data_30779 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30779 _Entry.Title ; NMR structure of the Streptococcus pyogenes NAD+-glycohydrolase translocation domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-07-22 _Entry.Accession_date 2020-07-22 _Entry.Last_release_date 2020-07-29 _Entry.Original_release_date 2020-07-29 _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 NMR' _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 J. Velarde J. J. . . 30779 2 A. Piai A. . . . 30779 3 J. Chou J. J. . . 30779 4 M. Wessels M. . . . 30779 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID TOXIN . 30779 'beta sandwich' . 30779 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30779 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 399 30779 '15N chemical shifts' 140 30779 '1H chemical shifts' 251 30779 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-04-20 2020-07-22 update BMRB 'update entry citation' 30779 1 . . 2021-07-26 2020-07-22 original author 'original release' 30779 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7JI1 'BMRB Entry Tracking System' 30779 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30779 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34694903 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structure of the Streptococcus pyogenes NAD + Glycohydrolase Translocation Domain and Its Essential Role in Toxin Binding to Oropharyngeal Keratinocytes ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Bacteriol.' _Citation.Journal_name_full 'Journal of bacteriology' _Citation.Journal_volume 204 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1098-5530 _Citation.Journal_CSD 0353 _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 e0036621 _Citation.Page_last e0036621 _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 Jorge Velarde J. J. . . 30779 1 2 Alessandro Piai A. . . . 30779 1 3 Ian Lichtenstein I. J. . . 30779 1 4 Nicola Lynskey N. N. . . 30779 1 5 James Chou J. J. . . 30779 1 6 Michael Wessels M. R. . . 30779 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30779 _Assembly.ID 1 _Assembly.Name 'ADP-ribosyl cyclase / cyclic ADP-ribose hydrolase' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _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 unit_1 1 $entity_1 A A yes . . . . . . 30779 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30779 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPVSGKENKKSDVKYETTKV MEANATSSKEDNHVMHTLDG SMSTVWEENSPGGGVGEVLS YKFASPMHIGRILIVNGDTS SKENYYKKNRIAKADVKYYN GNKLVLFQKIELGDTYTKKP HHIEIDKKLDVDRIDIEVTE VHQGQNKDILALSEVTFGN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 159 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'Translocation domain, residues 38-194' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 17801.998 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'N-acetylglucosamine-1-phosphate uridyltransferase' common 30779 1 'Nicotine adenine dinucleotide glycohydrolase' common 30779 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 36 GLY . 30779 1 2 37 PRO . 30779 1 3 38 VAL . 30779 1 4 39 SER . 30779 1 5 40 GLY . 30779 1 6 41 LYS . 30779 1 7 42 GLU . 30779 1 8 43 ASN . 30779 1 9 44 LYS . 30779 1 10 45 LYS . 30779 1 11 46 SER . 30779 1 12 47 ASP . 30779 1 13 48 VAL . 30779 1 14 49 LYS . 30779 1 15 50 TYR . 30779 1 16 51 GLU . 30779 1 17 52 THR . 30779 1 18 53 THR . 30779 1 19 54 LYS . 30779 1 20 55 VAL . 30779 1 21 56 MET . 30779 1 22 57 GLU . 30779 1 23 58 ALA . 30779 1 24 59 ASN . 30779 1 25 60 ALA . 30779 1 26 61 THR . 30779 1 27 62 SER . 30779 1 28 63 SER . 30779 1 29 64 LYS . 30779 1 30 65 GLU . 30779 1 31 66 ASP . 30779 1 32 67 ASN . 30779 1 33 68 HIS . 30779 1 34 69 VAL . 30779 1 35 70 MET . 30779 1 36 71 HIS . 30779 1 37 72 THR . 30779 1 38 73 LEU . 30779 1 39 74 ASP . 30779 1 40 75 GLY . 30779 1 41 76 SER . 30779 1 42 77 MET . 30779 1 43 78 SER . 30779 1 44 79 THR . 30779 1 45 80 VAL . 30779 1 46 81 TRP . 30779 1 47 82 GLU . 30779 1 48 83 GLU . 30779 1 49 84 ASN . 30779 1 50 85 SER . 30779 1 51 86 PRO . 30779 1 52 87 GLY . 30779 1 53 88 GLY . 30779 1 54 89 GLY . 30779 1 55 90 VAL . 30779 1 56 91 GLY . 30779 1 57 92 GLU . 30779 1 58 93 VAL . 30779 1 59 94 LEU . 30779 1 60 95 SER . 30779 1 61 96 TYR . 30779 1 62 97 LYS . 30779 1 63 98 PHE . 30779 1 64 99 ALA . 30779 1 65 100 SER . 30779 1 66 101 PRO . 30779 1 67 102 MET . 30779 1 68 103 HIS . 30779 1 69 104 ILE . 30779 1 70 105 GLY . 30779 1 71 106 ARG . 30779 1 72 107 ILE . 30779 1 73 108 LEU . 30779 1 74 109 ILE . 30779 1 75 110 VAL . 30779 1 76 111 ASN . 30779 1 77 112 GLY . 30779 1 78 113 ASP . 30779 1 79 114 THR . 30779 1 80 115 SER . 30779 1 81 116 SER . 30779 1 82 117 LYS . 30779 1 83 118 GLU . 30779 1 84 119 ASN . 30779 1 85 120 TYR . 30779 1 86 121 TYR . 30779 1 87 122 LYS . 30779 1 88 123 LYS . 30779 1 89 124 ASN . 30779 1 90 125 ARG . 30779 1 91 126 ILE . 30779 1 92 127 ALA . 30779 1 93 128 LYS . 30779 1 94 129 ALA . 30779 1 95 130 ASP . 30779 1 96 131 VAL . 30779 1 97 132 LYS . 30779 1 98 133 TYR . 30779 1 99 134 TYR . 30779 1 100 135 ASN . 30779 1 101 136 GLY . 30779 1 102 137 ASN . 30779 1 103 138 LYS . 30779 1 104 139 LEU . 30779 1 105 140 VAL . 30779 1 106 141 LEU . 30779 1 107 142 PHE . 30779 1 108 143 GLN . 30779 1 109 144 LYS . 30779 1 110 145 ILE . 30779 1 111 146 GLU . 30779 1 112 147 LEU . 30779 1 113 148 GLY . 30779 1 114 149 ASP . 30779 1 115 150 THR . 30779 1 116 151 TYR . 30779 1 117 152 THR . 30779 1 118 153 LYS . 30779 1 119 154 LYS . 30779 1 120 155 PRO . 30779 1 121 156 HIS . 30779 1 122 157 HIS . 30779 1 123 158 ILE . 30779 1 124 159 GLU . 30779 1 125 160 ILE . 30779 1 126 161 ASP . 30779 1 127 162 LYS . 30779 1 128 163 LYS . 30779 1 129 164 LEU . 30779 1 130 165 ASP . 30779 1 131 166 VAL . 30779 1 132 167 ASP . 30779 1 133 168 ARG . 30779 1 134 169 ILE . 30779 1 135 170 ASP . 30779 1 136 171 ILE . 30779 1 137 172 GLU . 30779 1 138 173 VAL . 30779 1 139 174 THR . 30779 1 140 175 GLU . 30779 1 141 176 VAL . 30779 1 142 177 HIS . 30779 1 143 178 GLN . 30779 1 144 179 GLY . 30779 1 145 180 GLN . 30779 1 146 181 ASN . 30779 1 147 182 LYS . 30779 1 148 183 ASP . 30779 1 149 184 ILE . 30779 1 150 185 LEU . 30779 1 151 186 ALA . 30779 1 152 187 LEU . 30779 1 153 188 SER . 30779 1 154 189 GLU . 30779 1 155 190 VAL . 30779 1 156 191 THR . 30779 1 157 192 PHE . 30779 1 158 193 GLY . 30779 1 159 194 ASN . 30779 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 . GLY 1 1 30779 1 . PRO 2 2 30779 1 . VAL 3 3 30779 1 . SER 4 4 30779 1 . GLY 5 5 30779 1 . LYS 6 6 30779 1 . GLU 7 7 30779 1 . ASN 8 8 30779 1 . LYS 9 9 30779 1 . LYS 10 10 30779 1 . SER 11 11 30779 1 . ASP 12 12 30779 1 . VAL 13 13 30779 1 . LYS 14 14 30779 1 . TYR 15 15 30779 1 . GLU 16 16 30779 1 . THR 17 17 30779 1 . THR 18 18 30779 1 . LYS 19 19 30779 1 . VAL 20 20 30779 1 . MET 21 21 30779 1 . GLU 22 22 30779 1 . ALA 23 23 30779 1 . ASN 24 24 30779 1 . ALA 25 25 30779 1 . THR 26 26 30779 1 . SER 27 27 30779 1 . SER 28 28 30779 1 . LYS 29 29 30779 1 . GLU 30 30 30779 1 . ASP 31 31 30779 1 . ASN 32 32 30779 1 . HIS 33 33 30779 1 . VAL 34 34 30779 1 . MET 35 35 30779 1 . HIS 36 36 30779 1 . THR 37 37 30779 1 . LEU 38 38 30779 1 . ASP 39 39 30779 1 . GLY 40 40 30779 1 . SER 41 41 30779 1 . MET 42 42 30779 1 . SER 43 43 30779 1 . THR 44 44 30779 1 . VAL 45 45 30779 1 . TRP 46 46 30779 1 . GLU 47 47 30779 1 . GLU 48 48 30779 1 . ASN 49 49 30779 1 . SER 50 50 30779 1 . PRO 51 51 30779 1 . GLY 52 52 30779 1 . GLY 53 53 30779 1 . GLY 54 54 30779 1 . VAL 55 55 30779 1 . GLY 56 56 30779 1 . GLU 57 57 30779 1 . VAL 58 58 30779 1 . LEU 59 59 30779 1 . SER 60 60 30779 1 . TYR 61 61 30779 1 . LYS 62 62 30779 1 . PHE 63 63 30779 1 . ALA 64 64 30779 1 . SER 65 65 30779 1 . PRO 66 66 30779 1 . MET 67 67 30779 1 . HIS 68 68 30779 1 . ILE 69 69 30779 1 . GLY 70 70 30779 1 . ARG 71 71 30779 1 . ILE 72 72 30779 1 . LEU 73 73 30779 1 . ILE 74 74 30779 1 . VAL 75 75 30779 1 . ASN 76 76 30779 1 . GLY 77 77 30779 1 . ASP 78 78 30779 1 . THR 79 79 30779 1 . SER 80 80 30779 1 . SER 81 81 30779 1 . LYS 82 82 30779 1 . GLU 83 83 30779 1 . ASN 84 84 30779 1 . TYR 85 85 30779 1 . TYR 86 86 30779 1 . LYS 87 87 30779 1 . LYS 88 88 30779 1 . ASN 89 89 30779 1 . ARG 90 90 30779 1 . ILE 91 91 30779 1 . ALA 92 92 30779 1 . LYS 93 93 30779 1 . ALA 94 94 30779 1 . ASP 95 95 30779 1 . VAL 96 96 30779 1 . LYS 97 97 30779 1 . TYR 98 98 30779 1 . TYR 99 99 30779 1 . ASN 100 100 30779 1 . GLY 101 101 30779 1 . ASN 102 102 30779 1 . LYS 103 103 30779 1 . LEU 104 104 30779 1 . VAL 105 105 30779 1 . LEU 106 106 30779 1 . PHE 107 107 30779 1 . GLN 108 108 30779 1 . LYS 109 109 30779 1 . ILE 110 110 30779 1 . GLU 111 111 30779 1 . LEU 112 112 30779 1 . GLY 113 113 30779 1 . ASP 114 114 30779 1 . THR 115 115 30779 1 . TYR 116 116 30779 1 . THR 117 117 30779 1 . LYS 118 118 30779 1 . LYS 119 119 30779 1 . PRO 120 120 30779 1 . HIS 121 121 30779 1 . HIS 122 122 30779 1 . ILE 123 123 30779 1 . GLU 124 124 30779 1 . ILE 125 125 30779 1 . ASP 126 126 30779 1 . LYS 127 127 30779 1 . LYS 128 128 30779 1 . LEU 129 129 30779 1 . ASP 130 130 30779 1 . VAL 131 131 30779 1 . ASP 132 132 30779 1 . ARG 133 133 30779 1 . ILE 134 134 30779 1 . ASP 135 135 30779 1 . ILE 136 136 30779 1 . GLU 137 137 30779 1 . VAL 138 138 30779 1 . THR 139 139 30779 1 . GLU 140 140 30779 1 . VAL 141 141 30779 1 . HIS 142 142 30779 1 . GLN 143 143 30779 1 . GLY 144 144 30779 1 . GLN 145 145 30779 1 . ASN 146 146 30779 1 . LYS 147 147 30779 1 . ASP 148 148 30779 1 . ILE 149 149 30779 1 . LEU 150 150 30779 1 . ALA 151 151 30779 1 . LEU 152 152 30779 1 . SER 153 153 30779 1 . GLU 154 154 30779 1 . VAL 155 155 30779 1 . THR 156 156 30779 1 . PHE 157 157 30779 1 . GLY 158 158 30779 1 . ASN 159 159 30779 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 30779 _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 . 1314 organism . 'Streptococcus pyogenes' 'Streptococcus pyogenes' . . Bacteria . Streptococcus pyogenes . . . . . . . . . . . 'nga, E0F66_06235, GQY31_00740, GTK53_00835' . 30779 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 30779 _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 BL21(DE3)' . . 469008 . . BL21(DE3) . . plasmid . . pET28 . . . 30779 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30779 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-13C; U-15N] NADase translocation domain, 20mM MES, 50mM NaCl, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _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 'NADase translocation domain' '[U-13C; U-15N]' . . 1 $entity_1 . . 1 . . mM . . . . 30779 1 2 MES 'natural abundance' . . . . . . 20 . . mM . . . . 30779 1 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 30779 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30779 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.56 mM [U-13C; U-15N; U-2H] NADase translocation domain, 20mM MES, 80mM NaCl, 0.5mM EDTA, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _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 'NADase translocation domain' '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 0.56 . . mM . . . . 30779 2 2 MES 'natural abundance' . . . . . . 20 . . mM . . . . 30779 2 3 NaCl 'natural abundance' . . . . . . 80 . . mM . . . . 30779 2 4 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 30779 2 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 30779 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 'ionic strength' 50 . mM 30779 1 pH 5.5 . pH 30779 1 pressure 1 . . 30779 1 temperature 303 . K 30779 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30779 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _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 'ionic strength' 80 . mM 30779 2 pH 5.5 . pH 30779 2 pressure 1 . . 30779 2 temperature 303 . K 30779 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30779 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30779 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30779 1 'structure calculation' . 30779 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30779 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 30779 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30779 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30779 _Software.ID 3 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 30779 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30779 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30779 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30779 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30779 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30779 _Software.ID 5 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30779 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30779 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 30779 _Software.ID 6 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30779 6 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 30779 6 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 30779 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30779 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30779 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 800 . . . 30779 1 2 NMR_spectrometer_2 Bruker 'AVANCE III HD' . 600 . . . 30779 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 30779 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 15N-edited NOESY-TROSY-HSQC' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30779 1 2 '3D 13C-edited NOESY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30779 1 3 '2D 1H-15N TROSY HSQC' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30779 1 4 '3D TROSY HNCA' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30779 1 5 '3D TROSY HNCACB' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30779 1 6 '3D TROSY HN(CA)CO' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30779 1 7 '3D TROSY HNCO' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30779 1 8 '3D TROSY HN(CO)CA' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30779 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 30779 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 0.000 external indirect 0.251449530 . . . . . 30779 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 external direct 1.0 . . . . . 30779 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.101329118 . . . . . 30779 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 30779 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D 15N-edited NOESY-TROSY-HSQC' . . . 30779 1 2 '3D 13C-edited NOESY' . . . 30779 1 3 '2D 1H-15N TROSY HSQC' . . . 30779 1 4 '3D TROSY HNCA' . . . 30779 1 5 '3D TROSY HNCACB' . . . 30779 1 6 '3D TROSY HN(CA)CO' . . . 30779 1 7 '3D TROSY HNCO' . . . 30779 1 8 '3D TROSY HN(CO)CA' . . . 30779 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 3 3 VAL H H 1 8.512 0.01 . 1 . . . . A 38 VAL H . 30779 1 2 . 1 . 1 3 3 VAL C C 13 176.128 0.05 . 1 . . . . A 38 VAL C . 30779 1 3 . 1 . 1 3 3 VAL CA C 13 61.987 0.05 . 1 . . . . A 38 VAL CA . 30779 1 4 . 1 . 1 3 3 VAL CB C 13 31.706 0.05 . 1 . . . . A 38 VAL CB . 30779 1 5 . 1 . 1 3 3 VAL N N 15 120.745 0.03 . 1 . . . . A 38 VAL N . 30779 1 6 . 1 . 1 4 4 SER H H 1 8.56 0.01 . 1 . . . . A 39 SER H . 30779 1 7 . 1 . 1 4 4 SER C C 13 174.97 0.05 . 1 . . . . A 39 SER C . 30779 1 8 . 1 . 1 4 4 SER CA C 13 57.928 0.05 . 1 . . . . A 39 SER CA . 30779 1 9 . 1 . 1 4 4 SER CB C 13 63.555 0.05 . 1 . . . . A 39 SER CB . 30779 1 10 . 1 . 1 4 4 SER N N 15 119.913 0.03 . 1 . . . . A 39 SER N . 30779 1 11 . 1 . 1 5 5 GLY H H 1 8.509 0.01 . 1 . . . . A 40 GLY H . 30779 1 12 . 1 . 1 5 5 GLY HA2 H 1 3.999 0.01 . 1 . . . . A 40 GLY HA2 . 30779 1 13 . 1 . 1 5 5 GLY C C 13 174.128 0.05 . 1 . . . . A 40 GLY C . 30779 1 14 . 1 . 1 5 5 GLY CA C 13 44.883 0.05 . 1 . . . . A 40 GLY CA . 30779 1 15 . 1 . 1 5 5 GLY N N 15 111.211 0.03 . 1 . . . . A 40 GLY N . 30779 1 16 . 1 . 1 6 6 LYS H H 1 8.199 0.01 . 1 . . . . A 41 LYS H . 30779 1 17 . 1 . 1 6 6 LYS HA H 1 4.74 0.01 . 1 . . . . A 41 LYS HA . 30779 1 18 . 1 . 1 6 6 LYS C C 13 176.654 0.05 . 1 . . . . A 41 LYS C . 30779 1 19 . 1 . 1 6 6 LYS CA C 13 55.833 0.05 . 1 . . . . A 41 LYS CA . 30779 1 20 . 1 . 1 6 6 LYS CB C 13 32.205 0.05 . 1 . . . . A 41 LYS CB . 30779 1 21 . 1 . 1 6 6 LYS N N 15 120.565 0.03 . 1 . . . . A 41 LYS N . 30779 1 22 . 1 . 1 7 7 GLU H H 1 8.541 0.01 . 1 . . . . A 42 GLU H . 30779 1 23 . 1 . 1 7 7 GLU C C 13 176.141 0.05 . 1 . . . . A 42 GLU C . 30779 1 24 . 1 . 1 7 7 GLU CA C 13 56.11 0.05 . 1 . . . . A 42 GLU CA . 30779 1 25 . 1 . 1 7 7 GLU CB C 13 29.254 0.05 . 1 . . . . A 42 GLU CB . 30779 1 26 . 1 . 1 7 7 GLU N N 15 121.422 0.03 . 1 . . . . A 42 GLU N . 30779 1 27 . 1 . 1 8 8 ASN H H 1 8.48 0.01 . 1 . . . . A 43 ASN H . 30779 1 28 . 1 . 1 8 8 ASN C C 13 174.97 0.05 . 1 . . . . A 43 ASN C . 30779 1 29 . 1 . 1 8 8 ASN CA C 13 52.82 0.05 . 1 . . . . A 43 ASN CA . 30779 1 30 . 1 . 1 8 8 ASN CB C 13 38.106 0.05 . 1 . . . . A 43 ASN CB . 30779 1 31 . 1 . 1 8 8 ASN N N 15 120.238 0.03 . 1 . . . . A 43 ASN N . 30779 1 32 . 1 . 1 9 9 LYS H H 1 8.405 0.01 . 1 . . . . A 44 LYS H . 30779 1 33 . 1 . 1 9 9 LYS HA H 1 4.649 0.01 . 1 . . . . A 44 LYS HA . 30779 1 34 . 1 . 1 9 9 LYS C C 13 174.247 0.05 . 1 . . . . A 44 LYS C . 30779 1 35 . 1 . 1 9 9 LYS CA C 13 54.93 0.05 . 1 . . . . A 44 LYS CA . 30779 1 36 . 1 . 1 9 9 LYS CB C 13 37.809 0.05 . 1 . . . . A 44 LYS CB . 30779 1 37 . 1 . 1 9 9 LYS N N 15 118.572 0.03 . 1 . . . . A 44 LYS N . 30779 1 38 . 1 . 1 10 10 LYS H H 1 8.337 0.01 . 1 . . . . A 45 LYS H . 30779 1 39 . 1 . 1 10 10 LYS HA H 1 4.295 0.01 . 1 . . . . A 45 LYS HA . 30779 1 40 . 1 . 1 10 10 LYS C C 13 176.436 0.05 . 1 . . . . A 45 LYS C . 30779 1 41 . 1 . 1 10 10 LYS CA C 13 55.813 0.05 . 1 . . . . A 45 LYS CA . 30779 1 42 . 1 . 1 10 10 LYS CB C 13 32.039 0.05 . 1 . . . . A 45 LYS CB . 30779 1 43 . 1 . 1 10 10 LYS N N 15 118.235 0.03 . 1 . . . . A 45 LYS N . 30779 1 44 . 1 . 1 11 11 SER H H 1 8.33 0.01 . 1 . . . . A 46 SER H . 30779 1 45 . 1 . 1 11 11 SER HA H 1 4.322 0.01 . 1 . . . . A 46 SER HA . 30779 1 46 . 1 . 1 11 11 SER C C 13 174.128 0.05 . 1 . . . . A 46 SER C . 30779 1 47 . 1 . 1 11 11 SER CA C 13 57.808 0.05 . 1 . . . . A 46 SER CA . 30779 1 48 . 1 . 1 11 11 SER CB C 13 63.79 0.05 . 1 . . . . A 46 SER CB . 30779 1 49 . 1 . 1 11 11 SER N N 15 116.757 0.03 . 1 . . . . A 46 SER N . 30779 1 50 . 1 . 1 12 12 ASP H H 1 8.417 0.01 . 1 . . . . A 47 ASP H . 30779 1 51 . 1 . 1 12 12 ASP C C 13 176.009 0.05 . 1 . . . . A 47 ASP C . 30779 1 52 . 1 . 1 12 12 ASP CA C 13 53.886 0.05 . 1 . . . . A 47 ASP CA . 30779 1 53 . 1 . 1 12 12 ASP N N 15 122.8 0.03 . 1 . . . . A 47 ASP N . 30779 1 54 . 1 . 1 13 13 VAL H H 1 8.001 0.01 . 1 . . . . A 48 VAL H . 30779 1 55 . 1 . 1 13 13 VAL HA H 1 4.02 0.01 . 1 . . . . A 48 VAL HA . 30779 1 56 . 1 . 1 13 13 VAL C C 13 175.859 0.05 . 1 . . . . A 48 VAL C . 30779 1 57 . 1 . 1 13 13 VAL CA C 13 61.94 0.05 . 1 . . . . A 48 VAL CA . 30779 1 58 . 1 . 1 13 13 VAL CB C 13 31.626 0.05 . 1 . . . . A 48 VAL CB . 30779 1 59 . 1 . 1 13 13 VAL N N 15 120.378 0.03 . 1 . . . . A 48 VAL N . 30779 1 60 . 1 . 1 14 14 LYS H H 1 8.404 0.01 . 1 . . . . A 49 LYS H . 30779 1 61 . 1 . 1 14 14 LYS CA C 13 54.825 0.05 . 1 . . . . A 49 LYS CA . 30779 1 62 . 1 . 1 14 14 LYS N N 15 123.656 0.03 . 1 . . . . A 49 LYS N . 30779 1 63 . 1 . 1 15 15 TYR C C 13 177.021 0.05 . 1 . . . . A 50 TYR C . 30779 1 64 . 1 . 1 15 15 TYR CA C 13 62.5 0.05 . 1 . . . . A 50 TYR CA . 30779 1 65 . 1 . 1 16 16 GLU H H 1 8.4 0.01 . 1 . . . . A 51 GLU H . 30779 1 66 . 1 . 1 16 16 GLU C C 13 176.308 0.05 . 1 . . . . A 51 GLU C . 30779 1 67 . 1 . 1 16 16 GLU CA C 13 61.866 0.05 . 1 . . . . A 51 GLU CA . 30779 1 68 . 1 . 1 16 16 GLU N N 15 120.463 0.03 . 1 . . . . A 51 GLU N . 30779 1 69 . 1 . 1 17 17 THR H H 1 8.484 0.01 . 1 . . . . A 52 THR H . 30779 1 70 . 1 . 1 17 17 THR HA H 1 4.736 0.01 . 1 . . . . A 52 THR HA . 30779 1 71 . 1 . 1 17 17 THR C C 13 175.049 0.05 . 1 . . . . A 52 THR C . 30779 1 72 . 1 . 1 17 17 THR CA C 13 58.002 0.05 . 1 . . . . A 52 THR CA . 30779 1 73 . 1 . 1 17 17 THR N N 15 119.607 0.03 . 1 . . . . A 52 THR N . 30779 1 74 . 1 . 1 20 20 VAL H H 1 8.14 0.01 . 1 . . . . A 55 VAL H . 30779 1 75 . 1 . 1 20 20 VAL C C 13 174.551 0.05 . 1 . . . . A 55 VAL C . 30779 1 76 . 1 . 1 20 20 VAL CA C 13 61.923 0.05 . 1 . . . . A 55 VAL CA . 30779 1 77 . 1 . 1 20 20 VAL N N 15 121.975 0.03 . 1 . . . . A 55 VAL N . 30779 1 78 . 1 . 1 21 21 MET H H 1 8.457 0.01 . 1 . . . . A 56 MET H . 30779 1 79 . 1 . 1 21 21 MET C C 13 176.136 0.05 . 1 . . . . A 56 MET C . 30779 1 80 . 1 . 1 21 21 MET CA C 13 54.856 0.05 . 1 . . . . A 56 MET CA . 30779 1 81 . 1 . 1 21 21 MET N N 15 123.976 0.03 . 1 . . . . A 56 MET N . 30779 1 82 . 1 . 1 22 22 GLU H H 1 8.423 0.01 . 1 . . . . A 57 GLU H . 30779 1 83 . 1 . 1 22 22 GLU C C 13 176.176 0.05 . 1 . . . . A 57 GLU C . 30779 1 84 . 1 . 1 22 22 GLU CA C 13 56.01 0.05 . 1 . . . . A 57 GLU CA . 30779 1 85 . 1 . 1 22 22 GLU CB C 13 29.414 0.05 . 1 . . . . A 57 GLU CB . 30779 1 86 . 1 . 1 22 22 GLU N N 15 122.457 0.03 . 1 . . . . A 57 GLU N . 30779 1 87 . 1 . 1 23 23 ALA H H 1 8.378 0.01 . 1 . . . . A 58 ALA H . 30779 1 88 . 1 . 1 23 23 ALA HA H 1 4.259 0.01 . 1 . . . . A 58 ALA HA . 30779 1 89 . 1 . 1 23 23 ALA C C 13 177.439 0.05 . 1 . . . . A 58 ALA C . 30779 1 90 . 1 . 1 23 23 ALA CA C 13 52.251 0.05 . 1 . . . . A 58 ALA CA . 30779 1 91 . 1 . 1 23 23 ALA CB C 13 18.527 0.05 . 1 . . . . A 58 ALA CB . 30779 1 92 . 1 . 1 23 23 ALA N N 15 124.973 0.03 . 1 . . . . A 58 ALA N . 30779 1 93 . 1 . 1 24 24 ASN H H 1 8.468 0.01 . 1 . . . . A 59 ASN H . 30779 1 94 . 1 . 1 24 24 ASN C C 13 174.996 0.05 . 1 . . . . A 59 ASN C . 30779 1 95 . 1 . 1 24 24 ASN CA C 13 52.71 0.05 . 1 . . . . A 59 ASN CA . 30779 1 96 . 1 . 1 24 24 ASN CB C 13 38.047 0.05 . 1 . . . . A 59 ASN CB . 30779 1 97 . 1 . 1 24 24 ASN N N 15 117.518 0.03 . 1 . . . . A 59 ASN N . 30779 1 98 . 1 . 1 25 25 ALA H H 1 8.286 0.01 . 1 . . . . A 60 ALA H . 30779 1 99 . 1 . 1 25 25 ALA HA H 1 4.359 0.01 . 1 . . . . A 60 ALA HA . 30779 1 100 . 1 . 1 25 25 ALA C C 13 177.996 0.05 . 1 . . . . A 60 ALA C . 30779 1 101 . 1 . 1 25 25 ALA CA C 13 52.416 0.05 . 1 . . . . A 60 ALA CA . 30779 1 102 . 1 . 1 25 25 ALA CB C 13 18.491 0.05 . 1 . . . . A 60 ALA CB . 30779 1 103 . 1 . 1 25 25 ALA N N 15 124.115 0.03 . 1 . . . . A 60 ALA N . 30779 1 104 . 1 . 1 26 26 THR H H 1 8.164 0.01 . 1 . . . . A 61 THR H . 30779 1 105 . 1 . 1 26 26 THR C C 13 174.656 0.05 . 1 . . . . A 61 THR C . 30779 1 106 . 1 . 1 26 26 THR CA C 13 61.423 0.05 . 1 . . . . A 61 THR CA . 30779 1 107 . 1 . 1 26 26 THR CB C 13 69.192 0.05 . 1 . . . . A 61 THR CB . 30779 1 108 . 1 . 1 26 26 THR N N 15 112.711 0.03 . 1 . . . . A 61 THR N . 30779 1 109 . 1 . 1 27 27 SER H H 1 8.273 0.01 . 1 . . . . A 62 SER H . 30779 1 110 . 1 . 1 27 27 SER C C 13 174.498 0.05 . 1 . . . . A 62 SER C . 30779 1 111 . 1 . 1 27 27 SER CA C 13 57.955 0.05 . 1 . . . . A 62 SER CA . 30779 1 112 . 1 . 1 27 27 SER CB C 13 63.707 0.05 . 1 . . . . A 62 SER CB . 30779 1 113 . 1 . 1 27 27 SER N N 15 117.635 0.03 . 1 . . . . A 62 SER N . 30779 1 114 . 1 . 1 28 28 SER H H 1 8.384 0.01 . 1 . . . . A 63 SER H . 30779 1 115 . 1 . 1 28 28 SER HA H 1 4.519 0.01 . 1 . . . . A 63 SER HA . 30779 1 116 . 1 . 1 28 28 SER C C 13 174.496 0.05 . 1 . . . . A 63 SER C . 30779 1 117 . 1 . 1 28 28 SER CA C 13 57.918 0.05 . 1 . . . . A 63 SER CA . 30779 1 118 . 1 . 1 28 28 SER CB C 13 63.457 0.05 . 1 . . . . A 63 SER CB . 30779 1 119 . 1 . 1 28 28 SER N N 15 117.926 0.03 . 1 . . . . A 63 SER N . 30779 1 120 . 1 . 1 29 29 LYS H H 1 8.368 0.01 . 1 . . . . A 64 LYS H . 30779 1 121 . 1 . 1 29 29 LYS HA H 1 4.481 0.01 . 1 . . . . A 64 LYS HA . 30779 1 122 . 1 . 1 29 29 LYS C C 13 176.496 0.05 . 1 . . . . A 64 LYS C . 30779 1 123 . 1 . 1 29 29 LYS CA C 13 56.017 0.05 . 1 . . . . A 64 LYS CA . 30779 1 124 . 1 . 1 29 29 LYS CB C 13 32.096 0.05 . 1 . . . . A 64 LYS CB . 30779 1 125 . 1 . 1 29 29 LYS N N 15 123.252 0.03 . 1 . . . . A 64 LYS N . 30779 1 126 . 1 . 1 30 30 GLU H H 1 8.381 0.01 . 1 . . . . A 65 GLU H . 30779 1 127 . 1 . 1 30 30 GLU HA H 1 4.336 0.01 . 1 . . . . A 65 GLU HA . 30779 1 128 . 1 . 1 30 30 GLU C C 13 175.996 0.05 . 1 . . . . A 65 GLU C . 30779 1 129 . 1 . 1 30 30 GLU CA C 13 55.98 0.05 . 1 . . . . A 65 GLU CA . 30779 1 130 . 1 . 1 30 30 GLU CB C 13 29.296 0.05 . 1 . . . . A 65 GLU CB . 30779 1 131 . 1 . 1 30 30 GLU N N 15 121.483 0.03 . 1 . . . . A 65 GLU N . 30779 1 132 . 1 . 1 31 31 ASP H H 1 8.296 0.01 . 1 . . . . A 66 ASP H . 30779 1 133 . 1 . 1 31 31 ASP HA H 1 4.256 0.01 . 1 . . . . A 66 ASP HA . 30779 1 134 . 1 . 1 31 31 ASP C C 13 175.667 0.05 . 1 . . . . A 66 ASP C . 30779 1 135 . 1 . 1 31 31 ASP CA C 13 53.739 0.05 . 1 . . . . A 66 ASP CA . 30779 1 136 . 1 . 1 31 31 ASP CB C 13 40.434 0.05 . 1 . . . . A 66 ASP CB . 30779 1 137 . 1 . 1 31 31 ASP N N 15 121.36 0.03 . 1 . . . . A 66 ASP N . 30779 1 138 . 1 . 1 32 32 ASN H H 1 8.334 0.01 . 1 . . . . A 67 ASN H . 30779 1 139 . 1 . 1 32 32 ASN HA H 1 4.573 0.01 . 1 . . . . A 67 ASN HA . 30779 1 140 . 1 . 1 32 32 ASN C C 13 174.947 0.05 . 1 . . . . A 67 ASN C . 30779 1 141 . 1 . 1 32 32 ASN CA C 13 52.864 0.05 . 1 . . . . A 67 ASN CA . 30779 1 142 . 1 . 1 32 32 ASN CB C 13 37.94 0.05 . 1 . . . . A 67 ASN CB . 30779 1 143 . 1 . 1 32 32 ASN N N 15 118.909 0.03 . 1 . . . . A 67 ASN N . 30779 1 144 . 1 . 1 33 33 HIS H H 1 8.313 0.01 . 1 . . . . A 68 HIS H . 30779 1 145 . 1 . 1 33 33 HIS HA H 1 4.705 0.01 . 1 . . . . A 68 HIS HA . 30779 1 146 . 1 . 1 33 33 HIS C C 13 176.523 0.05 . 1 . . . . A 68 HIS C . 30779 1 147 . 1 . 1 33 33 HIS CA C 13 55.833 0.05 . 1 . . . . A 68 HIS CA . 30779 1 148 . 1 . 1 33 33 HIS CB C 13 32.122 0.05 . 1 . . . . A 68 HIS CB . 30779 1 149 . 1 . 1 33 33 HIS N N 15 122.032 0.03 . 1 . . . . A 68 HIS N . 30779 1 150 . 1 . 1 34 34 VAL H H 1 8.403 0.01 . 1 . . . . A 69 VAL H . 30779 1 151 . 1 . 1 34 34 VAL HA H 1 4.322 0.01 . 1 . . . . A 69 VAL HA . 30779 1 152 . 1 . 1 34 34 VAL C C 13 174.894 0.05 . 1 . . . . A 69 VAL C . 30779 1 153 . 1 . 1 34 34 VAL N N 15 122.884 0.03 . 1 . . . . A 69 VAL N . 30779 1 154 . 1 . 1 35 35 MET H H 1 8.323 0.01 . 1 . . . . A 70 MET H . 30779 1 155 . 1 . 1 35 35 MET C C 13 175.43 0.05 . 1 . . . . A 70 MET C . 30779 1 156 . 1 . 1 35 35 MET CA C 13 54.168 0.05 . 1 . . . . A 70 MET CA . 30779 1 157 . 1 . 1 35 35 MET N N 15 124.453 0.03 . 1 . . . . A 70 MET N . 30779 1 158 . 1 . 1 36 36 HIS H H 1 8.687 0.01 . 1 . . . . A 71 HIS H . 30779 1 159 . 1 . 1 36 36 HIS CA C 13 53.965 0.05 . 1 . . . . A 71 HIS CA . 30779 1 160 . 1 . 1 36 36 HIS N N 15 121.764 0.03 . 1 . . . . A 71 HIS N . 30779 1 161 . 1 . 1 38 38 LEU C C 13 175.902 0.05 . 1 . . . . A 73 LEU C . 30779 1 162 . 1 . 1 38 38 LEU CA C 13 54.1 0.05 . 1 . . . . A 73 LEU CA . 30779 1 163 . 1 . 1 39 39 ASP H H 1 8.364 0.01 . 1 . . . . A 74 ASP H . 30779 1 164 . 1 . 1 39 39 ASP HA H 1 4.552 0.01 . 1 . . . . A 74 ASP HA . 30779 1 165 . 1 . 1 39 39 ASP C C 13 176.902 0.05 . 1 . . . . A 74 ASP C . 30779 1 166 . 1 . 1 39 39 ASP CA C 13 53.233 0.05 . 1 . . . . A 74 ASP CA . 30779 1 167 . 1 . 1 39 39 ASP CB C 13 40.217 0.05 . 1 . . . . A 74 ASP CB . 30779 1 168 . 1 . 1 39 39 ASP N N 15 120.674 0.03 . 1 . . . . A 74 ASP N . 30779 1 169 . 1 . 1 40 40 GLY H H 1 8.432 0.01 . 1 . . . . A 75 GLY H . 30779 1 170 . 1 . 1 40 40 GLY HA2 H 1 4.066 0.01 . 1 . . . . A 75 GLY HA2 . 30779 1 171 . 1 . 1 40 40 GLY C C 13 173.914 0.05 . 1 . . . . A 75 GLY C . 30779 1 172 . 1 . 1 40 40 GLY CA C 13 45.577 0.05 . 1 . . . . A 75 GLY CA . 30779 1 173 . 1 . 1 40 40 GLY N N 15 110.502 0.03 . 1 . . . . A 75 GLY N . 30779 1 174 . 1 . 1 41 41 SER H H 1 8.562 0.01 . 1 . . . . A 76 SER H . 30779 1 175 . 1 . 1 41 41 SER HA H 1 4.573 0.01 . 1 . . . . A 76 SER HA . 30779 1 176 . 1 . 1 41 41 SER CA C 13 59.141 0.05 . 1 . . . . A 76 SER CA . 30779 1 177 . 1 . 1 41 41 SER N N 15 115.408 0.03 . 1 . . . . A 76 SER N . 30779 1 178 . 1 . 1 42 42 MET H H 1 8.148 0.01 . 1 . . . . A 77 MET H . 30779 1 179 . 1 . 1 42 42 MET C C 13 175.33 0.05 . 1 . . . . A 77 MET C . 30779 1 180 . 1 . 1 42 42 MET CA C 13 54.385 0.05 . 1 . . . . A 77 MET CA . 30779 1 181 . 1 . 1 42 42 MET N N 15 121.35 0.03 . 1 . . . . A 77 MET N . 30779 1 182 . 1 . 1 43 43 SER H H 1 8.576 0.01 . 1 . . . . A 78 SER H . 30779 1 183 . 1 . 1 43 43 SER HA H 1 4.794 0.01 . 1 . . . . A 78 SER HA . 30779 1 184 . 1 . 1 43 43 SER C C 13 174.483 0.05 . 1 . . . . A 78 SER C . 30779 1 185 . 1 . 1 43 43 SER CA C 13 58.222 0.05 . 1 . . . . A 78 SER CA . 30779 1 186 . 1 . 1 43 43 SER CB C 13 63.665 0.05 . 1 . . . . A 78 SER CB . 30779 1 187 . 1 . 1 43 43 SER N N 15 117.596 0.03 . 1 . . . . A 78 SER N . 30779 1 188 . 1 . 1 44 44 THR H H 1 8.289 0.01 . 1 . . . . A 79 THR H . 30779 1 189 . 1 . 1 44 44 THR CA C 13 60.39 0.05 . 1 . . . . A 79 THR CA . 30779 1 190 . 1 . 1 44 44 THR CB C 13 64.932 0.05 . 1 . . . . A 79 THR CB . 30779 1 191 . 1 . 1 44 44 THR N N 15 116.541 0.03 . 1 . . . . A 79 THR N . 30779 1 192 . 1 . 1 45 45 VAL H H 1 8.897 0.01 . 1 . . . . A 80 VAL H . 30779 1 193 . 1 . 1 45 45 VAL HA H 1 4.544 0.01 . 1 . . . . A 80 VAL HA . 30779 1 194 . 1 . 1 45 45 VAL C C 13 177.239 0.05 . 1 . . . . A 80 VAL C . 30779 1 195 . 1 . 1 45 45 VAL CB C 13 31.919 0.05 . 1 . . . . A 80 VAL CB . 30779 1 196 . 1 . 1 46 46 TRP H H 1 8.361 0.01 . 1 . . . . A 81 TRP H . 30779 1 197 . 1 . 1 46 46 TRP C C 13 175.066 0.05 . 1 . . . . A 81 TRP C . 30779 1 198 . 1 . 1 46 46 TRP CA C 13 52.716 0.05 . 1 . . . . A 81 TRP CA . 30779 1 199 . 1 . 1 46 46 TRP N N 15 117.214 0.03 . 1 . . . . A 81 TRP N . 30779 1 200 . 1 . 1 47 47 GLU H H 1 8.51 0.01 . 1 . . . . A 82 GLU H . 30779 1 201 . 1 . 1 47 47 GLU HA H 1 4.652 0.01 . 1 . . . . A 82 GLU HA . 30779 1 202 . 1 . 1 47 47 GLU C C 13 174.378 0.05 . 1 . . . . A 82 GLU C . 30779 1 203 . 1 . 1 47 47 GLU CA C 13 55.393 0.05 . 1 . . . . A 82 GLU CA . 30779 1 204 . 1 . 1 47 47 GLU CB C 13 27.966 0.05 . 1 . . . . A 82 GLU CB . 30779 1 205 . 1 . 1 47 47 GLU N N 15 118.462 0.03 . 1 . . . . A 82 GLU N . 30779 1 206 . 1 . 1 48 48 GLU H H 1 8.046 0.01 . 1 . . . . A 83 GLU H . 30779 1 207 . 1 . 1 48 48 GLU C C 13 175.795 0.05 . 1 . . . . A 83 GLU C . 30779 1 208 . 1 . 1 48 48 GLU CA C 13 62.007 0.05 . 1 . . . . A 83 GLU CA . 30779 1 209 . 1 . 1 48 48 GLU CB C 13 31.706 0.05 . 1 . . . . A 83 GLU CB . 30779 1 210 . 1 . 1 48 48 GLU N N 15 120.63 0.03 . 1 . . . . A 83 GLU N . 30779 1 211 . 1 . 1 49 49 ASN H H 1 8.32 0.01 . 1 . . . . A 84 ASN H . 30779 1 212 . 1 . 1 49 49 ASN HA H 1 4.269 0.01 . 1 . . . . A 84 ASN HA . 30779 1 213 . 1 . 1 49 49 ASN C C 13 176.049 0.05 . 1 . . . . A 84 ASN C . 30779 1 214 . 1 . 1 49 49 ASN CA C 13 55.613 0.05 . 1 . . . . A 84 ASN CA . 30779 1 215 . 1 . 1 49 49 ASN N N 15 124.691 0.03 . 1 . . . . A 84 ASN N . 30779 1 216 . 1 . 1 51 51 PRO HA H 1 4.395 0.01 . 1 . . . . A 86 PRO HA . 30779 1 217 . 1 . 1 52 52 GLY H H 1 8.39 0.01 . 1 . . . . A 87 GLY H . 30779 1 218 . 1 . 1 52 52 GLY HA2 H 1 4.073 0.01 . 1 . . . . A 87 GLY HA2 . 30779 1 219 . 1 . 1 52 52 GLY C C 13 176.72 0.05 . 1 . . . . A 87 GLY C . 30779 1 220 . 1 . 1 52 52 GLY CA C 13 44.92 0.05 . 1 . . . . A 87 GLY CA . 30779 1 221 . 1 . 1 52 52 GLY N N 15 109.235 0.03 . 1 . . . . A 87 GLY N . 30779 1 222 . 1 . 1 53 53 GLY H H 1 8.587 0.01 . 1 . . . . A 88 GLY H . 30779 1 223 . 1 . 1 53 53 GLY HA2 H 1 3.898 0.01 . 1 . . . . A 88 GLY HA2 . 30779 1 224 . 1 . 1 53 53 GLY HA3 H 1 3.622 0.01 . 1 . . . . A 88 GLY HA3 . 30779 1 225 . 1 . 1 53 53 GLY C C 13 172.693 0.05 . 1 . . . . A 88 GLY C . 30779 1 226 . 1 . 1 53 53 GLY CA C 13 46.022 0.05 . 1 . . . . A 88 GLY CA . 30779 1 227 . 1 . 1 53 53 GLY N N 15 109.477 0.03 . 1 . . . . A 88 GLY N . 30779 1 228 . 1 . 1 54 54 GLY H H 1 8.007 0.01 . 1 . . . . A 89 GLY H . 30779 1 229 . 1 . 1 54 54 GLY HA2 H 1 4.469 0.01 . 1 . . . . A 89 GLY HA2 . 30779 1 230 . 1 . 1 54 54 GLY C C 13 173.943 0.05 . 1 . . . . A 89 GLY C . 30779 1 231 . 1 . 1 54 54 GLY CA C 13 44.013 0.05 . 1 . . . . A 89 GLY CA . 30779 1 232 . 1 . 1 54 54 GLY N N 15 103.896 0.03 . 1 . . . . A 89 GLY N . 30779 1 233 . 1 . 1 55 55 VAL H H 1 7.046 0.01 . 1 . . . . A 90 VAL H . 30779 1 234 . 1 . 1 55 55 VAL HA H 1 4.3 0.01 . 1 . . . . A 90 VAL HA . 30779 1 235 . 1 . 1 55 55 VAL C C 13 177.84 0.05 . 1 . . . . A 90 VAL C . 30779 1 236 . 1 . 1 55 55 VAL CA C 13 65.13 0.05 . 1 . . . . A 90 VAL CA . 30779 1 237 . 1 . 1 55 55 VAL CB C 13 30.127 0.05 . 1 . . . . A 90 VAL CB . 30779 1 238 . 1 . 1 55 55 VAL N N 15 118.899 0.03 . 1 . . . . A 90 VAL N . 30779 1 239 . 1 . 1 56 56 GLY H H 1 8.945 0.01 . 1 . . . . A 91 GLY H . 30779 1 240 . 1 . 1 56 56 GLY HA2 H 1 3.829 0.01 . 1 . . . . A 91 GLY HA2 . 30779 1 241 . 1 . 1 56 56 GLY HA3 H 1 3.277 0.01 . 1 . . . . A 91 GLY HA3 . 30779 1 242 . 1 . 1 56 56 GLY C C 13 173.878 0.05 . 1 . . . . A 91 GLY C . 30779 1 243 . 1 . 1 56 56 GLY CA C 13 44.589 0.05 . 1 . . . . A 91 GLY CA . 30779 1 244 . 1 . 1 56 56 GLY N N 15 117.388 0.03 . 1 . . . . A 91 GLY N . 30779 1 245 . 1 . 1 57 57 GLU H H 1 7.855 0.01 . 1 . . . . A 92 GLU H . 30779 1 246 . 1 . 1 57 57 GLU HA H 1 4.502 0.01 . 1 . . . . A 92 GLU HA . 30779 1 247 . 1 . 1 57 57 GLU CA C 13 55.373 0.05 . 1 . . . . A 92 GLU CA . 30779 1 248 . 1 . 1 57 57 GLU N N 15 120.051 0.03 . 1 . . . . A 92 GLU N . 30779 1 249 . 1 . 1 58 58 VAL H H 1 8.402 0.01 . 1 . . . . A 93 VAL H . 30779 1 250 . 1 . 1 58 58 VAL HA H 1 4.786 0.01 . 1 . . . . A 93 VAL HA . 30779 1 251 . 1 . 1 58 58 VAL C C 13 174.95 0.05 . 1 . . . . A 93 VAL C . 30779 1 252 . 1 . 1 58 58 VAL CA C 13 60.377 0.05 . 1 . . . . A 93 VAL CA . 30779 1 253 . 1 . 1 58 58 VAL CB C 13 32.872 0.05 . 1 . . . . A 93 VAL CB . 30779 1 254 . 1 . 1 58 58 VAL N N 15 120.921 0.03 . 1 . . . . A 93 VAL N . 30779 1 255 . 1 . 1 59 59 LEU H H 1 9.126 0.01 . 1 . . . . A 94 LEU H . 30779 1 256 . 1 . 1 59 59 LEU CA C 13 53.629 0.05 . 1 . . . . A 94 LEU CA . 30779 1 257 . 1 . 1 59 59 LEU CB C 13 40.421 0.05 . 1 . . . . A 94 LEU CB . 30779 1 258 . 1 . 1 59 59 LEU N N 15 130.569 0.03 . 1 . . . . A 94 LEU N . 30779 1 259 . 1 . 1 60 60 SER HA H 1 5.262 0.01 . 1 . . . . A 95 SER HA . 30779 1 260 . 1 . 1 60 60 SER C C 13 172.963 0.05 . 1 . . . . A 95 SER C . 30779 1 261 . 1 . 1 60 60 SER CA C 13 55.88 0.05 . 1 . . . . A 95 SER CA . 30779 1 262 . 1 . 1 61 61 TYR H H 1 9.452 0.01 . 1 . . . . A 96 TYR H . 30779 1 263 . 1 . 1 61 61 TYR HA H 1 4.439 0.01 . 1 . . . . A 96 TYR HA . 30779 1 264 . 1 . 1 61 61 TYR C C 13 173.937 0.05 . 1 . . . . A 96 TYR C . 30779 1 265 . 1 . 1 61 61 TYR CA C 13 57.012 0.05 . 1 . . . . A 96 TYR CA . 30779 1 266 . 1 . 1 61 61 TYR CB C 13 38.522 0.05 . 1 . . . . A 96 TYR CB . 30779 1 267 . 1 . 1 61 61 TYR N N 15 128.617 0.03 . 1 . . . . A 96 TYR N . 30779 1 268 . 1 . 1 62 62 LYS H H 1 8.223 0.01 . 1 . . . . A 97 LYS H . 30779 1 269 . 1 . 1 62 62 LYS HA H 1 4.644 0.01 . 1 . . . . A 97 LYS HA . 30779 1 270 . 1 . 1 62 62 LYS C C 13 175.687 0.05 . 1 . . . . A 97 LYS C . 30779 1 271 . 1 . 1 62 62 LYS CA C 13 54.321 0.05 . 1 . . . . A 97 LYS CA . 30779 1 272 . 1 . 1 62 62 LYS CB C 13 33.951 0.05 . 1 . . . . A 97 LYS CB . 30779 1 273 . 1 . 1 62 62 LYS N N 15 120.947 0.03 . 1 . . . . A 97 LYS N . 30779 1 274 . 1 . 1 63 63 PHE H H 1 8.166 0.01 . 1 . . . . A 98 PHE H . 30779 1 275 . 1 . 1 63 63 PHE HA H 1 4.906 0.01 . 1 . . . . A 98 PHE HA . 30779 1 276 . 1 . 1 63 63 PHE C C 13 175.849 0.05 . 1 . . . . A 98 PHE C . 30779 1 277 . 1 . 1 63 63 PHE CA C 13 55.213 0.05 . 1 . . . . A 98 PHE CA . 30779 1 278 . 1 . 1 63 63 PHE CB C 13 40.236 0.05 . 1 . . . . A 98 PHE CB . 30779 1 279 . 1 . 1 63 63 PHE N N 15 122.907 0.03 . 1 . . . . A 98 PHE N . 30779 1 280 . 1 . 1 64 64 ALA H H 1 8.969 0.01 . 1 . . . . A 99 ALA H . 30779 1 281 . 1 . 1 64 64 ALA HA H 1 4.121 0.01 . 1 . . . . A 99 ALA HA . 30779 1 282 . 1 . 1 64 64 ALA C C 13 177.299 0.05 . 1 . . . . A 99 ALA C . 30779 1 283 . 1 . 1 64 64 ALA CA C 13 54.033 0.05 . 1 . . . . A 99 ALA CA . 30779 1 284 . 1 . 1 64 64 ALA CB C 13 17.864 0.05 . 1 . . . . A 99 ALA CB . 30779 1 285 . 1 . 1 64 64 ALA N N 15 124.224 0.03 . 1 . . . . A 99 ALA N . 30779 1 286 . 1 . 1 65 65 SER H H 1 7.786 0.01 . 1 . . . . A 100 SER H . 30779 1 287 . 1 . 1 65 65 SER C C 13 170.746 0.05 . 1 . . . . A 100 SER C . 30779 1 288 . 1 . 1 65 65 SER CA C 13 55.41 0.05 . 1 . . . . A 100 SER CA . 30779 1 289 . 1 . 1 65 65 SER CB C 13 63.251 0.05 . 1 . . . . A 100 SER CB . 30779 1 290 . 1 . 1 65 65 SER N N 15 110.449 0.03 . 1 . . . . A 100 SER N . 30779 1 291 . 1 . 1 66 66 PRO HA H 1 4.248 0.01 . 1 . . . . A 101 PRO HA . 30779 1 292 . 1 . 1 66 66 PRO C C 13 176.115 0.05 . 1 . . . . A 101 PRO C . 30779 1 293 . 1 . 1 66 66 PRO CA C 13 63.036 0.05 . 1 . . . . A 101 PRO CA . 30779 1 294 . 1 . 1 66 66 PRO CB C 13 30.633 0.05 . 1 . . . . A 101 PRO CB . 30779 1 295 . 1 . 1 67 67 MET H H 1 8.892 0.01 . 1 . . . . A 102 MET H . 30779 1 296 . 1 . 1 67 67 MET HA H 1 4.599 0.01 . 1 . . . . A 102 MET HA . 30779 1 297 . 1 . 1 67 67 MET C C 13 174.259 0.05 . 1 . . . . A 102 MET C . 30779 1 298 . 1 . 1 67 67 MET CA C 13 53.078 0.05 . 1 . . . . A 102 MET CA . 30779 1 299 . 1 . 1 67 67 MET CB C 13 34.524 0.05 . 1 . . . . A 102 MET CB . 30779 1 300 . 1 . 1 67 67 MET N N 15 123.429 0.03 . 1 . . . . A 102 MET N . 30779 1 301 . 1 . 1 68 68 HIS H H 1 8.575 0.01 . 1 . . . . A 103 HIS H . 30779 1 302 . 1 . 1 68 68 HIS HA H 1 5.237 0.01 . 1 . . . . A 103 HIS HA . 30779 1 303 . 1 . 1 68 68 HIS C C 13 174.009 0.05 . 1 . . . . A 103 HIS C . 30779 1 304 . 1 . 1 68 68 HIS CA C 13 54.044 0.05 . 1 . . . . A 103 HIS CA . 30779 1 305 . 1 . 1 68 68 HIS CB C 13 27.155 0.05 . 1 . . . . A 103 HIS CB . 30779 1 306 . 1 . 1 68 68 HIS N N 15 122.173 0.03 . 1 . . . . A 103 HIS N . 30779 1 307 . 1 . 1 69 69 ILE H H 1 8.546 0.01 . 1 . . . . A 104 ILE H . 30779 1 308 . 1 . 1 69 69 ILE HA H 1 4.339 0.01 . 1 . . . . A 104 ILE HA . 30779 1 309 . 1 . 1 69 69 ILE C C 13 173.811 0.05 . 1 . . . . A 104 ILE C . 30779 1 310 . 1 . 1 69 69 ILE CA C 13 59.288 0.05 . 1 . . . . A 104 ILE CA . 30779 1 311 . 1 . 1 69 69 ILE CB C 13 39.187 0.05 . 1 . . . . A 104 ILE CB . 30779 1 312 . 1 . 1 69 69 ILE N N 15 125.991 0.03 . 1 . . . . A 104 ILE N . 30779 1 313 . 1 . 1 70 70 GLY H H 1 8.833 0.01 . 1 . . . . A 105 GLY H . 30779 1 314 . 1 . 1 70 70 GLY HA2 H 1 3.706 0.01 . 1 . . . . A 105 GLY HA2 . 30779 1 315 . 1 . 1 70 70 GLY C C 13 173.679 0.05 . 1 . . . . A 105 GLY C . 30779 1 316 . 1 . 1 70 70 GLY CA C 13 44.773 0.05 . 1 . . . . A 105 GLY CA . 30779 1 317 . 1 . 1 70 70 GLY N N 15 109.519 0.03 . 1 . . . . A 105 GLY N . 30779 1 318 . 1 . 1 71 71 ARG H H 1 7.959 0.01 . 1 . . . . A 106 ARG H . 30779 1 319 . 1 . 1 71 71 ARG HA H 1 5.279 0.01 . 1 . . . . A 106 ARG HA . 30779 1 320 . 1 . 1 71 71 ARG C C 13 173.626 0.05 . 1 . . . . A 106 ARG C . 30779 1 321 . 1 . 1 71 71 ARG CA C 13 54.745 0.05 . 1 . . . . A 106 ARG CA . 30779 1 322 . 1 . 1 71 71 ARG CB C 13 32.039 0.05 . 1 . . . . A 106 ARG CB . 30779 1 323 . 1 . 1 71 71 ARG N N 15 118.572 0.03 . 1 . . . . A 106 ARG N . 30779 1 324 . 1 . 1 72 72 ILE H H 1 8.756 0.01 . 1 . . . . A 107 ILE H . 30779 1 325 . 1 . 1 72 72 ILE HA H 1 4.537 0.01 . 1 . . . . A 107 ILE HA . 30779 1 326 . 1 . 1 72 72 ILE C C 13 174.114 0.05 . 1 . . . . A 107 ILE C . 30779 1 327 . 1 . 1 72 72 ILE CA C 13 60.059 0.05 . 1 . . . . A 107 ILE CA . 30779 1 328 . 1 . 1 72 72 ILE CB C 13 39.852 0.05 . 1 . . . . A 107 ILE CB . 30779 1 329 . 1 . 1 72 72 ILE N N 15 120.509 0.03 . 1 . . . . A 107 ILE N . 30779 1 330 . 1 . 1 73 73 LEU H H 1 8.822 0.01 . 1 . . . . A 108 LEU H . 30779 1 331 . 1 . 1 73 73 LEU HA H 1 5.122 0.01 . 1 . . . . A 108 LEU HA . 30779 1 332 . 1 . 1 73 73 LEU C C 13 175.588 0.05 . 1 . . . . A 108 LEU C . 30779 1 333 . 1 . 1 73 73 LEU CA C 13 52.931 0.05 . 1 . . . . A 108 LEU CA . 30779 1 334 . 1 . 1 73 73 LEU CB C 13 41.348 0.05 . 1 . . . . A 108 LEU CB . 30779 1 335 . 1 . 1 73 73 LEU N N 15 127.077 0.03 . 1 . . . . A 108 LEU N . 30779 1 336 . 1 . 1 74 74 ILE H H 1 8.429 0.01 . 1 . . . . A 109 ILE H . 30779 1 337 . 1 . 1 74 74 ILE HA H 1 4.802 0.01 . 1 . . . . A 109 ILE HA . 30779 1 338 . 1 . 1 74 74 ILE C C 13 175.713 0.05 . 1 . . . . A 109 ILE C . 30779 1 339 . 1 . 1 74 74 ILE CA C 13 59.141 0.05 . 1 . . . . A 109 ILE CA . 30779 1 340 . 1 . 1 74 74 ILE CB C 13 41.301 0.05 . 1 . . . . A 109 ILE CB . 30779 1 341 . 1 . 1 74 74 ILE N N 15 119.815 0.03 . 1 . . . . A 109 ILE N . 30779 1 342 . 1 . 1 75 75 VAL H H 1 9.347 0.01 . 1 . . . . A 110 VAL H . 30779 1 343 . 1 . 1 75 75 VAL HA H 1 4.563 0.01 . 1 . . . . A 110 VAL HA . 30779 1 344 . 1 . 1 75 75 VAL C C 13 174.934 0.05 . 1 . . . . A 110 VAL C . 30779 1 345 . 1 . 1 75 75 VAL CA C 13 61.639 0.05 . 1 . . . . A 110 VAL CA . 30779 1 346 . 1 . 1 75 75 VAL CB C 13 29.795 0.05 . 1 . . . . A 110 VAL CB . 30779 1 347 . 1 . 1 75 75 VAL N N 15 130.446 0.03 . 1 . . . . A 110 VAL N . 30779 1 348 . 1 . 1 76 76 ASN H H 1 8.268 0.01 . 1 . . . . A 111 ASN H . 30779 1 349 . 1 . 1 76 76 ASN C C 13 175.575 0.05 . 1 . . . . A 111 ASN C . 30779 1 350 . 1 . 1 76 76 ASN CA C 13 51.938 0.05 . 1 . . . . A 111 ASN CA . 30779 1 351 . 1 . 1 76 76 ASN CB C 13 40.184 0.05 . 1 . . . . A 111 ASN CB . 30779 1 352 . 1 . 1 76 76 ASN N N 15 126.726 0.03 . 1 . . . . A 111 ASN N . 30779 1 353 . 1 . 1 77 77 GLY H H 1 7.337 0.01 . 1 . . . . A 112 GLY H . 30779 1 354 . 1 . 1 77 77 GLY HA2 H 1 4.046 0.01 . 1 . . . . A 112 GLY HA2 . 30779 1 355 . 1 . 1 77 77 GLY C C 13 171.631 0.05 . 1 . . . . A 112 GLY C . 30779 1 356 . 1 . 1 77 77 GLY CA C 13 45.707 0.05 . 1 . . . . A 112 GLY CA . 30779 1 357 . 1 . 1 77 77 GLY N N 15 109.253 0.03 . 1 . . . . A 112 GLY N . 30779 1 358 . 1 . 1 78 78 ASP H H 1 8.356 0.01 . 1 . . . . A 113 ASP H . 30779 1 359 . 1 . 1 78 78 ASP C C 13 175.417 0.05 . 1 . . . . A 113 ASP C . 30779 1 360 . 1 . 1 78 78 ASP CA C 13 52.052 0.05 . 1 . . . . A 113 ASP CA . 30779 1 361 . 1 . 1 78 78 ASP CB C 13 39.603 0.05 . 1 . . . . A 113 ASP CB . 30779 1 362 . 1 . 1 78 78 ASP N N 15 117.392 0.03 . 1 . . . . A 113 ASP N . 30779 1 363 . 1 . 1 79 79 THR H H 1 7.634 0.01 . 1 . . . . A 114 THR H . 30779 1 364 . 1 . 1 79 79 THR HA H 1 4.575 0.01 . 1 . . . . A 114 THR HA . 30779 1 365 . 1 . 1 79 79 THR C C 13 176.374 0.05 . 1 . . . . A 114 THR C . 30779 1 366 . 1 . 1 79 79 THR CA C 13 60.943 0.05 . 1 . . . . A 114 THR CA . 30779 1 367 . 1 . 1 79 79 THR CB C 13 67.53 0.05 . 1 . . . . A 114 THR CB . 30779 1 368 . 1 . 1 79 79 THR N N 15 108.743 0.03 . 1 . . . . A 114 THR N . 30779 1 369 . 1 . 1 80 80 SER H H 1 8.694 0.01 . 1 . . . . A 115 SER H . 30779 1 370 . 1 . 1 80 80 SER C C 13 175.338 0.05 . 1 . . . . A 115 SER C . 30779 1 371 . 1 . 1 80 80 SER CA C 13 61.272 0.05 . 1 . . . . A 115 SER CA . 30779 1 372 . 1 . 1 80 80 SER CB C 13 62.377 0.05 . 1 . . . . A 115 SER CB . 30779 1 373 . 1 . 1 80 80 SER N N 15 120.231 0.03 . 1 . . . . A 115 SER N . 30779 1 374 . 1 . 1 81 81 SER H H 1 7.361 0.01 . 1 . . . . A 116 SER H . 30779 1 375 . 1 . 1 81 81 SER HA H 1 4.505 0.01 . 1 . . . . A 116 SER HA . 30779 1 376 . 1 . 1 81 81 SER C C 13 172.965 0.05 . 1 . . . . A 116 SER C . 30779 1 377 . 1 . 1 81 81 SER CA C 13 56.406 0.05 . 1 . . . . A 116 SER CA . 30779 1 378 . 1 . 1 81 81 SER CB C 13 65.203 0.05 . 1 . . . . A 116 SER CB . 30779 1 379 . 1 . 1 81 81 SER N N 15 112.38 0.03 . 1 . . . . A 116 SER N . 30779 1 380 . 1 . 1 82 82 LYS H H 1 8.743 0.01 . 1 . . . . A 117 LYS H . 30779 1 381 . 1 . 1 82 82 LYS HA H 1 4.494 0.01 . 1 . . . . A 117 LYS HA . 30779 1 382 . 1 . 1 82 82 LYS C C 13 177.049 0.05 . 1 . . . . A 117 LYS C . 30779 1 383 . 1 . 1 82 82 LYS CA C 13 59.288 0.05 . 1 . . . . A 117 LYS CA . 30779 1 384 . 1 . 1 82 82 LYS CB C 13 31.374 0.05 . 1 . . . . A 117 LYS CB . 30779 1 385 . 1 . 1 82 82 LYS N N 15 123.252 0.03 . 1 . . . . A 117 LYS N . 30779 1 386 . 1 . 1 83 83 GLU H H 1 8.219 0.01 . 1 . . . . A 118 GLU H . 30779 1 387 . 1 . 1 83 83 GLU HA H 1 4.034 0.01 . 1 . . . . A 118 GLU HA . 30779 1 388 . 1 . 1 83 83 GLU C C 13 179.523 0.05 . 1 . . . . A 118 GLU C . 30779 1 389 . 1 . 1 83 83 GLU CA C 13 59.251 0.05 . 1 . . . . A 118 GLU CA . 30779 1 390 . 1 . 1 83 83 GLU CB C 13 28.215 0.05 . 1 . . . . A 118 GLU CB . 30779 1 391 . 1 . 1 83 83 GLU N N 15 115.449 0.03 . 1 . . . . A 118 GLU N . 30779 1 392 . 1 . 1 84 84 ASN H H 1 7.957 0.01 . 1 . . . . A 119 ASN H . 30779 1 393 . 1 . 1 84 84 ASN HA H 1 4.348 0.01 . 1 . . . . A 119 ASN HA . 30779 1 394 . 1 . 1 84 84 ASN C C 13 176.823 0.05 . 1 . . . . A 119 ASN C . 30779 1 395 . 1 . 1 84 84 ASN CA C 13 55.114 0.05 . 1 . . . . A 119 ASN CA . 30779 1 396 . 1 . 1 84 84 ASN CB C 13 36.112 0.05 . 1 . . . . A 119 ASN CB . 30779 1 397 . 1 . 1 84 84 ASN N N 15 119.098 0.03 . 1 . . . . A 119 ASN N . 30779 1 398 . 1 . 1 85 85 TYR H H 1 8.151 0.01 . 1 . . . . A 120 TYR H . 30779 1 399 . 1 . 1 85 85 TYR HA H 1 4.246 0.01 . 1 . . . . A 120 TYR HA . 30779 1 400 . 1 . 1 85 85 TYR C C 13 178.154 0.05 . 1 . . . . A 120 TYR C . 30779 1 401 . 1 . 1 85 85 TYR CA C 13 61.676 0.05 . 1 . . . . A 120 TYR CA . 30779 1 402 . 1 . 1 85 85 TYR CB C 13 37.774 0.05 . 1 . . . . A 120 TYR CB . 30779 1 403 . 1 . 1 85 85 TYR N N 15 123.419 0.03 . 1 . . . . A 120 TYR N . 30779 1 404 . 1 . 1 86 86 TYR H H 1 7.402 0.01 . 1 . . . . A 121 TYR H . 30779 1 405 . 1 . 1 86 86 TYR HA H 1 4.473 0.01 . 1 . . . . A 121 TYR HA . 30779 1 406 . 1 . 1 86 86 TYR C C 13 177.457 0.05 . 1 . . . . A 121 TYR C . 30779 1 407 . 1 . 1 86 86 TYR CA C 13 60.279 0.05 . 1 . . . . A 121 TYR CA . 30779 1 408 . 1 . 1 86 86 TYR CB C 13 37.441 0.05 . 1 . . . . A 121 TYR CB . 30779 1 409 . 1 . 1 86 86 TYR N N 15 111.436 0.03 . 1 . . . . A 121 TYR N . 30779 1 410 . 1 . 1 87 87 LYS H H 1 7.848 0.01 . 1 . . . . A 122 LYS H . 30779 1 411 . 1 . 1 87 87 LYS HA H 1 4.121 0.01 . 1 . . . . A 122 LYS HA . 30779 1 412 . 1 . 1 87 87 LYS C C 13 175.462 0.05 . 1 . . . . A 122 LYS C . 30779 1 413 . 1 . 1 87 87 LYS CA C 13 58.582 0.05 . 1 . . . . A 122 LYS CA . 30779 1 414 . 1 . 1 87 87 LYS CB C 13 33.286 0.05 . 1 . . . . A 122 LYS CB . 30779 1 415 . 1 . 1 87 87 LYS N N 15 120.42 0.03 . 1 . . . . A 122 LYS N . 30779 1 416 . 1 . 1 88 88 LYS H H 1 7.032 0.01 . 1 . . . . A 123 LYS H . 30779 1 417 . 1 . 1 88 88 LYS HA H 1 4.443 0.01 . 1 . . . . A 123 LYS HA . 30779 1 418 . 1 . 1 88 88 LYS C C 13 174.207 0.05 . 1 . . . . A 123 LYS C . 30779 1 419 . 1 . 1 88 88 LYS CA C 13 53.971 0.05 . 1 . . . . A 123 LYS CA . 30779 1 420 . 1 . 1 88 88 LYS CB C 13 35.364 0.05 . 1 . . . . A 123 LYS CB . 30779 1 421 . 1 . 1 88 88 LYS N N 15 116.758 0.03 . 1 . . . . A 123 LYS N . 30779 1 422 . 1 . 1 89 89 ASN H H 1 9.056 0.01 . 1 . . . . A 124 ASN H . 30779 1 423 . 1 . 1 89 89 ASN HA H 1 5.064 0.01 . 1 . . . . A 124 ASN HA . 30779 1 424 . 1 . 1 89 89 ASN C C 13 175.172 0.05 . 1 . . . . A 124 ASN C . 30779 1 425 . 1 . 1 89 89 ASN CA C 13 53.114 0.05 . 1 . . . . A 124 ASN CA . 30779 1 426 . 1 . 1 89 89 ASN CB C 13 37.373 0.05 . 1 . . . . A 124 ASN CB . 30779 1 427 . 1 . 1 89 89 ASN N N 15 118.252 0.03 . 1 . . . . A 124 ASN N . 30779 1 428 . 1 . 1 90 90 ARG H H 1 8.402 0.01 . 1 . . . . A 125 ARG H . 30779 1 429 . 1 . 1 90 90 ARG HA H 1 4.85 0.01 . 1 . . . . A 125 ARG HA . 30779 1 430 . 1 . 1 90 90 ARG C C 13 176.496 0.05 . 1 . . . . A 125 ARG C . 30779 1 431 . 1 . 1 90 90 ARG CA C 13 54.952 0.05 . 1 . . . . A 125 ARG CA . 30779 1 432 . 1 . 1 90 90 ARG CB C 13 28.668 0.05 . 1 . . . . A 125 ARG CB . 30779 1 433 . 1 . 1 90 90 ARG N N 15 116.301 0.03 . 1 . . . . A 125 ARG N . 30779 1 434 . 1 . 1 91 91 ILE H H 1 9.359 0.01 . 1 . . . . A 126 ILE H . 30779 1 435 . 1 . 1 91 91 ILE HA H 1 4.874 0.01 . 1 . . . . A 126 ILE HA . 30779 1 436 . 1 . 1 91 91 ILE C C 13 174.615 0.05 . 1 . . . . A 126 ILE C . 30779 1 437 . 1 . 1 91 91 ILE CA C 13 65.223 0.05 . 1 . . . . A 126 ILE CA . 30779 1 438 . 1 . 1 91 91 ILE CB C 13 37.691 0.05 . 1 . . . . A 126 ILE CB . 30779 1 439 . 1 . 1 91 91 ILE N N 15 122.092 0.03 . 1 . . . . A 126 ILE N . 30779 1 440 . 1 . 1 92 92 ALA H H 1 8.559 0.01 . 1 . . . . A 127 ALA H . 30779 1 441 . 1 . 1 92 92 ALA HA H 1 4.573 0.01 . 1 . . . . A 127 ALA HA . 30779 1 442 . 1 . 1 92 92 ALA C C 13 176.825 0.05 . 1 . . . . A 127 ALA C . 30779 1 443 . 1 . 1 92 92 ALA CA C 13 52.159 0.05 . 1 . . . . A 127 ALA CA . 30779 1 444 . 1 . 1 92 92 ALA CB C 13 17.992 0.05 . 1 . . . . A 127 ALA CB . 30779 1 445 . 1 . 1 92 92 ALA N N 15 125.325 0.03 . 1 . . . . A 127 ALA N . 30779 1 446 . 1 . 1 93 93 LYS H H 1 7.966 0.01 . 1 . . . . A 128 LYS H . 30779 1 447 . 1 . 1 93 93 LYS C C 13 174.537 0.05 . 1 . . . . A 128 LYS C . 30779 1 448 . 1 . 1 93 93 LYS CA C 13 54.856 0.05 . 1 . . . . A 128 LYS CA . 30779 1 449 . 1 . 1 93 93 LYS CB C 13 36.777 0.05 . 1 . . . . A 128 LYS CB . 30779 1 450 . 1 . 1 93 93 LYS N N 15 116.241 0.03 . 1 . . . . A 128 LYS N . 30779 1 451 . 1 . 1 94 94 ALA H H 1 8.119 0.01 . 1 . . . . A 129 ALA H . 30779 1 452 . 1 . 1 94 94 ALA HA H 1 5.121 0.01 . 1 . . . . A 129 ALA HA . 30779 1 453 . 1 . 1 94 94 ALA C C 13 174.259 0.05 . 1 . . . . A 129 ALA C . 30779 1 454 . 1 . 1 94 94 ALA CA C 13 50.873 0.05 . 1 . . . . A 129 ALA CA . 30779 1 455 . 1 . 1 94 94 ALA CB C 13 21.327 0.05 . 1 . . . . A 129 ALA CB . 30779 1 456 . 1 . 1 94 94 ALA N N 15 120.412 0.03 . 1 . . . . A 129 ALA N . 30779 1 457 . 1 . 1 95 95 ASP H H 1 8.983 0.01 . 1 . . . . A 130 ASP H . 30779 1 458 . 1 . 1 95 95 ASP HA H 1 5.295 0.01 . 1 . . . . A 130 ASP HA . 30779 1 459 . 1 . 1 95 95 ASP C C 13 174.733 0.05 . 1 . . . . A 130 ASP C . 30779 1 460 . 1 . 1 95 95 ASP CA C 13 52.416 0.05 . 1 . . . . A 130 ASP CA . 30779 1 461 . 1 . 1 95 95 ASP CB C 13 41.597 0.05 . 1 . . . . A 130 ASP CB . 30779 1 462 . 1 . 1 95 95 ASP N N 15 121.728 0.03 . 1 . . . . A 130 ASP N . 30779 1 463 . 1 . 1 96 96 VAL H H 1 9.521 0.01 . 1 . . . . A 131 VAL H . 30779 1 464 . 1 . 1 96 96 VAL HA H 1 4.786 0.01 . 1 . . . . A 131 VAL HA . 30779 1 465 . 1 . 1 96 96 VAL C C 13 174.279 0.05 . 1 . . . . A 131 VAL C . 30779 1 466 . 1 . 1 96 96 VAL CA C 13 61.051 0.05 . 1 . . . . A 131 VAL CA . 30779 1 467 . 1 . 1 96 96 VAL CB C 13 31.623 0.05 . 1 . . . . A 131 VAL CB . 30779 1 468 . 1 . 1 96 96 VAL N N 15 124.81 0.03 . 1 . . . . A 131 VAL N . 30779 1 469 . 1 . 1 97 97 LYS H H 1 9.083 0.01 . 1 . . . . A 132 LYS H . 30779 1 470 . 1 . 1 97 97 LYS C C 13 173.138 0.05 . 1 . . . . A 132 LYS C . 30779 1 471 . 1 . 1 97 97 LYS CA C 13 54.975 0.05 . 1 . . . . A 132 LYS CA . 30779 1 472 . 1 . 1 97 97 LYS CB C 13 35.114 0.05 . 1 . . . . A 132 LYS CB . 30779 1 473 . 1 . 1 97 97 LYS N N 15 126.603 0.03 . 1 . . . . A 132 LYS N . 30779 1 474 . 1 . 1 98 98 TYR H H 1 8.553 0.01 . 1 . . . . A 133 TYR H . 30779 1 475 . 1 . 1 98 98 TYR HA H 1 4.925 0.01 . 1 . . . . A 133 TYR HA . 30779 1 476 . 1 . 1 98 98 TYR C C 13 174.917 0.05 . 1 . . . . A 133 TYR C . 30779 1 477 . 1 . 1 98 98 TYR CA C 13 56.054 0.05 . 1 . . . . A 133 TYR CA . 30779 1 478 . 1 . 1 98 98 TYR CB C 13 38.522 0.05 . 1 . . . . A 133 TYR CB . 30779 1 479 . 1 . 1 98 98 TYR N N 15 121.39 0.03 . 1 . . . . A 133 TYR N . 30779 1 480 . 1 . 1 99 99 TYR H H 1 9.527 0.01 . 1 . . . . A 134 TYR H . 30779 1 481 . 1 . 1 99 99 TYR HA H 1 5.567 0.01 . 1 . . . . A 134 TYR HA . 30779 1 482 . 1 . 1 99 99 TYR C C 13 175.036 0.05 . 1 . . . . A 134 TYR C . 30779 1 483 . 1 . 1 99 99 TYR CA C 13 56.532 0.05 . 1 . . . . A 134 TYR CA . 30779 1 484 . 1 . 1 99 99 TYR CB C 13 42.096 0.05 . 1 . . . . A 134 TYR CB . 30779 1 485 . 1 . 1 99 99 TYR N N 15 120.873 0.03 . 1 . . . . A 134 TYR N . 30779 1 486 . 1 . 1 100 100 ASN H H 1 8.813 0.01 . 1 . . . . A 135 ASN H . 30779 1 487 . 1 . 1 100 100 ASN HA H 1 4.996 0.01 . 1 . . . . A 135 ASN HA . 30779 1 488 . 1 . 1 100 100 ASN C C 13 176.759 0.05 . 1 . . . . A 135 ASN C . 30779 1 489 . 1 . 1 100 100 ASN CA C 13 52.196 0.05 . 1 . . . . A 135 ASN CA . 30779 1 490 . 1 . 1 100 100 ASN CB C 13 39.395 0.05 . 1 . . . . A 135 ASN CB . 30779 1 491 . 1 . 1 100 100 ASN N N 15 117.874 0.03 . 1 . . . . A 135 ASN N . 30779 1 492 . 1 . 1 101 101 GLY H H 1 10.321 0.01 . 1 . . . . A 136 GLY H . 30779 1 493 . 1 . 1 101 101 GLY HA2 H 1 3.869 0.01 . 1 . . . . A 136 GLY HA2 . 30779 1 494 . 1 . 1 101 101 GLY C C 13 175.634 0.05 . 1 . . . . A 136 GLY C . 30779 1 495 . 1 . 1 101 101 GLY CA C 13 46.813 0.05 . 1 . . . . A 136 GLY CA . 30779 1 496 . 1 . 1 101 101 GLY N N 15 120.685 0.03 . 1 . . . . A 136 GLY N . 30779 1 497 . 1 . 1 102 102 ASN H H 1 9.345 0.01 . 1 . . . . A 137 ASN H . 30779 1 498 . 1 . 1 102 102 ASN HA H 1 4.47 0.01 . 1 . . . . A 137 ASN HA . 30779 1 499 . 1 . 1 102 102 ASN CA C 13 53.371 0.05 . 1 . . . . A 137 ASN CA . 30779 1 500 . 1 . 1 102 102 ASN CB C 13 37.525 0.05 . 1 . . . . A 137 ASN CB . 30779 1 501 . 1 . 1 102 102 ASN N N 15 119.713 0.03 . 1 . . . . A 137 ASN N . 30779 1 502 . 1 . 1 103 103 LYS H H 1 7.919 0.01 . 1 . . . . A 138 LYS H . 30779 1 503 . 1 . 1 103 103 LYS HA H 1 4.563 0.01 . 1 . . . . A 138 LYS HA . 30779 1 504 . 1 . 1 103 103 LYS C C 13 174.987 0.05 . 1 . . . . A 138 LYS C . 30779 1 505 . 1 . 1 103 103 LYS CA C 13 54.893 0.05 . 1 . . . . A 138 LYS CA . 30779 1 506 . 1 . 1 103 103 LYS CB C 13 33.119 0.05 . 1 . . . . A 138 LYS CB . 30779 1 507 . 1 . 1 103 103 LYS N N 15 120.748 0.03 . 1 . . . . A 138 LYS N . 30779 1 508 . 1 . 1 104 104 LEU H H 1 8.716 0.01 . 1 . . . . A 139 LEU H . 30779 1 509 . 1 . 1 104 104 LEU HA H 1 4.073 0.01 . 1 . . . . A 139 LEU HA . 30779 1 510 . 1 . 1 104 104 LEU C C 13 177.154 0.05 . 1 . . . . A 139 LEU C . 30779 1 511 . 1 . 1 104 104 LEU CA C 13 54.915 0.05 . 1 . . . . A 139 LEU CA . 30779 1 512 . 1 . 1 104 104 LEU CB C 13 40.434 0.05 . 1 . . . . A 139 LEU CB . 30779 1 513 . 1 . 1 104 104 LEU N N 15 128.116 0.03 . 1 . . . . A 139 LEU N . 30779 1 514 . 1 . 1 105 105 VAL H H 1 9.241 0.01 . 1 . . . . A 140 VAL H . 30779 1 515 . 1 . 1 105 105 VAL HA H 1 4.439 0.01 . 1 . . . . A 140 VAL HA . 30779 1 516 . 1 . 1 105 105 VAL C C 13 175.37 0.05 . 1 . . . . A 140 VAL C . 30779 1 517 . 1 . 1 105 105 VAL CA C 13 61.147 0.05 . 1 . . . . A 140 VAL CA . 30779 1 518 . 1 . 1 105 105 VAL CB C 13 32.316 0.05 . 1 . . . . A 140 VAL CB . 30779 1 519 . 1 . 1 105 105 VAL N N 15 123.097 0.03 . 1 . . . . A 140 VAL N . 30779 1 520 . 1 . 1 106 106 LEU H H 1 7.473 0.01 . 1 . . . . A 141 LEU H . 30779 1 521 . 1 . 1 106 106 LEU HA H 1 4.41 0.01 . 1 . . . . A 141 LEU HA . 30779 1 522 . 1 . 1 106 106 LEU C C 13 172.067 0.05 . 1 . . . . A 141 LEU C . 30779 1 523 . 1 . 1 106 106 LEU CA C 13 55.52 0.05 . 1 . . . . A 141 LEU CA . 30779 1 524 . 1 . 1 106 106 LEU CB C 13 42.595 0.05 . 1 . . . . A 141 LEU CB . 30779 1 525 . 1 . 1 106 106 LEU N N 15 120.748 0.03 . 1 . . . . A 141 LEU N . 30779 1 526 . 1 . 1 109 109 LYS HA H 1 5.081 0.01 . 1 . . . . A 144 LYS HA . 30779 1 527 . 1 . 1 109 109 LYS C C 13 177.008 0.05 . 1 . . . . A 144 LYS C . 30779 1 528 . 1 . 1 109 109 LYS CA C 13 55.503 0.05 . 1 . . . . A 144 LYS CA . 30779 1 529 . 1 . 1 109 109 LYS CB C 13 32.454 0.05 . 1 . . . . A 144 LYS CB . 30779 1 530 . 1 . 1 110 110 ILE H H 1 9.119 0.01 . 1 . . . . A 145 ILE H . 30779 1 531 . 1 . 1 110 110 ILE C C 13 175.615 0.05 . 1 . . . . A 145 ILE C . 30779 1 532 . 1 . 1 110 110 ILE CA C 13 58.553 0.05 . 1 . . . . A 145 ILE CA . 30779 1 533 . 1 . 1 110 110 ILE CB C 13 40.517 0.05 . 1 . . . . A 145 ILE CB . 30779 1 534 . 1 . 1 110 110 ILE N N 15 116.341 0.03 . 1 . . . . A 145 ILE N . 30779 1 535 . 1 . 1 111 111 GLU H H 1 8.569 0.01 . 1 . . . . A 146 GLU H . 30779 1 536 . 1 . 1 111 111 GLU HA H 1 5.131 0.01 . 1 . . . . A 146 GLU HA . 30779 1 537 . 1 . 1 111 111 GLU C C 13 174.47 0.05 . 1 . . . . A 146 GLU C . 30779 1 538 . 1 . 1 111 111 GLU CA C 13 54.635 0.05 . 1 . . . . A 146 GLU CA . 30779 1 539 . 1 . 1 111 111 GLU N N 15 122.769 0.03 . 1 . . . . A 146 GLU N . 30779 1 540 . 1 . 1 112 112 LEU H H 1 8.747 0.01 . 1 . . . . A 147 LEU H . 30779 1 541 . 1 . 1 112 112 LEU HA H 1 4.623 0.01 . 1 . . . . A 147 LEU HA . 30779 1 542 . 1 . 1 112 112 LEU C C 13 177.233 0.05 . 1 . . . . A 147 LEU C . 30779 1 543 . 1 . 1 112 112 LEU CA C 13 53.234 0.05 . 1 . . . . A 147 LEU CA . 30779 1 544 . 1 . 1 112 112 LEU CB C 13 42.36 0.05 . 1 . . . . A 147 LEU CB . 30779 1 545 . 1 . 1 112 112 LEU N N 15 122.95 0.03 . 1 . . . . A 147 LEU N . 30779 1 546 . 1 . 1 113 113 GLY H H 1 8.952 0.01 . 1 . . . . A 148 GLY H . 30779 1 547 . 1 . 1 113 113 GLY HA2 H 1 3.958 0.01 . 1 . . . . A 148 GLY HA2 . 30779 1 548 . 1 . 1 113 113 GLY HA3 H 1 4.254 0.01 . 1 . . . . A 148 GLY HA3 . 30779 1 549 . 1 . 1 113 113 GLY C C 13 172.693 0.05 . 1 . . . . A 148 GLY C . 30779 1 550 . 1 . 1 113 113 GLY CA C 13 44.295 0.05 . 1 . . . . A 148 GLY CA . 30779 1 551 . 1 . 1 113 113 GLY N N 15 111.627 0.03 . 1 . . . . A 148 GLY N . 30779 1 552 . 1 . 1 114 114 ASP H H 1 8.394 0.01 . 1 . . . . A 149 ASP H . 30779 1 553 . 1 . 1 114 114 ASP C C 13 175.568 0.05 . 1 . . . . A 149 ASP C . 30779 1 554 . 1 . 1 114 114 ASP CA C 13 52.092 0.05 . 1 . . . . A 149 ASP CA . 30779 1 555 . 1 . 1 114 114 ASP CB C 13 39.86 0.05 . 1 . . . . A 149 ASP CB . 30779 1 556 . 1 . 1 114 114 ASP N N 15 118.299 0.03 . 1 . . . . A 149 ASP N . 30779 1 557 . 1 . 1 115 115 THR H H 1 7.546 0.01 . 1 . . . . A 150 THR H . 30779 1 558 . 1 . 1 115 115 THR HA H 1 4.398 0.01 . 1 . . . . A 150 THR HA . 30779 1 559 . 1 . 1 115 115 THR C C 13 173.018 0.05 . 1 . . . . A 150 THR C . 30779 1 560 . 1 . 1 115 115 THR CA C 13 60.907 0.05 . 1 . . . . A 150 THR CA . 30779 1 561 . 1 . 1 115 115 THR CB C 13 69.525 0.05 . 1 . . . . A 150 THR CB . 30779 1 562 . 1 . 1 115 115 THR N N 15 116.853 0.03 . 1 . . . . A 150 THR N . 30779 1 563 . 1 . 1 116 116 TYR H H 1 8.147 0.01 . 1 . . . . A 151 TYR H . 30779 1 564 . 1 . 1 116 116 TYR C C 13 173.68 0.05 . 1 . . . . A 151 TYR C . 30779 1 565 . 1 . 1 116 116 TYR CA C 13 58.92 0.05 . 1 . . . . A 151 TYR CA . 30779 1 566 . 1 . 1 116 116 TYR CB C 13 36.527 0.05 . 1 . . . . A 151 TYR CB . 30779 1 567 . 1 . 1 116 116 TYR N N 15 125.202 0.03 . 1 . . . . A 151 TYR N . 30779 1 568 . 1 . 1 117 117 THR H H 1 6.106 0.01 . 1 . . . . A 152 THR H . 30779 1 569 . 1 . 1 117 117 THR HA H 1 4.119 0.01 . 1 . . . . A 152 THR HA . 30779 1 570 . 1 . 1 117 117 THR C C 13 171.1 0.05 . 1 . . . . A 152 THR C . 30779 1 571 . 1 . 1 117 117 THR CA C 13 58.693 0.05 . 1 . . . . A 152 THR CA . 30779 1 572 . 1 . 1 117 117 THR CB C 13 67.382 0.05 . 1 . . . . A 152 THR CB . 30779 1 573 . 1 . 1 117 117 THR N N 15 121.798 0.03 . 1 . . . . A 152 THR N . 30779 1 574 . 1 . 1 118 118 LYS H H 1 8.335 0.01 . 1 . . . . A 153 LYS H . 30779 1 575 . 1 . 1 118 118 LYS C C 13 176.43 0.05 . 1 . . . . A 153 LYS C . 30779 1 576 . 1 . 1 118 118 LYS CA C 13 56.074 0.05 . 1 . . . . A 153 LYS CA . 30779 1 577 . 1 . 1 118 118 LYS CB C 13 32.039 0.05 . 1 . . . . A 153 LYS CB . 30779 1 578 . 1 . 1 118 118 LYS N N 15 123.619 0.03 . 1 . . . . A 153 LYS N . 30779 1 579 . 1 . 1 119 119 LYS H H 1 8.208 0.01 . 1 . . . . A 154 LYS H . 30779 1 580 . 1 . 1 119 119 LYS C C 13 174.549 0.05 . 1 . . . . A 154 LYS C . 30779 1 581 . 1 . 1 119 119 LYS CA C 13 53.849 0.05 . 1 . . . . A 154 LYS CA . 30779 1 582 . 1 . 1 119 119 LYS CB C 13 31.291 0.05 . 1 . . . . A 154 LYS CB . 30779 1 583 . 1 . 1 119 119 LYS N N 15 121.548 0.03 . 1 . . . . A 154 LYS N . 30779 1 584 . 1 . 1 120 120 PRO C C 13 177.877 0.05 . 1 . . . . A 155 PRO C . 30779 1 585 . 1 . 1 120 120 PRO CA C 13 61.97 0.05 . 1 . . . . A 155 PRO CA . 30779 1 586 . 1 . 1 121 121 HIS H H 1 9.241 0.01 . 1 . . . . A 156 HIS H . 30779 1 587 . 1 . 1 121 121 HIS C C 13 174.68 0.05 . 1 . . . . A 156 HIS C . 30779 1 588 . 1 . 1 121 121 HIS CA C 13 55.907 0.05 . 1 . . . . A 156 HIS CA . 30779 1 589 . 1 . 1 121 121 HIS CB C 13 31.273 0.05 . 1 . . . . A 156 HIS CB . 30779 1 590 . 1 . 1 121 121 HIS N N 15 120.531 0.03 . 1 . . . . A 156 HIS N . 30779 1 591 . 1 . 1 122 122 HIS C C 13 173.431 0.05 . 1 . . . . A 157 HIS C . 30779 1 592 . 1 . 1 122 122 HIS CA C 13 53.812 0.05 . 1 . . . . A 157 HIS CA . 30779 1 593 . 1 . 1 123 123 ILE H H 1 9.268 0.01 . 1 . . . . A 158 ILE H . 30779 1 594 . 1 . 1 123 123 ILE HA H 1 4.172 0.01 . 1 . . . . A 158 ILE HA . 30779 1 595 . 1 . 1 123 123 ILE C C 13 174.772 0.05 . 1 . . . . A 158 ILE C . 30779 1 596 . 1 . 1 123 123 ILE CA C 13 59.912 0.05 . 1 . . . . A 158 ILE CA . 30779 1 597 . 1 . 1 123 123 ILE N N 15 126.669 0.03 . 1 . . . . A 158 ILE N . 30779 1 598 . 1 . 1 124 124 GLU H H 1 8.476 0.01 . 1 . . . . A 159 GLU H . 30779 1 599 . 1 . 1 124 124 GLU HA H 1 4.631 0.01 . 1 . . . . A 159 GLU HA . 30779 1 600 . 1 . 1 124 124 GLU C C 13 175.944 0.05 . 1 . . . . A 159 GLU C . 30779 1 601 . 1 . 1 124 124 GLU CA C 13 55.393 0.05 . 1 . . . . A 159 GLU CA . 30779 1 602 . 1 . 1 124 124 GLU CB C 13 29.785 0.05 . 1 . . . . A 159 GLU CB . 30779 1 603 . 1 . 1 124 124 GLU N N 15 125.751 0.03 . 1 . . . . A 159 GLU N . 30779 1 604 . 1 . 1 125 125 ILE H H 1 7.934 0.01 . 1 . . . . A 160 ILE H . 30779 1 605 . 1 . 1 125 125 ILE HA H 1 4.088 0.01 . 1 . . . . A 160 ILE HA . 30779 1 606 . 1 . 1 125 125 ILE C C 13 175.549 0.05 . 1 . . . . A 160 ILE C . 30779 1 607 . 1 . 1 125 125 ILE CA C 13 60.647 0.05 . 1 . . . . A 160 ILE CA . 30779 1 608 . 1 . 1 125 125 ILE CB C 13 37.94 0.05 . 1 . . . . A 160 ILE CB . 30779 1 609 . 1 . 1 125 125 ILE N N 15 124.099 0.03 . 1 . . . . A 160 ILE N . 30779 1 610 . 1 . 1 126 126 ASP H H 1 8.235 0.01 . 1 . . . . A 161 ASP H . 30779 1 611 . 1 . 1 126 126 ASP C C 13 176.017 0.05 . 1 . . . . A 161 ASP C . 30779 1 612 . 1 . 1 126 126 ASP CA C 13 55.54 0.05 . 1 . . . . A 161 ASP CA . 30779 1 613 . 1 . 1 126 126 ASP N N 15 123.969 0.03 . 1 . . . . A 161 ASP N . 30779 1 614 . 1 . 1 127 127 LYS H H 1 7.515 0.01 . 1 . . . . A 162 LYS H . 30779 1 615 . 1 . 1 127 127 LYS HA H 1 4.33 0.01 . 1 . . . . A 162 LYS HA . 30779 1 616 . 1 . 1 127 127 LYS C C 13 174.947 0.05 . 1 . . . . A 162 LYS C . 30779 1 617 . 1 . 1 127 127 LYS CA C 13 54.767 0.05 . 1 . . . . A 162 LYS CA . 30779 1 618 . 1 . 1 127 127 LYS CB C 13 32.454 0.05 . 1 . . . . A 162 LYS CB . 30779 1 619 . 1 . 1 127 127 LYS N N 15 119.237 0.03 . 1 . . . . A 162 LYS N . 30779 1 620 . 1 . 1 128 128 LYS H H 1 8.139 0.01 . 1 . . . . A 163 LYS H . 30779 1 621 . 1 . 1 128 128 LYS HA H 1 4.135 0.01 . 1 . . . . A 163 LYS HA . 30779 1 622 . 1 . 1 128 128 LYS C C 13 176.07 0.05 . 1 . . . . A 163 LYS C . 30779 1 623 . 1 . 1 128 128 LYS CA C 13 56.221 0.05 . 1 . . . . A 163 LYS CA . 30779 1 624 . 1 . 1 128 128 LYS CB C 13 30.875 0.05 . 1 . . . . A 163 LYS CB . 30779 1 625 . 1 . 1 128 128 LYS N N 15 119.488 0.03 . 1 . . . . A 163 LYS N . 30779 1 626 . 1 . 1 129 129 LEU H H 1 7.736 0.01 . 1 . . . . A 164 LEU H . 30779 1 627 . 1 . 1 129 129 LEU HA H 1 4.458 0.01 . 1 . . . . A 164 LEU HA . 30779 1 628 . 1 . 1 129 129 LEU C C 13 175.022 0.05 . 1 . . . . A 164 LEU C . 30779 1 629 . 1 . 1 129 129 LEU CA C 13 53.629 0.05 . 1 . . . . A 164 LEU CA . 30779 1 630 . 1 . 1 129 129 LEU CB C 13 44.123 0.05 . 1 . . . . A 164 LEU CB . 30779 1 631 . 1 . 1 129 129 LEU N N 15 122.064 0.03 . 1 . . . . A 164 LEU N . 30779 1 632 . 1 . 1 130 130 ASP H H 1 8.065 0.01 . 1 . . . . A 165 ASP H . 30779 1 633 . 1 . 1 130 130 ASP HA H 1 5.233 0.01 . 1 . . . . A 165 ASP HA . 30779 1 634 . 1 . 1 130 130 ASP C C 13 175.641 0.05 . 1 . . . . A 165 ASP C . 30779 1 635 . 1 . 1 130 130 ASP CA C 13 53.371 0.05 . 1 . . . . A 165 ASP CA . 30779 1 636 . 1 . 1 130 130 ASP CB C 13 40.606 0.05 . 1 . . . . A 165 ASP CB . 30779 1 637 . 1 . 1 130 130 ASP N N 15 121.727 0.03 . 1 . . . . A 165 ASP N . 30779 1 638 . 1 . 1 131 131 VAL H H 1 8.708 0.01 . 1 . . . . A 166 VAL H . 30779 1 639 . 1 . 1 131 131 VAL HA H 1 4.808 0.01 . 1 . . . . A 166 VAL HA . 30779 1 640 . 1 . 1 131 131 VAL C C 13 174.615 0.05 . 1 . . . . A 166 VAL C . 30779 1 641 . 1 . 1 131 131 VAL CA C 13 59.104 0.05 . 1 . . . . A 166 VAL CA . 30779 1 642 . 1 . 1 131 131 VAL CB C 13 35.696 0.05 . 1 . . . . A 166 VAL CB . 30779 1 643 . 1 . 1 131 131 VAL N N 15 116.334 0.03 . 1 . . . . A 166 VAL N . 30779 1 644 . 1 . 1 132 132 ASP H H 1 9.389 0.01 . 1 . . . . A 167 ASP H . 30779 1 645 . 1 . 1 132 132 ASP HA H 1 4.988 0.01 . 1 . . . . A 167 ASP HA . 30779 1 646 . 1 . 1 132 132 ASP C C 13 175.944 0.05 . 1 . . . . A 167 ASP C . 30779 1 647 . 1 . 1 132 132 ASP CA C 13 53.041 0.05 . 1 . . . . A 167 ASP CA . 30779 1 648 . 1 . 1 132 132 ASP CB C 13 41.182 0.05 . 1 . . . . A 167 ASP CB . 30779 1 649 . 1 . 1 132 132 ASP N N 15 118.793 0.03 . 1 . . . . A 167 ASP N . 30779 1 650 . 1 . 1 133 133 ARG H H 1 7.972 0.01 . 1 . . . . A 168 ARG H . 30779 1 651 . 1 . 1 133 133 ARG HA H 1 5.341 0.01 . 1 . . . . A 168 ARG HA . 30779 1 652 . 1 . 1 133 133 ARG C C 13 173.614 0.05 . 1 . . . . A 168 ARG C . 30779 1 653 . 1 . 1 133 133 ARG CA C 13 55.466 0.05 . 1 . . . . A 168 ARG CA . 30779 1 654 . 1 . 1 133 133 ARG CB C 13 32.621 0.05 . 1 . . . . A 168 ARG CB . 30779 1 655 . 1 . 1 133 133 ARG N N 15 123.43 0.03 . 1 . . . . A 168 ARG N . 30779 1 656 . 1 . 1 134 134 ILE H H 1 9.043 0.01 . 1 . . . . A 169 ILE H . 30779 1 657 . 1 . 1 134 134 ILE HA H 1 4.879 0.01 . 1 . . . . A 169 ILE HA . 30779 1 658 . 1 . 1 134 134 ILE C C 13 173.36 0.05 . 1 . . . . A 169 ILE C . 30779 1 659 . 1 . 1 134 134 ILE CA C 13 60.353 0.05 . 1 . . . . A 169 ILE CA . 30779 1 660 . 1 . 1 134 134 ILE CB C 13 41.431 0.05 . 1 . . . . A 169 ILE CB . 30779 1 661 . 1 . 1 134 134 ILE N N 15 127.293 0.03 . 1 . . . . A 169 ILE N . 30779 1 662 . 1 . 1 135 135 ASP H H 1 9.444 0.01 . 1 . . . . A 170 ASP H . 30779 1 663 . 1 . 1 135 135 ASP HA H 1 5.672 0.01 . 1 . . . . A 170 ASP HA . 30779 1 664 . 1 . 1 135 135 ASP C C 13 175.112 0.05 . 1 . . . . A 170 ASP C . 30779 1 665 . 1 . 1 135 135 ASP CA C 13 51.58 0.05 . 1 . . . . A 170 ASP CA . 30779 1 666 . 1 . 1 135 135 ASP CB C 13 41.431 0.05 . 1 . . . . A 170 ASP CB . 30779 1 667 . 1 . 1 135 135 ASP N N 15 126.645 0.03 . 1 . . . . A 170 ASP N . 30779 1 668 . 1 . 1 136 136 ILE H H 1 9.58 0.01 . 1 . . . . A 171 ILE H . 30779 1 669 . 1 . 1 136 136 ILE HA H 1 4.582 0.01 . 1 . . . . A 171 ILE HA . 30779 1 670 . 1 . 1 136 136 ILE C C 13 173.996 0.05 . 1 . . . . A 171 ILE C . 30779 1 671 . 1 . 1 136 136 ILE CA C 13 60.5 0.05 . 1 . . . . A 171 ILE CA . 30779 1 672 . 1 . 1 136 136 ILE CB C 13 38.273 0.05 . 1 . . . . A 171 ILE CB . 30779 1 673 . 1 . 1 136 136 ILE N N 15 123.341 0.03 . 1 . . . . A 171 ILE N . 30779 1 674 . 1 . 1 137 137 GLU H H 1 9.426 0.01 . 1 . . . . A 172 GLU H . 30779 1 675 . 1 . 1 137 137 GLU HA H 1 5.09 0.01 . 1 . . . . A 172 GLU HA . 30779 1 676 . 1 . 1 137 137 GLU C C 13 175.609 0.05 . 1 . . . . A 172 GLU C . 30779 1 677 . 1 . 1 137 137 GLU CA C 13 53.259 0.05 . 1 . . . . A 172 GLU CA . 30779 1 678 . 1 . 1 137 137 GLU CB C 13 29.878 0.05 . 1 . . . . A 172 GLU CB . 30779 1 679 . 1 . 1 137 137 GLU N N 15 127.655 0.03 . 1 . . . . A 172 GLU N . 30779 1 680 . 1 . 1 138 138 VAL H H 1 8.593 0.01 . 1 . . . . A 173 VAL H . 30779 1 681 . 1 . 1 138 138 VAL C C 13 176.876 0.05 . 1 . . . . A 173 VAL C . 30779 1 682 . 1 . 1 138 138 VAL CA C 13 64.227 0.05 . 1 . . . . A 173 VAL CA . 30779 1 683 . 1 . 1 138 138 VAL CB C 13 30.21 0.05 . 1 . . . . A 173 VAL CB . 30779 1 684 . 1 . 1 138 138 VAL N N 15 127.214 0.03 . 1 . . . . A 173 VAL N . 30779 1 685 . 1 . 1 139 139 THR H H 1 8.853 0.01 . 1 . . . . A 174 THR H . 30779 1 686 . 1 . 1 139 139 THR HA H 1 4.283 0.01 . 1 . . . . A 174 THR HA . 30779 1 687 . 1 . 1 139 139 THR C C 13 175.088 0.05 . 1 . . . . A 174 THR C . 30779 1 688 . 1 . 1 139 139 THR CA C 13 61.75 0.05 . 1 . . . . A 174 THR CA . 30779 1 689 . 1 . 1 139 139 THR CB C 13 68.349 0.05 . 1 . . . . A 174 THR CB . 30779 1 690 . 1 . 1 139 139 THR N N 15 120.706 0.03 . 1 . . . . A 174 THR N . 30779 1 691 . 1 . 1 140 140 GLU H H 1 7.948 0.01 . 1 . . . . A 175 GLU H . 30779 1 692 . 1 . 1 140 140 GLU HA H 1 4.587 0.01 . 1 . . . . A 175 GLU HA . 30779 1 693 . 1 . 1 140 140 GLU C C 13 175.224 0.05 . 1 . . . . A 175 GLU C . 30779 1 694 . 1 . 1 140 140 GLU CA C 13 55.926 0.05 . 1 . . . . A 175 GLU CA . 30779 1 695 . 1 . 1 140 140 GLU CB C 13 33.119 0.05 . 1 . . . . A 175 GLU CB . 30779 1 696 . 1 . 1 140 140 GLU N N 15 120.737 0.03 . 1 . . . . A 175 GLU N . 30779 1 697 . 1 . 1 141 141 VAL H H 1 9.162 0.01 . 1 . . . . A 176 VAL H . 30779 1 698 . 1 . 1 141 141 VAL HA H 1 4.864 0.01 . 1 . . . . A 176 VAL HA . 30779 1 699 . 1 . 1 141 141 VAL C C 13 175.772 0.05 . 1 . . . . A 176 VAL C . 30779 1 700 . 1 . 1 141 141 VAL CA C 13 59.324 0.05 . 1 . . . . A 176 VAL CA . 30779 1 701 . 1 . 1 141 141 VAL CB C 13 33.784 0.05 . 1 . . . . A 176 VAL CB . 30779 1 702 . 1 . 1 141 141 VAL N N 15 118.257 0.03 . 1 . . . . A 176 VAL N . 30779 1 703 . 1 . 1 142 142 HIS H H 1 8.705 0.01 . 1 . . . . A 177 HIS H . 30779 1 704 . 1 . 1 142 142 HIS C C 13 175.351 0.05 . 1 . . . . A 177 HIS C . 30779 1 705 . 1 . 1 142 142 HIS CA C 13 54.143 0.05 . 1 . . . . A 177 HIS CA . 30779 1 706 . 1 . 1 142 142 HIS CB C 13 28.714 0.05 . 1 . . . . A 177 HIS CB . 30779 1 707 . 1 . 1 142 142 HIS N N 15 120.114 0.03 . 1 . . . . A 177 HIS N . 30779 1 708 . 1 . 1 143 143 GLN H H 1 8.979 0.01 . 1 . . . . A 178 GLN H . 30779 1 709 . 1 . 1 143 143 GLN C C 13 177.76 0.05 . 1 . . . . A 178 GLN C . 30779 1 710 . 1 . 1 143 143 GLN CA C 13 56.348 0.05 . 1 . . . . A 178 GLN CA . 30779 1 711 . 1 . 1 143 143 GLN CB C 13 29.296 0.05 . 1 . . . . A 178 GLN CB . 30779 1 712 . 1 . 1 143 143 GLN N N 15 123.859 0.03 . 1 . . . . A 178 GLN N . 30779 1 713 . 1 . 1 144 144 GLY H H 1 9.691 0.01 . 1 . . . . A 179 GLY H . 30779 1 714 . 1 . 1 144 144 GLY HA2 H 1 4.23 0.01 . 1 . . . . A 179 GLY HA2 . 30779 1 715 . 1 . 1 144 144 GLY HA3 H 1 4.413 0.01 . 1 . . . . A 179 GLY HA3 . 30779 1 716 . 1 . 1 144 144 GLY C C 13 173.206 0.05 . 1 . . . . A 179 GLY C . 30779 1 717 . 1 . 1 144 144 GLY CA C 13 43.119 0.05 . 1 . . . . A 179 GLY CA . 30779 1 718 . 1 . 1 144 144 GLY N N 15 112.306 0.03 . 1 . . . . A 179 GLY N . 30779 1 719 . 1 . 1 145 145 GLN H H 1 7.745 0.01 . 1 . . . . A 180 GLN H . 30779 1 720 . 1 . 1 145 145 GLN C C 13 177.1 0.05 . 1 . . . . A 180 GLN C . 30779 1 721 . 1 . 1 145 145 GLN CA C 13 58.545 0.05 . 1 . . . . A 180 GLN CA . 30779 1 722 . 1 . 1 145 145 GLN CB C 13 28.714 0.05 . 1 . . . . A 180 GLN CB . 30779 1 723 . 1 . 1 145 145 GLN N N 15 117.414 0.03 . 1 . . . . A 180 GLN N . 30779 1 724 . 1 . 1 146 146 ASN H H 1 8.44 0.01 . 1 . . . . A 181 ASN H . 30779 1 725 . 1 . 1 146 146 ASN C C 13 174.049 0.05 . 1 . . . . A 181 ASN C . 30779 1 726 . 1 . 1 146 146 ASN CA C 13 51.902 0.05 . 1 . . . . A 181 ASN CA . 30779 1 727 . 1 . 1 146 146 ASN CB C 13 37.026 0.05 . 1 . . . . A 181 ASN CB . 30779 1 728 . 1 . 1 146 146 ASN N N 15 116.446 0.03 . 1 . . . . A 181 ASN N . 30779 1 729 . 1 . 1 147 147 LYS H H 1 7.564 0.01 . 1 . . . . A 182 LYS H . 30779 1 730 . 1 . 1 147 147 LYS HA H 1 4.818 0.01 . 1 . . . . A 182 LYS HA . 30779 1 731 . 1 . 1 147 147 LYS C C 13 176.717 0.05 . 1 . . . . A 182 LYS C . 30779 1 732 . 1 . 1 147 147 LYS CA C 13 56.738 0.05 . 1 . . . . A 182 LYS CA . 30779 1 733 . 1 . 1 147 147 LYS CB C 13 31.208 0.05 . 1 . . . . A 182 LYS CB . 30779 1 734 . 1 . 1 147 147 LYS N N 15 117.655 0.03 . 1 . . . . A 182 LYS N . 30779 1 735 . 1 . 1 148 148 ASP H H 1 8.515 0.01 . 1 . . . . A 183 ASP H . 30779 1 736 . 1 . 1 148 148 ASP C C 13 174.68 0.05 . 1 . . . . A 183 ASP C . 30779 1 737 . 1 . 1 148 148 ASP CA C 13 53.261 0.05 . 1 . . . . A 183 ASP CA . 30779 1 738 . 1 . 1 148 148 ASP CB C 13 39.935 0.05 . 1 . . . . A 183 ASP CB . 30779 1 739 . 1 . 1 148 148 ASP N N 15 119.919 0.03 . 1 . . . . A 183 ASP N . 30779 1 740 . 1 . 1 149 149 ILE H H 1 7.429 0.01 . 1 . . . . A 184 ILE H . 30779 1 741 . 1 . 1 149 149 ILE HA H 1 4.836 0.01 . 1 . . . . A 184 ILE HA . 30779 1 742 . 1 . 1 149 149 ILE C C 13 173.771 0.05 . 1 . . . . A 184 ILE C . 30779 1 743 . 1 . 1 149 149 ILE CA C 13 59.431 0.05 . 1 . . . . A 184 ILE CA . 30779 1 744 . 1 . 1 149 149 ILE CB C 13 39.686 0.05 . 1 . . . . A 184 ILE CB . 30779 1 745 . 1 . 1 149 149 ILE N N 15 118.616 0.03 . 1 . . . . A 184 ILE N . 30779 1 746 . 1 . 1 150 150 LEU H H 1 8.161 0.01 . 1 . . . . A 185 LEU H . 30779 1 747 . 1 . 1 150 150 LEU HA H 1 4.454 0.01 . 1 . . . . A 185 LEU HA . 30779 1 748 . 1 . 1 150 150 LEU C C 13 175.923 0.05 . 1 . . . . A 185 LEU C . 30779 1 749 . 1 . 1 150 150 LEU CA C 13 53.445 0.05 . 1 . . . . A 185 LEU CA . 30779 1 750 . 1 . 1 150 150 LEU CB C 13 42.013 0.05 . 1 . . . . A 185 LEU CB . 30779 1 751 . 1 . 1 150 150 LEU N N 15 127.214 0.03 . 1 . . . . A 185 LEU N . 30779 1 752 . 1 . 1 151 151 ALA CA C 13 51.461 0.05 . 1 . . . . A 186 ALA CA . 30779 1 753 . 1 . 1 152 152 LEU H H 1 9.052 0.01 . 1 . . . . A 187 LEU H . 30779 1 754 . 1 . 1 152 152 LEU HA H 1 4.733 0.01 . 1 . . . . A 187 LEU HA . 30779 1 755 . 1 . 1 152 152 LEU C C 13 176.414 0.05 . 1 . . . . A 187 LEU C . 30779 1 756 . 1 . 1 152 152 LEU CA C 13 55.551 0.05 . 1 . . . . A 187 LEU CA . 30779 1 757 . 1 . 1 152 152 LEU N N 15 119.395 0.03 . 1 . . . . A 187 LEU N . 30779 1 758 . 1 . 1 153 153 SER H H 1 8.208 0.01 . 1 . . . . A 188 SER H . 30779 1 759 . 1 . 1 153 153 SER HA H 1 4.388 0.01 . 1 . . . . A 188 SER HA . 30779 1 760 . 1 . 1 153 153 SER CA C 13 61.9 0.05 . 1 . . . . A 188 SER CA . 30779 1 761 . 1 . 1 153 153 SER N N 15 122.43 0.03 . 1 . . . . A 188 SER N . 30779 1 762 . 1 . 1 154 154 GLU H H 1 7.576 0.01 . 1 . . . . A 189 GLU H . 30779 1 763 . 1 . 1 154 154 GLU C C 13 174.379 0.05 . 1 . . . . A 189 GLU C . 30779 1 764 . 1 . 1 154 154 GLU CA C 13 56.816 0.05 . 1 . . . . A 189 GLU CA . 30779 1 765 . 1 . 1 154 154 GLU N N 15 118.549 0.03 . 1 . . . . A 189 GLU N . 30779 1 766 . 1 . 1 155 155 VAL H H 1 8.273 0.01 . 1 . . . . A 190 VAL H . 30779 1 767 . 1 . 1 155 155 VAL HA H 1 4.562 0.01 . 1 . . . . A 190 VAL HA . 30779 1 768 . 1 . 1 155 155 VAL C C 13 174.891 0.05 . 1 . . . . A 190 VAL C . 30779 1 769 . 1 . 1 155 155 VAL CA C 13 62.08 0.05 . 1 . . . . A 190 VAL CA . 30779 1 770 . 1 . 1 155 155 VAL N N 15 126.557 0.03 . 1 . . . . A 190 VAL N . 30779 1 771 . 1 . 1 156 156 THR H H 1 8.706 0.01 . 1 . . . . A 191 THR H . 30779 1 772 . 1 . 1 156 156 THR HA H 1 4.431 0.01 . 1 . . . . A 191 THR HA . 30779 1 773 . 1 . 1 156 156 THR C C 13 171.625 0.05 . 1 . . . . A 191 THR C . 30779 1 774 . 1 . 1 156 156 THR CA C 13 62.699 0.05 . 1 . . . . A 191 THR CA . 30779 1 775 . 1 . 1 156 156 THR N N 15 120.457 0.03 . 1 . . . . A 191 THR N . 30779 1 776 . 1 . 1 157 157 PHE HA H 1 5.039 0.01 . 1 . . . . A 192 PHE HA . 30779 1 777 . 1 . 1 157 157 PHE C C 13 175.568 0.05 . 1 . . . . A 192 PHE C . 30779 1 778 . 1 . 1 157 157 PHE CA C 13 56.385 0.05 . 1 . . . . A 192 PHE CA . 30779 1 779 . 1 . 1 157 157 PHE CB C 13 40.683 0.05 . 1 . . . . A 192 PHE CB . 30779 1 780 . 1 . 1 158 158 GLY H H 1 8.665 0.01 . 1 . . . . A 193 GLY H . 30779 1 781 . 1 . 1 158 158 GLY HA2 H 1 3.77 0.01 . 1 . . . . A 193 GLY HA2 . 30779 1 782 . 1 . 1 158 158 GLY C C 13 172.246 0.05 . 1 . . . . A 193 GLY C . 30779 1 783 . 1 . 1 158 158 GLY CA C 13 44.185 0.05 . 1 . . . . A 193 GLY CA . 30779 1 784 . 1 . 1 158 158 GLY N N 15 109.255 0.03 . 1 . . . . A 193 GLY N . 30779 1 785 . 1 . 1 159 159 ASN H H 1 8.354 0.01 . 1 . . . . A 194 ASN H . 30779 1 786 . 1 . 1 159 159 ASN HA H 1 4.576 0.01 . 1 . . . . A 194 ASN HA . 30779 1 787 . 1 . 1 159 159 ASN C C 13 179.128 0.05 . 1 . . . . A 194 ASN C . 30779 1 788 . 1 . 1 159 159 ASN CA C 13 54.694 0.05 . 1 . . . . A 194 ASN CA . 30779 1 789 . 1 . 1 159 159 ASN CB C 13 39.603 0.05 . 1 . . . . A 194 ASN CB . 30779 1 790 . 1 . 1 159 159 ASN N N 15 124.554 0.03 . 1 . . . . A 194 ASN N . 30779 1 stop_ save_