 126 126 50891 1 . TYR 127 127 50891 1 . PRO 128 128 50891 1 . ASP 129 129 50891 1 . ALA 130 130 50891 1 . LEU 131 131 50891 1 . ILE 132 132 50891 1 . THR 133 133 50891 1 . ASN 134 134 50891 1 . TYR 135 135 50891 1 . TYR 136 136 50891 1 . LEU 137 137 50891 1 . TRP 138 138 50891 1 . PRO 139 139 50891 1 . ALA 140 140 50891 1 . VAL 141 141 50891 1 . GLN 142 142 50891 1 . LEU 143 143 50891 1 . ALA 144 144 50891 1 . ASN 145 145 50891 1 . PHE 146 146 50891 1 . TYR 147 147 50891 1 . LEU 148 148 50891 1 . VAL 149 149 50891 1 . PRO 150 150 50891 1 . LEU 151 151 50891 1 . HIS 152 152 50891 1 . TYR 153 153 50891 1 . ARG 154 154 50891 1 . LEU 155 155 50891 1 . ALA 156 156 50891 1 . VAL 157 157 50891 1 . VAL 158 158 50891 1 . GLN 159 159 50891 1 . CYS 160 160 50891 1 . VAL 161 161 50891 1 . ALA 162 162 50891 1 . VAL 163 163 50891 1 . ILE 164 164 50891 1 . TRP 165 165 50891 1 . ASN 166 166 50891 1 . SER 167 167 50891 1 . TYR 168 168 50891 1 . LEU 169 169 50891 1 . SER 170 170 50891 1 . TRP 171 171 50891 1 . LYS 172 172 50891 1 . ALA 173 173 50891 1 . HIS 174 174 50891 1 . ARG 175 175 50891 1 . LEU 176 176 50891 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 50891 _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 . . . . . . . . . . . . . 50891 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 50891 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . plasmid . . pET15b-GB1 . . . 50891 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50891 _Sample.ID 1 _Sample.Name MPV17-MMTS _Sample.Type solution _Sample.Sub_type . _Sample.Details ; MPV17wt labeled at cysteine positions with the methylating agent MMTS resulting in the modification of all four cysteine residues in the protein. ; _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 MPV17wt-MMTS '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 430 . . uM . . . . 50891 1 2 NaPi 'natural abundance' . . . . . . 20 . . mM . . . . 50891 1 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 50891 1 4 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 50891 1 5 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 50891 1 6 DPC 'natural abundance' . . . . . . 300 . . mM . . . . 50891 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 50891 _Sample_condition_list.ID 1 _Sample_condition_list.Name ambient _Sample_condition_list.Details '20 mM NaPi pH7.0, 50 mM NaCl, 0.5 mM EDTA, 300mM DPC' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 50891 1 pH 7.0 . pH 50891 1 pressure 1 . atm 50891 1 temperature 310 . K 50891 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50891 _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 . 50891 1 processing . 50891 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50891 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50891 2 'data analysis' . 50891 2 'peak picking' . 50891 2 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 50891 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Avance 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 50891 _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 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50891 1 2 '2D 1H-15N TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50891 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50891 1 4 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50891 1 5 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50891 1 6 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50891 1 7 '3D 15N-separated NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50891 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 50891 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 50891 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50891 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50891 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 50891 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name MPV17wt-met.str _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 '1D 1H' . . . 50891 1 2 '2D 1H-15N TROSY' . . . 50891 1 3 '3D HNCO' . . . 50891 1 4 '3D HNCA' . . . 50891 1 5 '3D HN(CO)CA' . . . 50891 1 6 '3D HNCACB' . . . 50891 1 7 '3D 15N-separated NOESY' . . . 50891 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50891 1 2 $software_2 . . 50891 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 1 1 MET C C 13 176.31 0.05 . 1 . . . . . 1 M C . 50891 1 2 . 1 . 1 1 1 MET CA C 13 54.925 0.05 . 1 . . . . . 1 M CA . 50891 1 3 . 1 . 1 2 2 ALA H H 1 8.05 0.02 . 1 . . . . . 2 A H . 50891 1 4 . 1 . 1 2 2 ALA CA C 13 52.898 0.05 . 1 . . . . . 2 A CA . 50891 1 5 . 1 . 1 2 2 ALA CB C 13 19.093 0.05 . 1 . . . . . 2 A CB . 50891 1 6 . 1 . 1 2 2 ALA N N 15 124.656 0.05 . 1 . . . . . 2 A N . 50891 1 7 . 1 . 1 3 3 LEU H H 1 8.076 0.02 . 1 . . . . . 3 L H . 50891 1 8 . 1 . 1 3 3 LEU CA C 13 55.787 0.05 . 1 . . . . . 3 L CA . 50891 1 9 . 1 . 1 3 3 LEU N N 15 121.294 0.05 . 1 . . . . . 3 L N . 50891 1 10 . 1 . 1 4 4 TRP H H 1 8.08 0.02 . 1 . . . . . 4 W H . 50891 1 11 . 1 . 1 4 4 TRP C C 13 176.652 0.05 . 1 . . . . . 4 W C . 50891 1 12 . 1 . 1 4 4 TRP CA C 13 58.118 0.05 . 1 . . . . . 4 W CA . 50891 1 13 . 1 . 1 4 4 TRP N N 15 121.175 0.05 . 1 . . . . . 4 W N . 50891 1 14 . 1 . 1 5 5 ARG H H 1 8.31 0.02 . 1 . . . . . 5 R H . 50891 1 15 . 1 . 1 5 5 ARG C C 13 177.6 0.05 . 1 . . . . . 5 R C . 50891 1 16 . 1 . 1 5 5 ARG CA C 13 57.268 0.05 . 1 . . . . . 5 R CA . 50891 1 17 . 1 . 1 5 5 ARG CB C 13 30.549 0.05 . 1 . . . . . 5 R CB . 50891 1 18 . 1 . 1 5 5 ARG N N 15 119.622 0.05 . 1 . . . . . 5 R N . 50891 1 19 . 1 . 1 6 6 ALA H H 1 7.912 0.02 . 1 . . . . . 6 A H . 50891 1 20 . 1 . 1 6 6 ALA C C 13 178.142 0.05 . 1 . . . . . 6 A C . 50891 1 21 . 1 . 1 6 6 ALA CA C 13 53.124 0.05 . 1 . . . . . 6 A CA . 50891 1 22 . 1 . 1 6 6 ALA CB C 13 18.81 0.05 . 1 . . . . . 6 A CB . 50891 1 23 . 1 . 1 6 6 ALA N N 15 123.97 0.05 . 1 . . . . . 6 A N . 50891 1 24 . 1 . 1 7 7 TYR H H 1 8.222 0.02 . 1 . . . . . 7 Y H . 50891 1 25 . 1 . 1 7 7 TYR C C 13 175.309 0.05 . 1 . . . . . 7 Y C . 50891 1 26 . 1 . 1 7 7 TYR CA C 13 58.826 0.05 . 1 . . . . . 7 Y CA . 50891 1 27 . 1 . 1 7 7 TYR CB C 13 38.897 0.05 . 1 . . . . . 7 Y CB . 50891 1 28 . 1 . 1 7 7 TYR N N 15 121.203 0.05 . 1 . . . . . 7 Y N . 50891 1 29 . 1 . 1 8 8 GLN H H 1 8.156 0.02 . 1 . . . . . 8 Q H . 50891 1 30 . 1 . 1 8 8 GLN CA C 13 56.935 0.05 . 1 . . . . . 8 Q CA . 50891 1 31 . 1 . 1 8 8 GLN CB C 13 29.111 0.05 . 1 . . . . . 8 Q CB . 50891 1 32 . 1 . 1 8 8 GLN N N 15 119.389 0.05 . 1 . . . . . 8 Q N . 50891 1 33 . 1 . 1 9 9 ARG H H 1 7.903 0.02 . 1 . . . . . 9 R H . 50891 1 34 . 1 . 1 9 9 ARG C C 13 177.121 0.05 . 1 . . . . . 9 R C . 50891 1 35 . 1 . 1 9 9 ARG CA C 13 56.631 0.05 . 1 . . . . . 9 R CA . 50891 1 36 . 1 . 1 9 9 ARG CB C 13 30.64 0.05 . 1 . . . . . 9 R CB . 50891 1 37 . 1 . 1 9 9 ARG N N 15 120.451 0.05 . 1 . . . . . 9 R N . 50891 1 38 . 1 . 1 10 10 ALA H H 1 7.951 0.02 . 1 . . . . . 10 A H . 50891 1 39 . 1 . 1 10 10 ALA C C 13 177.704 0.05 . 1 . . . . . 10 A C . 50891 1 40 . 1 . 1 10 10 ALA CA C 13 52.609 0.05 . 1 . . . . . 10 A CA . 50891 1 41 . 1 . 1 10 10 ALA CB C 13 19.276 0.05 . 1 . . . . . 10 A CB . 50891 1 42 . 1 . 1 10 10 ALA N N 15 123.752 0.05 . 1 . . . . . 10 A N . 50891 1 43 . 1 . 1 11 11 LEU H H 1 7.918 0.02 . 1 . . . . . 11 L H . 50891 1 44 . 1 . 1 11 11 LEU C C 13 176.737 0.05 . 1 . . . . . 11 L C . 50891 1 45 . 1 . 1 11 11 LEU CA C 13 54.77 0.05 . 1 . . . . . 11 L CA . 50891 1 46 . 1 . 1 11 11 LEU CB C 13 42.738 0.05 . 1 . . . . . 11 L CB . 50891 1 47 . 1 . 1 11 11 LEU N N 15 118.851 0.05 . 1 . . . . . 11 L N . 50891 1 48 . 1 . 1 12 12 ALA H H 1 7.432 0.02 . 1 . . . . . 12 A H . 50891 1 49 . 1 . 1 12 12 ALA C C 13 176.698 0.05 . 1 . . . . . 12 A C . 50891 1 50 . 1 . 1 12 12 ALA CA C 13 51.571 0.05 . 1 . . . . . 12 A CA . 50891 1 51 . 1 . 1 12 12 ALA CB C 13 19.519 0.05 . 1 . . . . . 12 A CB . 50891 1 52 . 1 . 1 12 12 ALA N N 15 120.798 0.05 . 1 . . . . . 12 A N . 50891 1 53 . 1 . 1 13 13 ALA H H 1 7.556 0.02 . 1 . . . . . 13 A H . 50891 1 54 . 1 . 1 13 13 ALA CA C 13 50.338 0.05 . 1 . . . . . 13 A CA . 50891 1 55 . 1 . 1 13 13 ALA CB C 13 20.04 0.05 . 1 . . . . . 13 A CB . 50891 1 56 . 1 . 1 13 13 ALA N N 15 120.795 0.05 . 1 . . . . . 13 A N . 50891 1 57 . 1 . 1 14 14 HIS H H 1 7.675 0.02 . 1 . . . . . 14 H H . 50891 1 58 . 1 . 1 14 14 HIS N N 15 120.392 0.05 . 1 . . . . . 14 H N . 50891 1 59 . 1 . 1 16 16 TRP C C 13 175.458 0.05 . 1 . . . . . 16 W C . 50891 1 60 . 1 . 1 16 16 TRP CA C 13 56.232 0.05 . 1 . . . . . 16 W CA . 50891 1 61 . 1 . 1 17 17 LYS H H 1 8.043 0.02 . 1 . . . . . 17 K H . 50891 1 62 . 1 . 1 17 17 LYS C C 13 175.757 0.05 . 1 . . . . . 17 K C . 50891 1 63 . 1 . 1 17 17 LYS CA C 13 56.334 0.05 . 1 . . . . . 17 K CA . 50891 1 64 . 1 . 1 17 17 LYS N N 15 122.166 0.05 . 1 . . . . . 17 K N . 50891 1 65 . 1 . 1 18 18 VAL H H 1 7.772 0.02 . 1 . . . . . 18 V H . 50891 1 66 . 1 . 1 18 18 VAL CA C 13 62.195 0.05 . 1 . . . . . 18 V CA . 50891 1 67 . 1 . 1 18 18 VAL N N 15 119.371 0.05 . 1 . . . . . 18 V N . 50891 1 68 . 1 . 1 19 19 GLN H H 1 8.206 0.02 . 1 . . . . . 19 Q H . 50891 1 69 . 1 . 1 19 19 GLN CA C 13 55.971 0.05 . 1 . . . . . 19 Q CA . 50891 1 70 . 1 . 1 19 19 GLN N N 15 123.171 0.05 . 1 . . . . . 19 Q N . 50891 1 71 . 1 . 1 20 20 VAL H H 1 8.018 0.02 . 1 . . . . . 20 V H . 50891 1 72 . 1 . 1 20 20 VAL C C 13 175.077 0.05 . 1 . . . . . 20 V C . 50891 1 73 . 1 . 1 20 20 VAL CA C 13 62.514 0.05 . 1 . . . . . 20 V CA . 50891 1 74 . 1 . 1 20 20 VAL N N 15 119.964 0.05 . 1 . . . . . 20 V N . 50891 1 75 . 1 . 1 21 21 LEU H H 1 7.929 0.02 . 1 . . . . . 21 L H . 50891 1 76 . 1 . 1 21 21 LEU C C 13 176.144 0.05 . 1 . . . . . 21 L C . 50891 1 77 . 1 . 1 21 21 LEU CA C 13 54.154 0.05 . 1 . . . . . 21 L CA . 50891 1 78 . 1 . 1 21 21 LEU N N 15 122.025 0.05 . 1 . . . . . 21 L N . 50891 1 79 . 1 . 1 22 22 THR H H 1 7.928 0.02 . 1 . . . . . 22 T H . 50891 1 80 . 1 . 1 22 22 THR C C 13 173.889 0.05 . 1 . . . . . 22 T C . 50891 1 81 . 1 . 1 22 22 THR CA C 13 60.714 0.05 . 1 . . . . . 22 T CA . 50891 1 82 . 1 . 1 22 22 THR N N 15 114.07 0.05 . 1 . . . . . 22 T N . 50891 1 83 . 1 . 1 23 23 ALA H H 1 8.372 0.02 . 1 . . . . . 23 A H . 50891 1 84 . 1 . 1 23 23 ALA CA C 13 52.36 0.05 . 1 . . . . . 23 A CA . 50891 1 85 . 1 . 1 23 23 ALA N N 15 126.409 0.05 . 1 . . . . . 23 A N . 50891 1 86 . 1 . 1 24 24 GLY C C 13 173.907 0.05 . 1 . . . . . 24 G C . 50891 1 87 . 1 . 1 24 24 GLY CA C 13 44.524 0.05 . 1 . . . . . 24 G CA . 50891 1 88 . 1 . 1 25 25 SER H H 1 8.029 0.02 . 1 . . . . . 25 S H . 50891 1 89 . 1 . 1 25 25 SER C C 13 174.353 0.05 . 1 . . . . . 25 S C . 50891 1 90 . 1 . 1 25 25 SER CA C 13 59.504 0.05 . 1 . . . . . 25 S CA . 50891 1 91 . 1 . 1 25 25 SER N N 15 118.532 0.05 . 1 . . . . . 25 S N . 50891 1 92 . 1 . 1 26 26 LEU H H 1 8.256 0.02 . 1 . . . . . 26 L H . 50891 1 93 . 1 . 1 26 26 LEU CA C 13 54.688 0.05 . 1 . . . . . 26 L CA . 50891 1 94 . 1 . 1 26 26 LEU CB C 13 42.327 0.05 . 1 . . . . . 26 L CB . 50891 1 95 . 1 . 1 26 26 LEU N N 15 123.845 0.05 . 1 . . . . . 26 L N . 50891 1 96 . 1 . 1 27 27 MET H H 1 8.014 0.02 . 1 . . . . . 27 M H . 50891 1 97 . 1 . 1 27 27 MET C C 13 175.917 0.05 . 1 . . . . . 27 M C . 50891 1 98 . 1 . 1 27 27 MET CA C 13 55.262 0.05 . 1 . . . . . 27 M CA . 50891 1 99 . 1 . 1 27 27 MET CB C 13 33.14 0.05 . 1 . . . . . 27 M CB . 50891 1 100 . 1 . 1 27 27 MET N N 15 118.575 0.05 . 1 . . . . . 27 M N . 50891 1 101 . 1 . 1 28 28 GLY H H 1 8.189 0.02 . 1 . . . . . 28 G H . 50891 1 102 . 1 . 1 28 28 GLY C C 13 174.638 0.05 . 1 . . . . . 28 G C . 50891 1 103 . 1 . 1 28 28 GLY CA C 13 44.209 0.05 . 1 . . . . . 28 G CA . 50891 1 104 . 1 . 1 28 28 GLY N N 15 109.444 0.05 . 1 . . . . . 28 G N . 50891 1 105 . 1 . 1 29 29 LEU H H 1 8.044 0.02 . 1 . . . . . 29 L H . 50891 1 106 . 1 . 1 29 29 LEU C C 13 177.055 0.05 . 1 . . . . . 29 L C . 50891 1 107 . 1 . 1 29 29 LEU CA C 13 55.204 0.05 . 1 . . . . . 29 L CA . 50891 1 108 . 1 . 1 29 29 LEU CB C 13 42.582 0.05 . 1 . . . . . 29 L CB . 50891 1 109 . 1 . 1 29 29 LEU N N 15 122.905 0.05 . 1 . . . . . 29 L N . 50891 1 110 . 1 . 1 30 30 GLY H H 1 8.571 0.02 . 1 . . . . . 30 G H . 50891 1 111 . 1 . 1 30 30 GLY C C 13 174.09 0.05 . 1 . . . . . 30 G C . 50891 1 112 . 1 . 1 30 30 GLY CA C 13 45.542 0.05 . 1 . . . . . 30 G CA . 50891 1 113 . 1 . 1 30 30 GLY N N 15 108.326 0.05 . 1 . . . . . 30 G N . 50891 1 114 . 1 . 1 31 31 ASP H H 1 7.941 0.02 . 1 . . . . . 31 D H . 50891 1 115 . 1 . 1 31 31 ASP C C 13 176.815 0.05 . 1 . . . . . 31 D C . 50891 1 116 . 1 . 1 31 31 ASP CA C 13 55.15 0.05 . 1 . . . . . 31 D CA . 50891 1 117 . 1 . 1 31 31 ASP CB C 13 41.877 0.05 . 1 . . . . . 31 D CB . 50891 1 118 . 1 . 1 31 31 ASP N N 15 123.54 0.05 . 1 . . . . . 31 D N . 50891 1 119 . 1 . 1 32 32 ILE H H 1 7.632 0.02 . 1 . . . . . 32 I H . 50891 1 120 . 1 . 1 32 32 ILE C C 13 176.757 0.05 . 1 . . . . . 32 I C . 50891 1 121 . 1 . 1 32 32 ILE CA C 13 62.336 0.05 . 1 . . . . . 32 I CA . 50891 1 122 . 1 . 1 32 32 ILE CB C 13 38.87 0.05 . 1 . . . . . 32 I CB . 50891 1 123 . 1 . 1 32 32 ILE N N 15 121.547 0.05 . 1 . . . . . 32 I N . 50891 1 124 . 1 . 1 33 33 ILE H H 1 8.121 0.02 . 1 . . . . . 33 I H . 50891 1 125 . 1 . 1 33 33 ILE C C 13 176.035 0.05 . 1 . . . . . 33 I C . 50891 1 126 . 1 . 1 33 33 ILE CA C 13 62.842 0.05 . 1 . . . . . 33 I CA . 50891 1 127 . 1 . 1 33 33 ILE CB C 13 38.347 0.05 . 1 . . . . . 33 I CB . 50891 1 128 . 1 . 1 33 33 ILE N N 15 121.041 0.05 . 1 . . . . . 33 I N . 50891 1 129 . 1 . 1 34 34 SER H H 1 8.217 0.02 . 1 . . . . . 34 S H . 50891 1 130 . 1 . 1 34 34 SER C C 13 174.955 0.05 . 1 . . . . . 34 S C . 50891 1 131 . 1 . 1 34 34 SER CA C 13 60.114 0.05 . 1 . . . . . 34 S CA . 50891 1 132 . 1 . 1 34 34 SER CB C 13 64.073 0.05 . 1 . . . . . 34 S CB . 50891 1 133 . 1 . 1 34 34 SER N N 15 116.445 0.05 . 1 . . . . . 34 S N . 50891 1 134 . 1 . 1 35 35 GLN H H 1 8.006 0.02 . 1 . . . . . 35 Q H . 50891 1 135 . 1 . 1 35 35 GLN C C 13 176.633 0.05 . 1 . . . . . 35 Q C . 50891 1 136 . 1 . 1 35 35 GLN CA C 13 56.342 0.05 . 1 . . . . . 35 Q CA . 50891 1 137 . 1 . 1 35 35 GLN CB C 13 29.335 0.05 . 1 . . . . . 35 Q CB . 50891 1 138 . 1 . 1 35 35 GLN N N 15 121.104 0.05 . 1 . . . . . 35 Q N . 50891 1 139 . 1 . 1 36 36 GLN H H 1 7.97 0.02 . 1 . . . . . 36 Q H . 50891 1 140 . 1 . 1 36 36 GLN C C 13 176.094 0.05 . 1 . . . . . 36 Q C . 50891 1 141 . 1 . 1 36 36 GLN CA C 13 55.181 0.05 . 1 . . . . . 36 Q CA . 50891 1 142 . 1 . 1 36 36 GLN CB C 13 29.222 0.05 . 1 . . . . . 36 Q CB . 50891 1 143 . 1 . 1 36 36 GLN N N 15 118.345 0.05 . 1 . . . . . 36 Q N . 50891 1 144 . 1 . 1 37 37 LEU H H 1 7.934 0.02 . 1 . . . . . 37 L H . 50891 1 145 . 1 . 1 37 37 LEU C C 13 176.424 0.05 . 1 . . . . . 37 L C . 50891 1 146 . 1 . 1 37 37 LEU CA C 13 54.7 0.05 . 1 . . . . . 37 L CA . 50891 1 147 . 1 . 1 37 37 LEU CB C 13 42.769 0.05 . 1 . . . . . 37 L CB . 50891 1 148 . 1 . 1 37 37 LEU N N 15 120.206 0.05 . 1 . . . . . 37 L N . 50891 1 149 . 1 . 1 38 38 VAL H H 1 7.672 0.02 . 1 . . . . . 38 V H . 50891 1 150 . 1 . 1 38 38 VAL C C 13 175.853 0.05 . 1 . . . . . 38 V C . 50891 1 151 . 1 . 1 38 38 VAL CA C 13 62.325 0.05 . 1 . . . . . 38 V CA . 50891 1 152 . 1 . 1 38 38 VAL CB C 13 33.097 0.05 . 1 . . . . . 38 V CB . 50891 1 153 . 1 . 1 38 38 VAL N N 15 119.405 0.05 . 1 . . . . . 38 V N . 50891 1 154 . 1 . 1 39 39 GLU H H 1 8.111 0.02 . 1 . . . . . 39 E H . 50891 1 155 . 1 . 1 39 39 GLU CA C 13 55.751 0.05 . 1 . . . . . 39 E CA . 50891 1 156 . 1 . 1 39 39 GLU CB C 13 30.772 0.05 . 1 . . . . . 39 E CB . 50891 1 157 . 1 . 1 39 39 GLU N N 15 122.91 0.05 . 1 . . . . . 39 E N . 50891 1 158 . 1 . 1 42 42 GLY C C 13 172.946 0.05 . 1 . . . . . 42 G C . 50891 1 159 . 1 . 1 42 42 GLY CA C 13 43.615 0.05 . 1 . . . . . 42 G CA . 50891 1 160 . 1 . 1 43 43 LEU H H 1 7.995 0.02 . 1 . . . . . 43 L H . 50891 1 161 . 1 . 1 43 43 LEU C C 13 176.212 0.05 . 1 . . . . . 43 L C . 50891 1 162 . 1 . 1 43 43 LEU CA C 13 53.549 0.05 . 1 . . . . . 43 L CA . 50891 1 163 . 1 . 1 43 43 LEU CB C 13 42.852 0.05 . 1 . . . . . 43 L CB . 50891 1 164 . 1 . 1 43 43 LEU N N 15 122.888 0.05 . 1 . . . . . 43 L N . 50891 1 165 . 1 . 1 44 44 GLN H H 1 8.303 0.02 . 1 . . . . . 44 Q H . 50891 1 166 . 1 . 1 44 44 GLN CA C 13 54.291 0.05 . 1 . . . . . 44 Q CA . 50891 1 167 . 1 . 1 44 44 GLN CB C 13 30.14 0.05 . 1 . . . . . 44 Q CB . 50891 1 168 . 1 . 1 44 44 GLN N N 15 121.793 0.05 . 1 . . . . . 44 Q N . 50891 1 169 . 1 . 1 48 48 ARG C C 13 173.951 0.05 . 1 . . . . . 48 R C . 50891 1 170 . 1 . 1 48 48 ARG CA C 13 59.866 0.05 . 1 . . . . . 48 R CA . 50891 1 171 . 1 . 1 49 49 GLY H H 1 7.884 0.02 . 1 . . . . . 49 G H . 50891 1 172 . 1 . 1 49 49 GLY CA C 13 41.853 0.05 . 1 . . . . . 49 G CA . 50891 1 173 . 1 . 1 49 49 GLY N N 15 111.12 0.05 . 1 . . . . . 49 G N . 50891 1 174 . 1 . 1 51 51 THR C C 13 173.785 0.05 . 1 . . . . . 51 T C . 50891 1 175 . 1 . 1 51 51 THR CA C 13 62.639 0.05 . 1 . . . . . 51 T CA . 50891 1 176 . 1 . 1 52 52 LEU H H 1 8.414 0.02 . 1 . . . . . 52 L H . 50891 1 177 . 1 . 1 52 52 LEU C C 13 176.504 0.05 . 1 . . . . . 52 L C . 50891 1 178 . 1 . 1 52 52 LEU CA C 13 54.578 0.05 . 1 . . . . . 52 L CA . 50891 1 179 . 1 . 1 52 52 LEU CB C 13 41.884 0.05 . 1 . . . . . 52 L CB . 50891 1 180 . 1 . 1 52 52 LEU N N 15 124.544 0.05 . 1 . . . . . 52 L N . 50891 1 181 . 1 . 1 53 53 THR H H 1 7.948 0.02 . 1 . . . . . 53 T H . 50891 1 182 . 1 . 1 53 53 THR C C 13 174.064 0.05 . 1 . . . . . 53 T C . 50891 1 183 . 1 . 1 53 53 THR CA C 13 62.022 0.05 . 1 . . . . . 53 T CA . 50891 1 184 . 1 . 1 53 53 THR N N 15 116.851 0.05 . 1 . . . . . 53 T N . 50891 1 185 . 1 . 1 54 54 MET H H 1 8.342 0.02 . 1 . . . . . 54 M H . 50891 1 186 . 1 . 1 54 54 MET CA C 13 55.978 0.05 . 1 . . . . . 54 M CA . 50891 1 187 . 1 . 1 54 54 MET N N 15 122.596 0.05 . 1 . . . . . 54 M N . 50891 1 188 . 1 . 1 55 55 VAL H H 1 8.02 0.02 . 1 . . . . . 55 V H . 50891 1 189 . 1 . 1 55 55 VAL C C 13 175.534 0.05 . 1 . . . . . 55 V C . 50891 1 190 . 1 . 1 55 55 VAL CA C 13 63.045 0.05 . 1 . . . . . 55 V CA . 50891 1 191 . 1 . 1 55 55 VAL N N 15 119.973 0.05 . 1 . . . . . 55 V N . 50891 1 192 . 1 . 1 56 56 SER H H 1 8.043 0.02 . 1 . . . . . 56 S H . 50891 1 193 . 1 . 1 56 56 SER C C 13 174.649 0.05 . 1 . . . . . 56 S C . 50891 1 194 . 1 . 1 56 56 SER CA C 13 59.65 0.05 . 1 . . . . . 56 S CA . 50891 1 195 . 1 . 1 56 56 SER N N 15 117.889 0.05 . 1 . . . . . 56 S N . 50891 1 196 . 1 . 1 57 57 LEU H H 1 8.013 0.02 . 1 . . . . . 57 L H . 50891 1 197 . 1 . 1 57 57 LEU C C 13 177.172 0.05 . 1 . . . . . 57 L C . 50891 1 198 . 1 . 1 57 57 LEU CA C 13 54.612 0.05 . 1 . . . . . 57 L CA . 50891 1 199 . 1 . 1 57 57 LEU CB C 13 43.058 0.05 . 1 . . . . . 57 L CB . 50891 1 200 . 1 . 1 57 57 LEU N N 15 123.949 0.05 . 1 . . . . . 57 L N . 50891 1 201 . 1 . 1 58 58 GLY H H 1 8.293 0.02 . 1 . . . . . 58 G H . 50891 1 202 . 1 . 1 58 58 GLY C C 13 173.494 0.05 . 1 . . . . . 58 G C . 50891 1 203 . 1 . 1 58 58 GLY CA C 13 44.593 0.05 . 1 . . . . . 58 G CA . 50891 1 204 . 1 . 1 58 58 GLY N N 15 108.361 0.05 . 1 . . . . . 58 G N . 50891 1 205 . 1 . 1 59 59 CYS H H 1 8.517 0.02 . 1 . . . . . 59 C H . 50891 1 206 . 1 . 1 59 59 CYS CA C 13 55.096 0.05 . 1 . . . . . 59 C CA . 50891 1 207 . 1 . 1 59 59 CYS N N 15 119.739 0.05 . 1 . . . . . 59 C N . 50891 1 208 . 1 . 1 60 60 GLY C C 13 173.111 0.05 . 1 . . . . . 60 G C . 50891 1 209 . 1 . 1 60 60 GLY CA C 13 44.439 0.05 . 1 . . . . . 60 G CA . 50891 1 210 . 1 . 1 61 61 PHE H H 1 7.799 0.02 . 1 . . . . . 61 F H . 50891 1 211 . 1 . 1 61 61 PHE C C 13 174.289 0.05 . 1 . . . . . 61 F C . 50891 1 212 . 1 . 1 61 61 PHE CA C 13 56.757 0.05 . 1 . . . . . 61 F CA . 50891 1 213 . 1 . 1 61 61 PHE CB C 13 40.59 0.05 . 1 . . . . . 61 F CB . 50891 1 214 . 1 . 1 61 61 PHE N N 15 120.303 0.05 . 1 . . . . . 61 F N . 50891 1 215 . 1 . 1 62 62 VAL H H 1 7.708 0.02 . 1 . . . . . 62 V H . 50891 1 216 . 1 . 1 62 62 VAL C C 13 175.012 0.05 . 1 . . . . . 62 V C . 50891 1 217 . 1 . 1 62 62 VAL CA C 13 61.645 0.05 . 1 . . . . . 62 V CA . 50891 1 218 . 1 . 1 62 62 VAL CB C 13 33.23 0.05 . 1 . . . . . 62 V CB . 50891 1 219 . 1 . 1 62 62 VAL N N 15 118.044 0.05 . 1 . . . . . 62 V N . 50891 1 220 . 1 . 1 63 63 GLY H H 1 8.11 0.02 . 1 . . . . . 63 G H . 50891 1 221 . 1 . 1 63 63 GLY CA C 13 45.005 0.05 . 1 . . . . . 63 G CA . 50891 1 222 . 1 . 1 63 63 GLY N N 15 110.605 0.05 . 1 . . . . . 63 G N . 50891 1 223 . 1 . 1 64 64 PRO C C 13 176.812 0.05 . 1 . . . . . 64 P C . 50891 1 224 . 1 . 1 64 64 PRO CA C 13 62.334 0.05 . 1 . . . . . 64 P CA . 50891 1 225 . 1 . 1 65 65 VAL H H 1 7.615 0.02 . 1 . . . . . 65 V H . 50891 1 226 . 1 . 1 65 65 VAL CA C 13 62.195 0.05 . 1 . . . . . 65 V CA . 50891 1 227 . 1 . 1 65 65 VAL CB C 13 32.763 0.05 . 1 . . . . . 65 V CB . 50891 1 228 . 1 . 1 65 65 VAL N N 15 119.089 0.05 . 1 . . . . . 65 V N . 50891 1 229 . 1 . 1 66 66 VAL H H 1 7.875 0.02 . 1 . . . . . 66 V H . 50891 1 230 . 1 . 1 66 66 VAL CA C 13 61.907 0.05 . 1 . . . . . 66 V CA . 50891 1 231 . 1 . 1 66 66 VAL N N 15 119.901 0.05 . 1 . . . . . 66 V N . 50891 1 232 . 1 . 1 68 68 GLY H H 1 7.999 0.02 . 1 . . . . . 68 G H . 50891 1 233 . 1 . 1 68 68 GLY C C 13 174.028 0.05 . 1 . . . . . 68 G C . 50891 1 234 . 1 . 1 68 68 GLY CA C 13 43.977 0.05 . 1 . . . . . 68 G CA . 50891 1 235 . 1 . 1 68 68 GLY N N 15 110.584 0.05 . 1 . . . . . 68 G N . 50891 1 236 . 1 . 1 69 69 TRP H H 1 8.193 0.02 . 1 . . . . . 69 W H . 50891 1 237 . 1 . 1 69 69 TRP C C 13 176.149 0.05 . 1 . . . . . 69 W C . 50891 1 238 . 1 . 1 69 69 TRP CA C 13 57.229 0.05 . 1 . . . . . 69 W CA . 50891 1 239 . 1 . 1 69 69 TRP CB C 13 30.032 0.05 . 1 . . . . . 69 W CB . 50891 1 240 . 1 . 1 69 69 TRP N N 15 123.683 0.05 . 1 . . . . . 69 W N . 50891 1 241 . 1 . 1 70 70 TYR H H 1 7.988 0.02 . 1 . . . . . 70 Y H . 50891 1 242 . 1 . 1 70 70 TYR C C 13 175.503 0.05 . 1 . . . . . 70 Y C . 50891 1 243 . 1 . 1 70 70 TYR CA C 13 58.936 0.05 . 1 . . . . . 70 Y CA . 50891 1 244 . 1 . 1 70 70 TYR CB C 13 38.444 0.05 . 1 . . . . . 70 Y CB . 50891 1 245 . 1 . 1 70 70 TYR N N 15 120.415 0.05 . 1 . . . . . 70 Y N . 50891 1 246 . 1 . 1 71 71 LYS H H 1 7.558 0.02 . 1 . . . . . 71 K H . 50891 1 247 . 1 . 1 71 71 LYS CA C 13 56.348 0.05 . 1 . . . . . 71 K CA . 50891 1 248 . 1 . 1 71 71 LYS CB C 13 32.615 0.05 . 1 . . . . . 71 K CB . 50891 1 249 . 1 . 1 71 71 LYS N N 15 119.677 0.05 . 1 . . . . . 71 K N . 50891 1 250 . 1 . 1 72 72 VAL H H 1 7.515 0.02 . 1 . . . . . 72 V H . 50891 1 251 . 1 . 1 72 72 VAL C C 13 175.686 0.05 . 1 . . . . . 72 V C . 50891 1 252 . 1 . 1 72 72 VAL CA C 13 62.875 0.05 . 1 . . . . . 72 V CA . 50891 1 253 . 1 . 1 72 72 VAL CB C 13 32.385 0.05 . 1 . . . . . 72 V CB . 50891 1 254 . 1 . 1 72 72 VAL N N 15 119.372 0.05 . 1 . . . . . 72 V N . 50891 1 255 . 1 . 1 73 73 LEU H H 1 7.697 0.02 . 1 . . . . . 73 L H . 50891 1 256 . 1 . 1 73 73 LEU C C 13 176.554 0.05 . 1 . . . . . 73 L C . 50891 1 257 . 1 . 1 73 73 LEU CA C 13 55.321 0.05 . 1 . . . . . 73 L CA . 50891 1 258 . 1 . 1 73 73 LEU CB C 13 42.291 0.05 . 1 . . . . . 73 L CB . 50891 1 259 . 1 . 1 73 73 LEU N N 15 120.633 0.05 . 1 . . . . . 73 L N . 50891 1 260 . 1 . 1 74 74 ASP H H 1 7.926 0.02 . 1 . . . . . 74 D H . 50891 1 261 . 1 . 1 74 74 ASP C C 13 175.655 0.05 . 1 . . . . . 74 D C . 50891 1 262 . 1 . 1 74 74 ASP CA C 13 54.741 0.05 . 1 . . . . . 74 D CA . 50891 1 263 . 1 . 1 74 74 ASP CB C 13 42.352 0.05 . 1 . . . . . 74 D CB . 50891 1 264 . 1 . 1 74 74 ASP N N 15 119.363 0.05 . 1 . . . . . 74 D N . 50891 1 265 . 1 . 1 75 75 ARG H H 1 7.461 0.02 . 1 . . . . . 75 R H . 50891 1 266 . 1 . 1 75 75 ARG C C 13 175.341 0.05 . 1 . . . . . 75 R C . 50891 1 267 . 1 . 1 75 75 ARG CA C 13 55.193 0.05 . 1 . . . . . 75 R CA . 50891 1 268 . 1 . 1 75 75 ARG CB C 13 30.641 0.05 . 1 . . . . . 75 R CB . 50891 1 269 . 1 . 1 75 75 ARG N N 15 117.432 0.05 . 1 . . . . . 75 R N . 50891 1 270 . 1 . 1 76 76 PHE H H 1 7.73 0.02 . 1 . . . . . 76 F H . 50891 1 271 . 1 . 1 76 76 PHE CA C 13 56.617 0.05 . 1 . . . . . 76 F CA . 50891 1 272 . 1 . 1 76 76 PHE CB C 13 41.662 0.05 . 1 . . . . . 76 F CB . 50891 1 273 . 1 . 1 76 76 PHE N N 15 118.208 0.05 . 1 . . . . . 76 F N . 50891 1 274 . 1 . 1 78 78 PRO C C 13 175.786 0.05 . 1 . . . . . 78 P C . 50891 1 275 . 1 . 1 78 78 PRO CB C 13 33.746 0.05 . 1 . . . . . 78 P CB . 50891 1 276 . 1 . 1 79 79 GLY H H 1 8.545 0.02 . 1 . . . . . 79 G H . 50891 1 277 . 1 . 1 79 79 GLY CA C 13 43.484 0.05 . 1 . . . . . 79 G CA . 50891 1 278 . 1 . 1 79 79 GLY N N 15 109.768 0.05 . 1 . . . . . 79 G N . 50891 1 279 . 1 . 1 82 82 LYS CA C 13 56.153 0.05 . 1 . . . . . 82 K CA . 50891 1 280 . 1 . 1 82 82 LYS CB C 13 33.323 0.05 . 1 . . . . . 82 K CB . 50891 1 281 . 1 . 1 83 83 VAL H H 1 8.131 0.02 . 1 . . . . . 83 V H . 50891 1 282 . 1 . 1 83 83 VAL CA C 13 64.342 0.05 . 1 . . . . . 83 V CA . 50891 1 283 . 1 . 1 83 83 VAL CB C 13 32.16 0.05 . 1 . . . . . 83 V CB . 50891 1 284 . 1 . 1 83 83 VAL N N 15 120.888 0.05 . 1 . . . . . 83 V N . 50891 1 285 . 1 . 1 84 84 ASP C C 13 177.142 0.05 . 1 . . . . . 84 D C . 50891 1 286 . 1 . 1 84 84 ASP CA C 13 55.527 0.05 . 1 . . . . . 84 D CA . 50891 1 287 . 1 . 1 84 84 ASP CB C 13 41.669 0.05 . 1 . . . . . 84 D CB . 50891 1 288 . 1 . 1 85 85 ALA H H 1 7.798 0.02 . 1 . . . . . 85 A H . 50891 1 289 . 1 . 1 85 85 ALA C C 13 178.807 0.05 . 1 . . . . . 85 A C . 50891 1 290 . 1 . 1 85 85 ALA CA C 13 52.85 0.05 . 1 . . . . . 85 A CA . 50891 1 291 . 1 . 1 85 85 ALA CB C 13 19.146 0.05 . 1 . . . . . 85 A CB . 50891 1 292 . 1 . 1 85 85 ALA N N 15 123.693 0.05 . 1 . . . . . 85 A N . 50891 1 293 . 1 . 1 86 86 LEU H H 1 7.96 0.02 . 1 . . . . . 86 L H . 50891 1 294 . 1 . 1 86 86 LEU C C 13 176.922 0.05 . 1 . . . . . 86 L C . 50891 1 295 . 1 . 1 86 86 LEU CA C 13 55.78 0.05 . 1 . . . . . 86 L CA . 50891 1 296 . 1 . 1 86 86 LEU CB C 13 42.434 0.05 . 1 . . . . . 86 L CB . 50891 1 297 . 1 . 1 86 86 LEU N N 15 121.362 0.05 . 1 . . . . . 86 L N . 50891 1 298 . 1 . 1 87 87 LYS H H 1 8.347 0.02 . 1 . . . . . 87 K H . 50891 1 299 . 1 . 1 87 87 LYS C C 13 176.764 0.05 . 1 . . . . . 87 K C . 50891 1 300 . 1 . 1 87 87 LYS CA C 13 58.496 0.05 . 1 . . . . . 87 K CA . 50891 1 301 . 1 . 1 87 87 LYS CB C 13 33.012 0.05 . 1 . . . . . 87 K CB . 50891 1 302 . 1 . 1 87 87 LYS N N 15 120.411 0.05 . 1 . . . . . 87 K N . 50891 1 303 . 1 . 1 88 88 LYS H H 1 7.745 0.02 . 1 . . . . . 88 K H . 50891 1 304 . 1 . 1 88 88 LYS C C 13 176.927 0.05 . 1 . . . . . 88 K C . 50891 1 305 . 1 . 1 88 88 LYS CA C 13 57.169 0.05 . 1 . . . . . 88 K CA . 50891 1 306 . 1 . 1 88 88 LYS CB C 13 33.004 0.05 . 1 . . . . . 88 K CB . 50891 1 307 . 1 . 1 88 88 LYS N N 15 119.571 0.05 . 1 . . . . . 88 K N . 50891 1 308 . 1 . 1 89 89 MET H H 1 7.761 0.02 . 1 . . . . . 89 M H . 50891 1 309 . 1 . 1 89 89 MET CA C 13 56.654 0.05 . 1 . . . . . 89 M CA . 50891 1 310 . 1 . 1 89 89 MET CB C 13 33.957 0.05 . 1 . . . . . 89 M CB . 50891 1 311 . 1 . 1 89 89 MET N N 15 119.17 0.05 . 1 . . . . . 89 M N . 50891 1 312 . 1 . 1 90 90 LEU H H 1 7.949 0.02 . 1 . . . . . 90 L H . 50891 1 313 . 1 . 1 90 90 LEU CA C 13 55.211 0.05 . 1 . . . . . 90 L CA . 50891 1 314 . 1 . 1 90 90 LEU N N 15 119.126 0.05 . 1 . . . . . 90 L N . 50891 1 315 . 1 . 1 91 91 LEU H H 1 7.917 0.02 . 1 . . . . . 91 L H . 50891 1 316 . 1 . 1 91 91 LEU CA C 13 54.568 0.05 . 1 . . . . . 91 L CA . 50891 1 317 . 1 . 1 91 91 LEU N N 15 119.449 0.05 . 1 . . . . . 91 L N . 50891 1 318 . 1 . 1 92 92 ASP H H 1 8.076 0.02 . 1 . . . . . 92 D H . 50891 1 319 . 1 . 1 92 92 ASP CA C 13 53.705 0.05 . 1 . . . . . 92 D CA . 50891 1 320 . 1 . 1 92 92 ASP N N 15 121.368 0.05 . 1 . . . . . 92 D N . 50891 1 321 . 1 . 1 93 93 GLN C C 13 175.267 0.05 . 1 . . . . . 93 Q C . 50891 1 322 . 1 . 1 93 93 GLN CA C 13 54.131 0.05 . 1 . . . . . 93 Q CA . 50891 1 323 . 1 . 1 94 94 GLY H H 1 8.13 0.02 . 1 . . . . . 94 G H . 50891 1 324 . 1 . 1 94 94 GLY C C 13 173.053 0.05 . 1 . . . . . 94 G C . 50891 1 325 . 1 . 1 94 94 GLY CA C 13 43.729 0.05 . 1 . . . . . 94 G CA . 50891 1 326 . 1 . 1 94 94 GLY N N 15 109.4 0.05 . 1 . . . . . 94 G N . 50891 1 327 . 1 . 1 95 95 GLY H H 1 8.151 0.02 . 1 . . . . . 95 G H . 50891 1 328 . 1 . 1 95 95 GLY C C 13 172.511 0.05 . 1 . . . . . 95 G C . 50891 1 329 . 1 . 1 95 95 GLY CA C 13 43.314 0.05 . 1 . . . . . 95 G CA . 50891 1 330 . 1 . 1 95 95 GLY N N 15 109.713 0.05 . 1 . . . . . 95 G N . 50891 1 331 . 1 . 1 96 96 PHE H H 1 8.674 0.02 . 1 . . . . . 96 F H . 50891 1 332 . 1 . 1 96 96 PHE C C 13 174.953 0.05 . 1 . . . . . 96 F C . 50891 1 333 . 1 . 1 96 96 PHE CA C 13 57.999 0.05 . 1 . . . . . 96 F CA . 50891 1 334 . 1 . 1 96 96 PHE N N 15 121.597 0.05 . 1 . . . . . 96 F N . 50891 1 335 . 1 . 1 97 97 ALA H H 1 8.845 0.02 . 1 . . . . . 97 A H . 50891 1 336 . 1 . 1 97 97 ALA CA C 13 53.827 0.05 . 1 . . . . . 97 A CA . 50891 1 337 . 1 . 1 97 97 ALA N N 15 124.578 0.05 . 1 . . . . . 97 A N . 50891 1 338 . 1 . 1 99 99 CYS C C 13 174.476 0.05 . 1 . . . . . 99 C C . 50891 1 339 . 1 . 1 99 99 CYS CA C 13 56.184 0.05 . 1 . . . . . 99 C CA . 50891 1 340 . 1 . 1 100 100 PHE H H 1 8.424 0.02 . 1 . . . . . 100 F H . 50891 1 341 . 1 . 1 100 100 PHE C C 13 175.466 0.05 . 1 . . . . . 100 F C . 50891 1 342 . 1 . 1 100 100 PHE CA C 13 58.997 0.05 . 1 . . . . . 100 F CA . 50891 1 343 . 1 . 1 100 100 PHE CB C 13 40.297 0.05 . 1 . . . . . 100 F CB . 50891 1 344 . 1 . 1 100 100 PHE N N 15 122.209 0.05 . 1 . . . . . 100 F N . 50891 1 345 . 1 . 1 101 101 LEU H H 1 8.418 0.02 . 1 . . . . . 101 L H . 50891 1 346 . 1 . 1 101 101 LEU C C 13 177.035 0.05 . 1 . . . . . 101 L C . 50891 1 347 . 1 . 1 101 101 LEU CA C 13 55.699 0.05 . 1 . . . . . 101 L CA . 50891 1 348 . 1 . 1 101 101 LEU CB C 13 42.35 0.05 . 1 . . . . . 101 L CB . 50891 1 349 . 1 . 1 101 101 LEU N N 15 120.148 0.05 . 1 . . . . . 101 L N . 50891 1 350 . 1 . 1 102 102 GLY H H 1 8.029 0.02 . 1 . . . . . 102 G H . 50891 1 351 . 1 . 1 102 102 GLY C C 13 173.012 0.05 . 1 . . . . . 102 G C . 50891 1 352 . 1 . 1 102 102 GLY CA C 13 44.282 0.05 . 1 . . . . . 102 G CA . 50891 1 353 . 1 . 1 102 102 GLY N N 15 106.012 0.05 . 1 . . . . . 102 G N . 50891 1 354 . 1 . 1 103 103 CYS H H 1 7.58 0.02 . 1 . . . . . 103 C H . 50891 1 355 . 1 . 1 103 103 CYS C C 13 172.948 0.05 . 1 . . . . . 103 C C . 50891 1 356 . 1 . 1 103 103 CYS CA C 13 54.858 0.05 . 1 . . . . . 103 C CA . 50891 1 357 . 1 . 1 103 103 CYS CB C 13 42.271 0.05 . 1 . . . . . 103 C CB . 50891 1 358 . 1 . 1 103 103 CYS N N 15 117.828 0.05 . 1 . . . . . 103 C N . 50891 1 359 . 1 . 1 104 104 PHE H H 1 8.054 0.02 . 1 . . . . . 104 F H . 50891 1 360 . 1 . 1 104 104 PHE CA C 13 58.703 0.05 . 1 . . . . . 104 F CA . 50891 1 361 . 1 . 1 104 104 PHE CB C 13 41.061 0.05 . 1 . . . . . 104 F CB . 50891 1 362 . 1 . 1 104 104 PHE N N 15 119.601 0.05 . 1 . . . . . 104 F N . 50891 1 363 . 1 . 1 105 105 LEU H H 1 8.227 0.02 . 1 . . . . . 105 L H . 50891 1 364 . 1 . 1 105 105 LEU CA C 13 57.168 0.05 . 1 . . . . . 105 L CA . 50891 1 365 . 1 . 1 105 105 LEU N N 15 120.346 0.05 . 1 . . . . . 105 L N . 50891 1 366 . 1 . 1 106 106 PRO C C 13 177.023 0.05 . 1 . . . . . 106 P C . 50891 1 367 . 1 . 1 106 106 PRO CA C 13 63.489 0.05 . 1 . . . . . 106 P CA . 50891 1 368 . 1 . 1 106 106 PRO CB C 13 31.812 0.05 . 1 . . . . . 106 P CB . 50891 1 369 . 1 . 1 107 107 LEU H H 1 7.326 0.02 . 1 . . . . . 107 L H . 50891 1 370 . 1 . 1 107 107 LEU C C 13 176.434 0.05 . 1 . . . . . 107 L C . 50891 1 371 . 1 . 1 107 107 LEU CA C 13 55.541 0.05 . 1 . . . . . 107 L CA . 50891 1 372 . 1 . 1 107 107 LEU CB C 13 42.24 0.05 . 1 . . . . . 107 L CB . 50891 1 373 . 1 . 1 107 107 LEU N N 15 119.123 0.05 . 1 . . . . . 107 L N . 50891 1 374 . 1 . 1 108 108 VAL H H 1 7.802 0.02 . 1 . . . . . 108 V H . 50891 1 375 . 1 . 1 108 108 VAL C C 13 176.658 0.05 . 1 . . . . . 108 V C . 50891 1 376 . 1 . 1 108 108 VAL CA C 13 63.476 0.05 . 1 . . . . . 108 V CA . 50891 1 377 . 1 . 1 108 108 VAL CB C 13 32.066 0.05 . 1 . . . . . 108 V CB . 50891 1 378 . 1 . 1 108 108 VAL N N 15 118.49 0.05 . 1 . . . . . 108 V N . 50891 1 379 . 1 . 1 109 109 GLY H H 1 8.138 0.02 . 1 . . . . . 109 G H . 50891 1 380 . 1 . 1 109 109 GLY C C 13 174.115 0.05 . 1 . . . . . 109 G C . 50891 1 381 . 1 . 1 109 109 GLY CA C 13 44.722 0.05 . 1 . . . . . 109 G CA . 50891 1 382 . 1 . 1 109 109 GLY N N 15 108.822 0.05 . 1 . . . . . 109 G N . 50891 1 383 . 1 . 1 110 110 ALA H H 1 7.84 0.02 . 1 . . . . . 110 A H . 50891 1 384 . 1 . 1 110 110 ALA C C 13 177.618 0.05 . 1 . . . . . 110 A C . 50891 1 385 . 1 . 1 110 110 ALA CA C 13 51.731 0.05 . 1 . . . . . 110 A CA . 50891 1 386 . 1 . 1 110 110 ALA CB C 13 19.286 0.05 . 1 . . . . . 110 A CB . 50891 1 387 . 1 . 1 110 110 ALA N N 15 125.392 0.05 . 1 . . . . . 110 A N . 50891 1 388 . 1 . 1 111 111 LEU H H 1 7.874 0.02 . 1 . . . . . 111 L H . 50891 1 389 . 1 . 1 111 111 LEU CA C 13 54.692 0.05 . 1 . . . . . 111 L CA . 50891 1 390 . 1 . 1 111 111 LEU N N 15 119.219 0.05 . 1 . . . . . 111 L N . 50891 1 391 . 1 . 1 112 112 ASN H H 1 8.022 0.02 . 1 . . . . . 112 N H . 50891 1 392 . 1 . 1 112 112 ASN CA C 13 52.492 0.05 . 1 . . . . . 112 N CA . 50891 1 393 . 1 . 1 112 112 ASN CB C 13 40.163 0.05 . 1 . . . . . 112 N CB . 50891 1 394 . 1 . 1 112 112 ASN N N 15 118.551 0.05 . 1 . . . . . 112 N N . 50891 1 395 . 1 . 1 113 113 GLY C C 13 173.263 0.05 . 1 . . . . . 113 G C . 50891 1 396 . 1 . 1 113 113 GLY CA C 13 44.007 0.05 . 1 . . . . . 113 G CA . 50891 1 397 . 1 . 1 114 114 LEU H H 1 7.873 0.02 . 1 . . . . . 114 L H . 50891 1 398 . 1 . 1 114 114 LEU CA C 13 53.714 0.05 . 1 . . . . . 114 L CA . 50891 1 399 . 1 . 1 114 114 LEU CB C 13 43.064 0.05 . 1 . . . . . 114 L CB . 50891 1 400 . 1 . 1 114 114 LEU N N 15 122.883 0.05 . 1 . . . . . 114 L N . 50891 1 401 . 1 . 1 115 115 SER H H 1 8.209 0.02 . 1 . . . . . 115 S H . 50891 1 402 . 1 . 1 115 115 SER CA C 13 56.46 0.05 . 1 . . . . . 115 S CA . 50891 1 403 . 1 . 1 115 115 SER N N 15 115.995 0.05 . 1 . . . . . 115 S N . 50891 1 404 . 1 . 1 120 120 TRP H H 1 8.345 0.02 . 1 . . . . . 120 W H . 50891 1 405 . 1 . 1 120 120 TRP C C 13 175.885 0.05 . 1 . . . . . 120 W C . 50891 1 406 . 1 . 1 120 120 TRP CA C 13 57.378 0.05 . 1 . . . . . 120 W CA . 50891 1 407 . 1 . 1 120 120 TRP CB C 13 30.329 0.05 . 1 . . . . . 120 W CB . 50891 1 408 . 1 . 1 120 120 TRP N N 15 123.212 0.05 . 1 . . . . . 120 W N . 50891 1 409 . 1 . 1 121 121 ALA H H 1 7.998 0.02 . 1 . . . . . 121 A H . 50891 1 410 . 1 . 1 121 121 ALA C C 13 178.434 0.05 . 1 . . . . . 121 A C . 50891 1 411 . 1 . 1 121 121 ALA CA C 13 52.487 0.05 . 1 . . . . . 121 A CA . 50891 1 412 . 1 . 1 121 121 ALA CB C 13 18.934 0.05 . 1 . . . . . 121 A CB . 50891 1 413 . 1 . 1 121 121 ALA N N 15 122.618 0.05 . 1 . . . . . 121 A N . 50891 1 414 . 1 . 1 122 122 LYS H H 1 7.681 0.02 . 1 . . . . . 122 K H . 50891 1 415 . 1 . 1 122 122 LYS C C 13 176.314 0.05 . 1 . . . . . 122 K C . 50891 1 416 . 1 . 1 122 122 LYS CA C 13 56.546 0.05 . 1 . . . . . 122 K CA . 50891 1 417 . 1 . 1 122 122 LYS CB C 13 33.122 0.05 . 1 . . . . . 122 K CB . 50891 1 418 . 1 . 1 122 122 LYS N N 15 119.776 0.05 . 1 . . . . . 122 K N . 50891 1 419 . 1 . 1 123 123 LEU H H 1 7.77 0.02 . 1 . . . . . 123 L H . 50891 1 420 . 1 . 1 123 123 LEU C C 13 176.267 0.05 . 1 . . . . . 123 L C . 50891 1 421 . 1 . 1 123 123 LEU CA C 13 55.163 0.05 . 1 . . . . . 123 L CA . 50891 1 422 . 1 . 1 123 123 LEU CB C 13 42.552 0.05 . 1 . . . . . 123 L CB . 50891 1 423 . 1 . 1 123 123 LEU N N 15 121.845 0.05 . 1 . . . . . 123 L N . 50891 1 424 . 1 . 1 124 124 GLN H H 1 7.734 0.02 . 1 . . . . . 124 Q H . 50891 1 425 . 1 . 1 124 124 GLN C C 13 175.132 0.05 . 1 . . . . . 124 Q C . 50891 1 426 . 1 . 1 124 124 GLN CA C 13 55.278 0.05 . 1 . . . . . 124 Q CA . 50891 1 427 . 1 . 1 124 124 GLN N N 15 117.907 0.05 . 1 . . . . . 124 Q N . 50891 1 428 . 1 . 1 125 125 ARG H H 1 7.594 0.02 . 1 . . . . . 125 R H . 50891 1 429 . 1 . 1 125 125 ARG C C 13 175.383 0.05 . 1 . . . . . 125 R C . 50891 1 430 . 1 . 1 125 125 ARG CA C 13 55.324 0.05 . 1 . . . . . 125 R CA . 50891 1 431 . 1 . 1 125 125 ARG CB C 13 31.484 0.05 . 1 . . . . . 125 R CB . 50891 1 432 . 1 . 1 125 125 ARG N N 15 119.926 0.05 . 1 . . . . . 125 R N . 50891 1 433 . 1 . 1 126 126 ASP H H 1 8.006 0.02 . 1 . . . . . 126 D H . 50891 1 434 . 1 . 1 126 126 ASP CA C 13 53.204 0.05 . 1 . . . . . 126 D CA . 50891 1 435 . 1 . 1 126 126 ASP CB C 13 42.587 0.05 . 1 . . . . . 126 D CB . 50891 1 436 . 1 . 1 126 126 ASP N N 15 120.421 0.05 . 1 . . . . . 126 D N . 50891 1 437 . 1 . 1 128 128 PRO C C 13 175.964 0.05 . 1 . . . . . 128 P C . 50891 1 438 . 1 . 1 128 128 PRO CA C 13 62.338 0.05 . 1 . . . . . 128 P CA . 50891 1 439 . 1 . 1 128 128 PRO CB C 13 32.519 0.05 . 1 . . . . . 128 P CB . 50891 1 440 . 1 . 1 129 129 ASP H H 1 8.252 0.02 . 1 . . . . . 129 D H . 50891 1 441 . 1 . 1 129 129 ASP C C 13 175.549 0.05 . 1 . . . . . 129 D C . 50891 1 442 . 1 . 1 129 129 ASP CA C 13 53.441 0.05 . 1 . . . . . 129 D CA . 50891 1 443 . 1 . 1 129 129 ASP CB C 13 42.034 0.05 . 1 . . . . . 129 D CB . 50891 1 444 . 1 . 1 129 129 ASP N N 15 120.441 0.05 . 1 . . . . . 129 D N . 50891 1 445 . 1 . 1 130 130 ALA H H 1 8.005 0.02 . 1 . . . . . 130 A H . 50891 1 446 . 1 . 1 130 130 ALA C C 13 176.698 0.05 . 1 . . . . . 130 A C . 50891 1 447 . 1 . 1 130 130 ALA CA C 13 51.622 0.05 . 1 . . . . . 130 A CA . 50891 1 448 . 1 . 1 130 130 ALA CB C 13 19.729 0.05 . 1 . . . . . 130 A CB . 50891 1 449 . 1 . 1 130 130 ALA N N 15 123.995 0.05 . 1 . . . . . 130 A N . 50891 1 450 . 1 . 1 131 131 LEU H H 1 8.015 0.02 . 1 . . . . . 131 L H . 50891 1 451 . 1 . 1 131 131 LEU C C 13 176.379 0.05 . 1 . . . . . 131 L C . 50891 1 452 . 1 . 1 131 131 LEU CA C 13 54.653 0.05 . 1 . . . . . 131 L CA . 50891 1 453 . 1 . 1 131 131 LEU N N 15 120.242 0.05 . 1 . . . . . 131 L N . 50891 1 454 . 1 . 1 132 132 ILE H H 1 7.86 0.02 . 1 . . . . . 132 I H . 50891 1 455 . 1 . 1 132 132 ILE C C 13 175.528 0.05 . 1 . . . . . 132 I C . 50891 1 456 . 1 . 1 132 132 ILE CA C 13 60.756 0.05 . 1 . . . . . 132 I CA . 50891 1 457 . 1 . 1 132 132 ILE CB C 13 38.732 0.05 . 1 . . . . . 132 I CB . 50891 1 458 . 1 . 1 132 132 ILE N N 15 119.075 0.05 . 1 . . . . . 132 I N . 50891 1 459 . 1 . 1 133 133 THR H H 1 7.928 0.02 . 1 . . . . . 133 T H . 50891 1 460 . 1 . 1 133 133 THR CA C 13 61.83 0.05 . 1 . . . . . 133 T CA . 50891 1 461 . 1 . 1 133 133 THR CB C 13 70.243 0.05 . 1 . . . . . 133 T CB . 50891 1 462 . 1 . 1 133 133 THR N N 15 115.388 0.05 . 1 . . . . . 133 T N . 50891 1 463 . 1 . 1 135 135 TYR N N 15 121.134 0.05 . 1 . . . . . 135 Y N . 50891 1 464 . 1 . 1 139 139 PRO C C 13 177.758 0.05 . 1 . . . . . 139 P C . 50891 1 465 . 1 . 1 139 139 PRO CA C 13 57.375 0.05 . 1 . . . . . 139 P CA . 50891 1 466 . 1 . 1 139 139 PRO CB C 13 30.573 0.05 . 1 . . . . . 139 P CB . 50891 1 467 . 1 . 1 140 140 ALA H H 1 7.975 0.02 . 1 . . . . . 140 A H . 50891 1 468 . 1 . 1 140 140 ALA CB C 13 18.844 0.05 . 1 . . . . . 140 A CB . 50891 1 469 . 1 . 1 140 140 ALA N N 15 124.226 0.05 . 1 . . . . . 140 A N . 50891 1 470 . 1 . 1 143 143 LEU C C 13 176.864 0.05 . 1 . . . . . 143 L C . 50891 1 471 . 1 . 1 143 143 LEU CA C 13 55.504 0.05 . 1 . . . . . 143 L CA . 50891 1 472 . 1 . 1 144 144 ALA H H 1 8.214 0.02 . 1 . . . . . 144 A H . 50891 1 473 . 1 . 1 144 144 ALA CA C 13 52.668 0.05 . 1 . . . . . 144 A CA . 50891 1 474 . 1 . 1 144 144 ALA N N 15 122.234 0.05 . 1 . . . . . 144 A N . 50891 1 475 . 1 . 1 148 148 LEU C C 13 175.086 0.05 . 1 . . . . . 148 L C . 50891 1 476 . 1 . 1 148 148 LEU CA C 13 54.631 0.05 . 1 . . . . . 148 L CA . 50891 1 477 . 1 . 1 149 149 VAL H H 1 7.838 0.02 . 1 . . . . . 149 V H . 50891 1 478 . 1 . 1 149 149 VAL CA C 13 60.601 0.05 . 1 . . . . . 149 V CA . 50891 1 479 . 1 . 1 149 149 VAL CB C 13 33.275 0.05 . 1 . . . . . 149 V CB . 50891 1 480 . 1 . 1 149 149 VAL N N 15 120.616 0.05 . 1 . . . . . 149 V N . 50891 1 481 . 1 . 1 152 152 HIS C C 13 177.909 0.05 . 1 . . . . . 152 H C . 50891 1 482 . 1 . 1 152 152 HIS CA C 13 56.621 0.05 . 1 . . . . . 152 H CA . 50891 1 483 . 1 . 1 153 153 TYR H H 1 7.947 0.02 . 1 . . . . . 153 Y H . 50891 1 484 . 1 . 1 153 153 TYR C C 13 175.43 0.05 . 1 . . . . . 153 Y C . 50891 1 485 . 1 . 1 153 153 TYR CA C 13 57.499 0.05 . 1 . . . . . 153 Y CA . 50891 1 486 . 1 . 1 153 153 TYR N N 15 121.24 0.05 . 1 . . . . . 153 Y N . 50891 1 487 . 1 . 1 154 154 ARG H H 1 7.667 0.02 . 1 . . . . . 154 R H . 50891 1 488 . 1 . 1 154 154 ARG C C 13 176.525 0.05 . 1 . . . . . 154 R C . 50891 1 489 . 1 . 1 154 154 ARG CA C 13 58.453 0.05 . 1 . . . . . 154 R CA . 50891 1 490 . 1 . 1 154 154 ARG N N 15 121.1 0.05 . 1 . . . . . 154 R N . 50891 1 491 . 1 . 1 155 155 LEU H H 1 8.285 0.02 . 1 . . . . . 155 L H . 50891 1 492 . 1 . 1 155 155 LEU C C 13 177.489 0.05 . 1 . . . . . 155 L C . 50891 1 493 . 1 . 1 155 155 LEU CA C 13 55.519 0.05 . 1 . . . . . 155 L CA . 50891 1 494 . 1 . 1 155 155 LEU CB C 13 41.9 0.05 . 1 . . . . . 155 L CB . 50891 1 495 . 1 . 1 155 155 LEU N N 15 119.186 0.05 . 1 . . . . . 155 L N . 50891 1 496 . 1 . 1 156 156 ALA H H 1 7.609 0.02 . 1 . . . . . 156 A H . 50891 1 497 . 1 . 1 156 156 ALA C C 13 178.566 0.05 . 1 . . . . . 156 A C . 50891 1 498 . 1 . 1 156 156 ALA CA C 13 52.844 0.05 . 1 . . . . . 156 A CA . 50891 1 499 . 1 . 1 156 156 ALA CB C 13 19.133 0.05 . 1 . . . . . 156 A CB . 50891 1 500 . 1 . 1 156 156 ALA N N 15 123.141 0.05 . 1 . . . . . 156 A N . 50891 1 501 . 1 . 1 157 157 VAL H H 1 7.98 0.02 . 1 . . . . . 157 V H . 50891 1 502 . 1 . 1 157 157 VAL C C 13 176.395 0.05 . 1 . . . . . 157 V C . 50891 1 503 . 1 . 1 157 157 VAL CA C 13 65.055 0.05 . 1 . . . . . 157 V CA . 50891 1 504 . 1 . 1 157 157 VAL CB C 13 32.129 0.05 . 1 . . . . . 157 V CB . 50891 1 505 . 1 . 1 157 157 VAL N N 15 119.122 0.05 . 1 . . . . . 157 V N . 50891 1 506 . 1 . 1 158 158 VAL H H 1 8.172 0.02 . 1 . . . . . 158 V H . 50891 1 507 . 1 . 1 158 158 VAL CA C 13 65.033 0.05 . 1 . . . . . 158 V CA . 50891 1 508 . 1 . 1 158 158 VAL N N 15 119.92 0.05 . 1 . . . . . 158 V N . 50891 1 509 . 1 . 1 159 159 GLN H H 1 7.9 0.02 . 1 . . . . . 159 Q H . 50891 1 510 . 1 . 1 159 159 GLN CA C 13 56.943 0.05 . 1 . . . . . 159 Q CA . 50891 1 511 . 1 . 1 159 159 GLN N N 15 120.446 0.05 . 1 . . . . . 159 Q N . 50891 1 512 . 1 . 1 160 160 CYS H H 1 7.905 0.02 . 1 . . . . . 160 C H . 50891 1 513 . 1 . 1 160 160 CYS C C 13 174.898 0.05 . 1 . . . . . 160 C C . 50891 1 514 . 1 . 1 160 160 CYS CA C 13 56.825 0.05 . 1 . . . . . 160 C CA . 50891 1 515 . 1 . 1 160 160 CYS CB C 13 41.609 0.05 . 1 . . . . . 160 C CB . 50891 1 516 . 1 . 1 160 160 CYS N N 15 120.328 0.05 . 1 . . . . . 160 C N . 50891 1 517 . 1 . 1 161 161 VAL H H 1 8.518 0.02 . 1 . . . . . 161 V H . 50891 1 518 . 1 . 1 161 161 VAL C C 13 175.789 0.05 . 1 . . . . . 161 V C . 50891 1 519 . 1 . 1 161 161 VAL CA C 13 65.081 0.05 . 1 . . . . . 161 V CA . 50891 1 520 . 1 . 1 161 161 VAL CB C 13 31.514 0.05 . 1 . . . . . 161 V CB . 50891 1 521 . 1 . 1 161 161 VAL N N 15 120.812 0.05 . 1 . . . . . 161 V N . 50891 1 522 . 1 . 1 162 162 ALA H H 1 8.175 0.02 . 1 . . . . . 162 A H . 50891 1 523 . 1 . 1 162 162 ALA CA C 13 53.831 0.05 . 1 . . . . . 162 A CA . 50891 1 524 . 1 . 1 162 162 ALA CB C 13 18.908 0.05 . 1 . . . . . 162 A CB . 50891 1 525 . 1 . 1 162 162 ALA N N 15 123.09 0.05 . 1 . . . . . 162 A N . 50891 1 526 . 1 . 1 163 163 VAL H H 1 7.925 0.02 . 1 . . . . . 163 V H . 50891 1 527 . 1 . 1 163 163 VAL C C 13 178.211 0.05 . 1 . . . . . 163 V C . 50891 1 528 . 1 . 1 163 163 VAL CA C 13 64.26 0.05 . 1 . . . . . 163 V CA . 50891 1 529 . 1 . 1 163 163 VAL CB C 13 32.345 0.05 . 1 . . . . . 163 V CB . 50891 1 530 . 1 . 1 163 163 VAL N N 15 120.325 0.05 . 1 . . . . . 163 V N . 50891 1 531 . 1 . 1 164 164 ILE H H 1 8.333 0.02 . 1 . . . . . 164 I H . 50891 1 532 . 1 . 1 164 164 ILE C C 13 176.036 0.05 . 1 . . . . . 164 I C . 50891 1 533 . 1 . 1 164 164 ILE CA C 13 63.72 0.05 . 1 . . . . . 164 I CA . 50891 1 534 . 1 . 1 164 164 ILE CB C 13 38.34 0.05 . 1 . . . . . 164 I CB . 50891 1 535 . 1 . 1 164 164 ILE N N 15 124.652 0.05 . 1 . . . . . 164 I N . 50891 1 536 . 1 . 1 165 165 TRP H H 1 9.029 0.02 . 1 . . . . . 165 W H . 50891 1 537 . 1 . 1 165 165 TRP C C 13 176.192 0.05 . 1 . . . . . 165 W C . 50891 1 538 . 1 . 1 165 165 TRP CA C 13 58.16 0.05 . 1 . . . . . 165 W CA . 50891 1 539 . 1 . 1 165 165 TRP CB C 13 31.036 0.05 . 1 . . . . . 165 W CB . 50891 1 540 . 1 . 1 165 165 TRP N N 15 123.359 0.05 . 1 . . . . . 165 W N . 50891 1 541 . 1 . 1 166 166 ASN H H 1 8.543 0.02 . 1 . . . . . 166 N H . 50891 1 542 . 1 . 1 166 166 ASN C C 13 177.267 0.05 . 1 . . . . . 166 N C . 50891 1 543 . 1 . 1 166 166 ASN CA C 13 54.815 0.05 . 1 . . . . . 166 N CA . 50891 1 544 . 1 . 1 166 166 ASN CB C 13 39.742 0.05 . 1 . . . . . 166 N CB . 50891 1 545 . 1 . 1 166 166 ASN N N 15 116.967 0.05 . 1 . . . . . 166 N N . 50891 1 546 . 1 . 1 167 167 SER H H 1 8.311 0.02 . 1 . . . . . 167 S H . 50891 1 547 . 1 . 1 167 167 SER C C 13 174.294 0.05 . 1 . . . . . 167 S C . 50891 1 548 . 1 . 1 167 167 SER CA C 13 60.769 0.05 . 1 . . . . . 167 S CA . 50891 1 549 . 1 . 1 167 167 SER N N 15 119.5 0.05 . 1 . . . . . 167 S N . 50891 1 550 . 1 . 1 168 168 TYR H H 1 8.46 0.02 . 1 . . . . . 168 Y H . 50891 1 551 . 1 . 1 168 168 TYR C C 13 175.175 0.05 . 1 . . . . . 168 Y C . 50891 1 552 . 1 . 1 168 168 TYR CA C 13 59.39 0.05 . 1 . . . . . 168 Y CA . 50891 1 553 . 1 . 1 168 168 TYR CB C 13 38.698 0.05 . 1 . . . . . 168 Y CB . 50891 1 554 . 1 . 1 168 168 TYR N N 15 126.068 0.05 . 1 . . . . . 168 Y N . 50891 1 555 . 1 . 1 169 169 LEU H H 1 8.132 0.02 . 1 . . . . . 169 L H . 50891 1 556 . 1 . 1 169 169 LEU C C 13 178.666 0.05 . 1 . . . . . 169 L C . 50891 1 557 . 1 . 1 169 169 LEU CA C 13 55.52 0.05 . 1 . . . . . 169 L CA . 50891 1 558 . 1 . 1 169 169 LEU CB C 13 41.867 0.05 . 1 . . . . . 169 L CB . 50891 1 559 . 1 . 1 169 169 LEU N N 15 119.872 0.05 . 1 . . . . . 169 L N . 50891 1 560 . 1 . 1 170 170 SER H H 1 7.854 0.02 . 1 . . . . . 170 S H . 50891 1 561 . 1 . 1 170 170 SER C C 13 174.501 0.05 . 1 . . . . . 170 S C . 50891 1 562 . 1 . 1 170 170 SER CA C 13 59.045 0.05 . 1 . . . . . 170 S CA . 50891 1 563 . 1 . 1 170 170 SER CB C 13 64.127 0.05 . 1 . . . . . 170 S CB . 50891 1 564 . 1 . 1 170 170 SER N N 15 116.292 0.05 . 1 . . . . . 170 S N . 50891 1 565 . 1 . 1 171 171 TRP H H 1 8.081 0.02 . 1 . . . . . 171 W H . 50891 1 566 . 1 . 1 171 171 TRP C C 13 176.454 0.05 . 1 . . . . . 171 W C . 50891 1 567 . 1 . 1 171 171 TRP CA C 13 57.984 0.05 . 1 . . . . . 171 W CA . 50891 1 568 . 1 . 1 171 171 TRP CB C 13 29.561 0.05 . 1 . . . . . 171 W CB . 50891 1 569 . 1 . 1 171 171 TRP N N 15 125.813 0.05 . 1 . . . . . 171 W N . 50891 1 570 . 1 . 1 172 172 LYS H H 1 8.206 0.02 . 1 . . . . . 172 K H . 50891 1 571 . 1 . 1 172 172 LYS C C 13 175.827 0.05 . 1 . . . . . 172 K C . 50891 1 572 . 1 . 1 172 172 LYS CA C 13 55.498 0.05 . 1 . . . . . 172 K CA . 50891 1 573 . 1 . 1 172 172 LYS CB C 13 32.582 0.05 . 1 . . . . . 172 K CB . 50891 1 574 . 1 . 1 172 172 LYS N N 15 120.464 0.05 . 1 . . . . . 172 K N . 50891 1 575 . 1 . 1 173 173 ALA H H 1 7.464 0.02 . 1 . . . . . 173 A H . 50891 1 576 . 1 . 1 173 173 ALA C C 13 176.4 0.05 . 1 . . . . . 173 A C . 50891 1 577 . 1 . 1 173 173 ALA CA C 13 51.002 0.05 . 1 . . . . . 173 A CA . 50891 1 578 . 1 . 1 173 173 ALA CB C 13 19.388 0.05 . 1 . . . . . 173 A CB . 50891 1 579 . 1 . 1 173 173 ALA N N 15 122.17 0.05 . 1 . . . . . 173 A N . 50891 1 580 . 1 . 1 174 174 HIS H H 1 7.613 0.02 . 1 . . . . . 174 H H . 50891 1 581 . 1 . 1 174 174 HIS C C 13 173.588 0.05 . 1 . . . . . 174 H C . 50891 1 582 . 1 . 1 174 174 HIS CA C 13 54.632 0.05 . 1 . . . . . 174 H CA . 50891 1 583 . 1 . 1 174 174 HIS CB C 13 31.32 0.05 . 1 . . . . . 174 H CB . 50891 1 584 . 1 . 1 174 174 HIS N N 15 118.577 0.05 . 1 . . . . . 174 H N . 50891 1 585 . 1 . 1 175 175 ARG H H 1 7.722 0.02 . 1 . . . . . 175 R H . 50891 1 586 . 1 . 1 175 175 ARG C C 13 173.426 0.05 . 1 . . . . . 175 R C . 50891 1 587 . 1 . 1 175 175 ARG CA C 13 53.699 0.05 . 1 . . . . . 175 R CA . 50891 1 588 . 1 . 1 175 175 ARG CB C 13 31.213 0.05 . 1 . . . . . 175 R CB . 50891 1 589 . 1 . 1 175 175 ARG N N 15 123.282 0.05 . 1 . . . . . 175 R N . 50891 1 590 . 1 . 1 176 176 LEU H H 1 7.592 0.02 . 1 . . . . . 176 L H . 50891 1 591 . 1 . 1 176 176 LEU CA C 13 54.686 0.05 . 1 . . . . . 176 L CA . 50891 1 592 . 1 . 1 176 176 LEU CB C 13 43.937 0.05 . 1 . . . . . 176 L CB . 50891 1 593 . 1 . 1 176 176 LEU N N 15 130.302 0.05 . 1 . . . . . 176 L N . 50891 1 stop_ save_