data_51378 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51378 _Entry.Title ; N-terminal domain of human HSP90 alpha1 form in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-N-furan-2-ylmethyl-2,4-dihydroxy-N-methyl-benzamide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-03-22 _Entry.Accession_date 2022-03-22 _Entry.Last_release_date 2022-03-22 _Entry.Original_release_date 2022-03-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Faustine Henot . . . . 51378 2 Elodie Crublet . . . . 51378 3 Matthias Frech . . . . 51378 4 Jerome Boisbouvier . . . . 51378 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institut de Biologie Structurale (CEA-CNRS-UGA)' . 51378 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51378 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 673 51378 '15N chemical shifts' 200 51378 '1H chemical shifts' 460 51378 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 . . 2022-10-21 2022-03-22 update BMRB 'update entry citation' 51378 1 . . 2022-07-12 2022-03-22 original author 'original release' 51378 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51378 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35701717 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR assignment of human HSP90 N-terminal domain bound to a long residence time resorcinol ligand ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 16 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 257 _Citation.Page_last 266 _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 Faustine Henot . . . . 51378 1 2 Elodie Crublet . . . . 51378 1 3 Matthias Frech . . . . 51378 1 4 Jerome Boisbouvier . . . . 51378 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51378 _Assembly.ID 1 _Assembly.Name 'N-terminal domain of human HSP90 alpha form in complex with a long residence time resorcinol inhibitor' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; N-terminal domain of human HSP90 alpha form in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-N-furan-2-ylmethyl-2,4-dihydroxy-N-methyl-benzamide ; _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 'N-terminal domain of human HSP90 alpha form' 1 $entity_1 . . yes native no no . . . 51378 1 2 'long residence time resorcinol inhibitor' 2 $entity_6FJ . . no native no yes . . . 51378 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51378 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; FENLYFQGDQPMEEEEVETF AFQAEIAQLMSLIINTFYSN KEIFLRELISNSSDALDKIR YESLTDPSKLDSGKELHINL IPNKQDRTLTIVDTGIGMTK ADLINNLGTIAKSGTKAFME ALQAGADISMIGQFGVGFYS AYLVAEKVTVITKHNDDEQY AWESSAGGSFTVRTDTGEPM GRGTKVILHLKEDQTEYLEE RRIKEIVKKHSQFIGYPITL FVEKERDKEVSDDEAE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 236 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PHE . 51378 1 2 . GLU . 51378 1 3 . ASN . 51378 1 4 . LEU . 51378 1 5 . TYR . 51378 1 6 . PHE . 51378 1 7 . GLN . 51378 1 8 . GLY . 51378 1 9 . ASP . 51378 1 10 . GLN . 51378 1 11 . PRO . 51378 1 12 . MET . 51378 1 13 . GLU . 51378 1 14 . GLU . 51378 1 15 . GLU . 51378 1 16 . GLU . 51378 1 17 . VAL . 51378 1 18 . GLU . 51378 1 19 . THR . 51378 1 20 . PHE . 51378 1 21 . ALA . 51378 1 22 . PHE . 51378 1 23 . GLN . 51378 1 24 . ALA . 51378 1 25 . GLU . 51378 1 26 . ILE . 51378 1 27 . ALA . 51378 1 28 . GLN . 51378 1 29 . LEU . 51378 1 30 . MET . 51378 1 31 . SER . 51378 1 32 . LEU . 51378 1 33 . ILE . 51378 1 34 . ILE . 51378 1 35 . ASN . 51378 1 36 . THR . 51378 1 37 . PHE . 51378 1 38 . TYR . 51378 1 39 . SER . 51378 1 40 . ASN . 51378 1 41 . LYS . 51378 1 42 . GLU . 51378 1 43 . ILE . 51378 1 44 . PHE . 51378 1 45 . LEU . 51378 1 46 . ARG . 51378 1 47 . GLU . 51378 1 48 . LEU . 51378 1 49 . ILE . 51378 1 50 . SER . 51378 1 51 . ASN . 51378 1 52 . SER . 51378 1 53 . SER . 51378 1 54 . ASP . 51378 1 55 . ALA . 51378 1 56 . LEU . 51378 1 57 . ASP . 51378 1 58 . LYS . 51378 1 59 . ILE . 51378 1 60 . ARG . 51378 1 61 . TYR . 51378 1 62 . GLU . 51378 1 63 . SER . 51378 1 64 . LEU . 51378 1 65 . THR . 51378 1 66 . ASP . 51378 1 67 . PRO . 51378 1 68 . SER . 51378 1 69 . LYS . 51378 1 70 . LEU . 51378 1 71 . ASP . 51378 1 72 . SER . 51378 1 73 . GLY . 51378 1 74 . LYS . 51378 1 75 . GLU . 51378 1 76 . LEU . 51378 1 77 . HIS . 51378 1 78 . ILE . 51378 1 79 . ASN . 51378 1 80 . LEU . 51378 1 81 . ILE . 51378 1 82 . PRO . 51378 1 83 . ASN . 51378 1 84 . LYS . 51378 1 85 . GLN . 51378 1 86 . ASP . 51378 1 87 . ARG . 51378 1 88 . THR . 51378 1 89 . LEU . 51378 1 90 . THR . 51378 1 91 . ILE . 51378 1 92 . VAL . 51378 1 93 . ASP . 51378 1 94 . THR . 51378 1 95 . GLY . 51378 1 96 . ILE . 51378 1 97 . GLY . 51378 1 98 . MET . 51378 1 99 . THR . 51378 1 100 . LYS . 51378 1 101 . ALA . 51378 1 102 . ASP . 51378 1 103 . LEU . 51378 1 104 . ILE . 51378 1 105 . ASN . 51378 1 106 . ASN . 51378 1 107 . LEU . 51378 1 108 . GLY . 51378 1 109 . THR . 51378 1 110 . ILE . 51378 1 111 . ALA . 51378 1 112 . LYS . 51378 1 113 . SER . 51378 1 114 . GLY . 51378 1 115 . THR . 51378 1 116 . LYS . 51378 1 117 . ALA . 51378 1 118 . PHE . 51378 1 119 . MET . 51378 1 120 . GLU . 51378 1 121 . ALA . 51378 1 122 . LEU . 51378 1 123 . GLN . 51378 1 124 . ALA . 51378 1 125 . GLY . 51378 1 126 . ALA . 51378 1 127 . ASP . 51378 1 128 . ILE . 51378 1 129 . SER . 51378 1 130 . MET . 51378 1 131 . ILE . 51378 1 132 . GLY . 51378 1 133 . GLN . 51378 1 134 . PHE . 51378 1 135 . GLY . 51378 1 136 . VAL . 51378 1 137 . GLY . 51378 1 138 . PHE . 51378 1 139 . TYR . 51378 1 140 . SER . 51378 1 141 . ALA . 51378 1 142 . TYR . 51378 1 143 . LEU . 51378 1 144 . VAL . 51378 1 145 . ALA . 51378 1 146 . GLU . 51378 1 147 . LYS . 51378 1 148 . VAL . 51378 1 149 . THR . 51378 1 150 . VAL . 51378 1 151 . ILE . 51378 1 152 . THR . 51378 1 153 . LYS . 51378 1 154 . HIS . 51378 1 155 . ASN . 51378 1 156 . ASP . 51378 1 157 . ASP . 51378 1 158 . GLU . 51378 1 159 . GLN . 51378 1 160 . TYR . 51378 1 161 . ALA . 51378 1 162 . TRP . 51378 1 163 . GLU . 51378 1 164 . SER . 51378 1 165 . SER . 51378 1 166 . ALA . 51378 1 167 . GLY . 51378 1 168 . GLY . 51378 1 169 . SER . 51378 1 170 . PHE . 51378 1 171 . THR . 51378 1 172 . VAL . 51378 1 173 . ARG . 51378 1 174 . THR . 51378 1 175 . ASP . 51378 1 176 . THR . 51378 1 177 . GLY . 51378 1 178 . GLU . 51378 1 179 . PRO . 51378 1 180 . MET . 51378 1 181 . GLY . 51378 1 182 . ARG . 51378 1 183 . GLY . 51378 1 184 . THR . 51378 1 185 . LYS . 51378 1 186 . VAL . 51378 1 187 . ILE . 51378 1 188 . LEU . 51378 1 189 . HIS . 51378 1 190 . LEU . 51378 1 191 . LYS . 51378 1 192 . GLU . 51378 1 193 . ASP . 51378 1 194 . GLN . 51378 1 195 . THR . 51378 1 196 . GLU . 51378 1 197 . TYR . 51378 1 198 . LEU . 51378 1 199 . GLU . 51378 1 200 . GLU . 51378 1 201 . ARG . 51378 1 202 . ARG . 51378 1 203 . ILE . 51378 1 204 . LYS . 51378 1 205 . GLU . 51378 1 206 . ILE . 51378 1 207 . VAL . 51378 1 208 . LYS . 51378 1 209 . LYS . 51378 1 210 . HIS . 51378 1 211 . SER . 51378 1 212 . GLN . 51378 1 213 . PHE . 51378 1 214 . ILE . 51378 1 215 . GLY . 51378 1 216 . TYR . 51378 1 217 . PRO . 51378 1 218 . ILE . 51378 1 219 . THR . 51378 1 220 . LEU . 51378 1 221 . PHE . 51378 1 222 . VAL . 51378 1 223 . GLU . 51378 1 224 . LYS . 51378 1 225 . GLU . 51378 1 226 . ARG . 51378 1 227 . ASP . 51378 1 228 . LYS . 51378 1 229 . GLU . 51378 1 230 . VAL . 51378 1 231 . SER . 51378 1 232 . ASP . 51378 1 233 . ASP . 51378 1 234 . GLU . 51378 1 235 . ALA . 51378 1 236 . GLU . 51378 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 . PHE 1 1 51378 1 . GLU 2 2 51378 1 . ASN 3 3 51378 1 . LEU 4 4 51378 1 . TYR 5 5 51378 1 . PHE 6 6 51378 1 . GLN 7 7 51378 1 . GLY 8 8 51378 1 . ASP 9 9 51378 1 . GLN 10 10 51378 1 . PRO 11 11 51378 1 . MET 12 12 51378 1 . GLU 13 13 51378 1 . GLU 14 14 51378 1 . GLU 15 15 51378 1 . GLU 16 16 51378 1 . VAL 17 17 51378 1 . GLU 18 18 51378 1 . THR 19 19 51378 1 . PHE 20 20 51378 1 . ALA 21 21 51378 1 . PHE 22 22 51378 1 . GLN 23 23 51378 1 . ALA 24 24 51378 1 . GLU 25 25 51378 1 . ILE 26 26 51378 1 . ALA 27 27 51378 1 . GLN 28 28 51378 1 . LEU 29 29 51378 1 . MET 30 30 51378 1 . SER 31 31 51378 1 . LEU 32 32 51378 1 . ILE 33 33 51378 1 . ILE 34 34 51378 1 . ASN 35 35 51378 1 . THR 36 36 51378 1 . PHE 37 37 51378 1 . TYR 38 38 51378 1 . SER 39 39 51378 1 . ASN 40 40 51378 1 . LYS 41 41 51378 1 . GLU 42 42 51378 1 . ILE 43 43 51378 1 . PHE 44 44 51378 1 . LEU 45 45 51378 1 . ARG 46 46 51378 1 . GLU 47 47 51378 1 . LEU 48 48 51378 1 . ILE 49 49 51378 1 . SER 50 50 51378 1 . ASN 51 51 51378 1 . SER 52 52 51378 1 . SER 53 53 51378 1 . ASP 54 54 51378 1 . ALA 55 55 51378 1 . LEU 56 56 51378 1 . ASP 57 57 51378 1 . LYS 58 58 51378 1 . ILE 59 59 51378 1 . ARG 60 60 51378 1 . TYR 61 61 51378 1 . GLU 62 62 51378 1 . SER 63 63 51378 1 . LEU 64 64 51378 1 . THR 65 65 51378 1 . ASP 66 66 51378 1 . PRO 67 67 51378 1 . SER 68 68 51378 1 . LYS 69 69 51378 1 . LEU 70 70 51378 1 . ASP 71 71 51378 1 . SER 72 72 51378 1 . GLY 73 73 51378 1 . LYS 74 74 51378 1 . GLU 75 75 51378 1 . LEU 76 76 51378 1 . HIS 77 77 51378 1 . ILE 78 78 51378 1 . ASN 79 79 51378 1 . LEU 80 80 51378 1 . ILE 81 81 51378 1 . PRO 82 82 51378 1 . ASN 83 83 51378 1 . LYS 84 84 51378 1 . GLN 85 85 51378 1 . ASP 86 86 51378 1 . ARG 87 87 51378 1 . THR 88 88 51378 1 . LEU 89 89 51378 1 . THR 90 90 51378 1 . ILE 91 91 51378 1 . VAL 92 92 51378 1 . ASP 93 93 51378 1 . THR 94 94 51378 1 . GLY 95 95 51378 1 . ILE 96 96 51378 1 . GLY 97 97 51378 1 . MET 98 98 51378 1 . THR 99 99 51378 1 . LYS 100 100 51378 1 . ALA 101 101 51378 1 . ASP 102 102 51378 1 . LEU 103 103 51378 1 . ILE 104 104 51378 1 . ASN 105 105 51378 1 . ASN 106 106 51378 1 . LEU 107 107 51378 1 . GLY 108 108 51378 1 . THR 109 109 51378 1 . ILE 110 110 51378 1 . ALA 111 111 51378 1 . LYS 112 112 51378 1 . SER 113 113 51378 1 . GLY 114 114 51378 1 . THR 115 115 51378 1 . LYS 116 116 51378 1 . ALA 117 117 51378 1 . PHE 118 118 51378 1 . MET 119 119 51378 1 . GLU 120 120 51378 1 . ALA 121 121 51378 1 . LEU 122 122 51378 1 . GLN 123 123 51378 1 . ALA 124 124 51378 1 . GLY 125 125 51378 1 . ALA 126 126 51378 1 . ASP 127 127 51378 1 . ILE 128 128 51378 1 . SER 129 129 51378 1 . MET 130 130 51378 1 . ILE 131 131 51378 1 . GLY 132 132 51378 1 . GLN 133 133 51378 1 . PHE 134 134 51378 1 . GLY 135 135 51378 1 . VAL 136 136 51378 1 . GLY 137 137 51378 1 . PHE 138 138 51378 1 . TYR 139 139 51378 1 . SER 140 140 51378 1 . ALA 141 141 51378 1 . TYR 142 142 51378 1 . LEU 143 143 51378 1 . VAL 144 144 51378 1 . ALA 145 145 51378 1 . GLU 146 146 51378 1 . LYS 147 147 51378 1 . VAL 148 148 51378 1 . THR 149 149 51378 1 . VAL 150 150 51378 1 . ILE 151 151 51378 1 . THR 152 152 51378 1 . LYS 153 153 51378 1 . HIS 154 154 51378 1 . ASN 155 155 51378 1 . ASP 156 156 51378 1 . ASP 157 157 51378 1 . GLU 158 158 51378 1 . GLN 159 159 51378 1 . TYR 160 160 51378 1 . ALA 161 161 51378 1 . TRP 162 162 51378 1 . GLU 163 163 51378 1 . SER 164 164 51378 1 . SER 165 165 51378 1 . ALA 166 166 51378 1 . GLY 167 167 51378 1 . GLY 168 168 51378 1 . SER 169 169 51378 1 . PHE 170 170 51378 1 . THR 171 171 51378 1 . VAL 172 172 51378 1 . ARG 173 173 51378 1 . THR 174 174 51378 1 . ASP 175 175 51378 1 . THR 176 176 51378 1 . GLY 177 177 51378 1 . GLU 178 178 51378 1 . PRO 179 179 51378 1 . MET 180 180 51378 1 . GLY 181 181 51378 1 . ARG 182 182 51378 1 . GLY 183 183 51378 1 . THR 184 184 51378 1 . LYS 185 185 51378 1 . VAL 186 186 51378 1 . ILE 187 187 51378 1 . LEU 188 188 51378 1 . HIS 189 189 51378 1 . LEU 190 190 51378 1 . LYS 191 191 51378 1 . GLU 192 192 51378 1 . ASP 193 193 51378 1 . GLN 194 194 51378 1 . THR 195 195 51378 1 . GLU 196 196 51378 1 . TYR 197 197 51378 1 . LEU 198 198 51378 1 . GLU 199 199 51378 1 . GLU 200 200 51378 1 . ARG 201 201 51378 1 . ARG 202 202 51378 1 . ILE 203 203 51378 1 . LYS 204 204 51378 1 . GLU 205 205 51378 1 . ILE 206 206 51378 1 . VAL 207 207 51378 1 . LYS 208 208 51378 1 . LYS 209 209 51378 1 . HIS 210 210 51378 1 . SER 211 211 51378 1 . GLN 212 212 51378 1 . PHE 213 213 51378 1 . ILE 214 214 51378 1 . GLY 215 215 51378 1 . TYR 216 216 51378 1 . PRO 217 217 51378 1 . ILE 218 218 51378 1 . THR 219 219 51378 1 . LEU 220 220 51378 1 . PHE 221 221 51378 1 . VAL 222 222 51378 1 . GLU 223 223 51378 1 . LYS 224 224 51378 1 . GLU 225 225 51378 1 . ARG 226 226 51378 1 . ASP 227 227 51378 1 . LYS 228 228 51378 1 . GLU 229 229 51378 1 . VAL 230 230 51378 1 . SER 231 231 51378 1 . ASP 232 232 51378 1 . ASP 233 233 51378 1 . GLU 234 234 51378 1 . ALA 235 235 51378 1 . GLU 236 236 51378 1 stop_ save_ save_entity_6FJ _Entity.Sf_category entity _Entity.Sf_framecode entity_6FJ _Entity.Entry_ID 51378 _Entity.ID 2 _Entity.BMRB_code 6FJ _Entity.Name entity_6FJ _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID 6FJ _Entity.Nonpolymer_comp_label $chem_comp_6FJ _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 424.382 _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 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(furan-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide BMRB 51378 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(furan-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide BMRB 51378 2 6FJ 'Three letter code' 51378 2 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 1 6FJ $chem_comp_6FJ 51378 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51378 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51378 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51378 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21-DE3-RIL . . plasmid . . pET-28 . . . 51378 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_6FJ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_6FJ _Chem_comp.Entry_ID 51378 _Chem_comp.ID 6FJ _Chem_comp.Provenance PDB _Chem_comp.Name 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(furan-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 6FJ _Chem_comp.PDB_code 6FJ _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 6FJ _Chem_comp.Number_atoms_all 48 _Chem_comp.Number_atoms_nh 31 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C21H17FN4O5/c1-25(11-12-5-4-8-31-12)20(29)14-9-13(17(27)10-18(14)28)19-23-24-21(30)26(19)16-7-3-2-6-15(16)22/h2-10,27-28H,11H2,1H3,(H,24,30) ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C21 H17 F N4 O5' _Chem_comp.Formula_weight 424.382 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 5J20 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CN(Cc1ccco1)C(=O)c2cc(c(cc2O)O)C3=NNC(=O)N3c4ccccc4F SMILES 'OpenEye OEToolkits' 2.0.4 51378 6FJ CN(Cc1ccco1)C(=O)c2cc(c(cc2O)O)C3=NNC(=O)N3c4ccccc4F SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.4 51378 6FJ CN(Cc1occc1)C(=O)c2cc(c(O)cc2O)C3=NNC(=O)N3c4ccccc4F SMILES CACTVS 3.385 51378 6FJ CN(Cc1occc1)C(=O)c2cc(c(O)cc2O)C3=NNC(=O)N3c4ccccc4F SMILES_CANONICAL CACTVS 3.385 51378 6FJ ; InChI=1S/C21H17FN4O5/c1-25(11-12-5-4-8-31-12)20(29)14-9-13(17(27)10-18(14)28)19-23-24-21(30)26(19)16-7-3-2-6-15(16)22/h2-10,27-28H,11H2,1H3,(H,24,30) ; InChI InChI 1.03 51378 6FJ PAVRUOXGJYRCJO-UHFFFAOYSA-N InChIKey InChI 1.03 51378 6FJ c1cccc(c1N4C(c3c(cc(O)c(C(=O)N(Cc2ccco2)C)c3)O)=NNC4=O)F SMILES ACDLabs 12.01 51378 6FJ stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 5-[4-(2-fluorophenyl)-5-oxidanylidene-1~{H}-1,2,4-triazol-3-yl]-~{N}-(furan-2-ylmethyl)-~{N}-methyl-2,4-bis(oxidanyl)benzamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.4 51378 6FJ 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(furan-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide 'SYSTEMATIC NAME' ACDLabs 12.01 51378 6FJ stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . N 0 . . . 1 Y N . . . . 0.179 . 36.988 . 24.459 . -2.006 -1.800 -1.640 1 . 51378 6FJ C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . -0.190 . 31.906 . 26.052 . 0.815 2.745 -0.222 2 . 51378 6FJ C3 C3 C3 C3 . C . . N 0 . . . 1 Y N . . . . -1.446 . 32.245 . 25.498 . -0.299 3.497 0.113 3 . 51378 6FJ C7 C7 C7 C4 . C . . N 0 . . . 1 Y N . . . . 1.007 . 32.367 . 25.452 . 0.685 1.368 -0.467 4 . 51378 6FJ C8 C8 C8 C5 . C . . N 0 . . . 1 N N . . . . -0.337 . 34.325 . 22.507 . -3.007 0.877 0.082 5 . 51378 6FJ C14 C14 C14 C6 . C . . N 0 . . . 1 N N . . . . 0.044 . 36.083 . 21.236 . -4.589 -0.669 0.106 6 . 51378 6FJ C16 C16 C16 C7 . C . . N 0 . . . 1 Y N . . . . 0.927 . 36.228 . 23.542 . -2.315 -1.469 -0.328 7 . 51378 6FJ C19 C19 C19 C8 . C . . N 0 . . . 1 Y N . . . . 2.180 . 37.531 . 25.722 . -0.439 -3.434 -0.858 8 . 51378 6FJ C20 C20 C20 C9 . C . . N 0 . . . 1 N N . . . . 2.378 . 31.976 . 25.891 . 1.869 0.568 -0.828 9 . 51378 6FJ C24 C24 C24 C10 . C . . N 0 . . . 1 Y N . . . . 5.115 . 30.319 . 24.534 . 4.595 -0.886 0.072 10 . 51378 6FJ C30 C30 C30 C11 . C . . N 0 . . . 1 Y N . . . . 5.772 . 29.208 . 24.118 . 5.111 -1.263 1.255 11 . 51378 6FJ C4 C4 C4 C12 . C . . N 0 . . . 1 Y N . . . . -1.487 . 32.966 . 24.291 . -1.542 2.895 0.213 12 . 51378 6FJ C5 C5 C5 C13 . C . . N 0 . . . 1 Y N . . . . -0.301 . 33.455 . 23.709 . -1.679 1.518 -0.025 13 . 51378 6FJ C6 C6 C6 C14 . C . . N 0 . . . 1 Y N . . . . 0.938 . 33.105 . 24.259 . -0.566 0.759 -0.367 14 . 51378 6FJ N9 N9 N9 N1 . N . . N 0 . . . 1 N N . . . . -0.936 . 34.078 . 21.351 . -4.132 1.491 0.321 15 . 51378 6FJ N10 N10 N10 N2 . N . . N 0 . . . 1 N N . . . . 0.281 . 35.569 . 22.458 . -3.266 -0.473 -0.060 16 . 51378 6FJ O11 O11 O11 O1 . O . . N 0 . . . 1 N N . . . . -2.689 . 33.298 . 23.728 . -2.629 3.636 0.542 17 . 51378 6FJ O12 O12 O12 O2 . O . . N 0 . . . 1 N N . . . . -0.096 . 31.183 . 27.189 . 2.030 3.339 -0.318 18 . 51378 6FJ N13 N13 N13 N3 . N . . N 0 . . . 1 N N . . . . -0.698 . 35.195 . 20.532 . -5.154 0.532 0.344 19 . 51378 6FJ O15 O15 O15 O3 . O . . N 0 . . . 1 N N . . . . 0.416 . 37.196 . 20.867 . -5.170 -1.738 0.048 20 . 51378 6FJ C17 C17 C17 C15 . C . . N 0 . . . 1 Y N . . . . 2.316 . 36.130 . 23.744 . -1.680 -2.126 0.720 21 . 51378 6FJ C18 C18 C18 C16 . C . . N 0 . . . 1 Y N . . . . 2.941 . 36.776 . 24.824 . -0.743 -3.108 0.451 22 . 51378 6FJ N21 N21 N21 N4 . N . . N 0 . . . 1 N N . . . . 2.939 . 30.785 . 25.502 . 2.203 -0.510 -0.093 23 . 51378 6FJ O22 O22 O22 O4 . O . . N 0 . . . 1 N N . . . . 3.035 . 32.800 . 26.505 . 2.544 0.882 -1.790 24 . 51378 6FJ C23 C23 C23 C17 . C . . N 0 . . . 1 N N . . . . 4.336 . 30.448 . 25.827 . 3.302 -1.379 -0.524 25 . 51378 6FJ C25 C25 C25 C18 . C . . N 0 . . . 1 Y N . . . . 0.809 . 37.617 . 25.536 . -1.069 -2.781 -1.901 26 . 51378 6FJ C26 C26 C26 C19 . C . . N 0 . . . 1 N N . . . . 2.186 . 29.731 . 24.825 . 1.469 -0.815 1.137 27 . 51378 6FJ O27 O27 O27 O5 . O . . N 0 . . . 1 Y N . . . . 5.261 . 31.292 . 23.605 . 5.426 0.010 -0.487 28 . 51378 6FJ C28 C28 C28 C20 . C . . N 0 . . . 1 Y N . . . . 6.018 . 30.833 . 22.597 . 6.478 0.211 0.323 29 . 51378 6FJ C29 C29 C29 C21 . C . . N 0 . . . 1 Y N . . . . 6.343 . 29.543 . 22.863 . 6.326 -0.558 1.416 30 . 51378 6FJ F31 F31 F31 F1 . F . . N 0 . . . 1 N N . . . . 3.043 . 35.414 . 22.863 . -1.978 -1.807 1.998 31 . 51378 6FJ H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . -0.889 . 37.086 . 24.330 . -2.500 -1.294 -2.456 32 . 51378 6FJ H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . -2.360 . 31.955 . 25.994 . -0.198 4.556 0.298 33 . 51378 6FJ H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . 2.654 . 38.040 . 26.549 . 0.293 -4.201 -1.065 34 . 51378 6FJ H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . 5.845 . 28.263 . 24.635 . 4.680 -1.969 1.949 35 . 51378 6FJ H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . 1.849 . 33.405 . 23.762 . -0.670 -0.299 -0.555 36 . 51378 6FJ H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . -3.393 . 32.899 . 24.225 . -3.092 4.014 -0.218 37 . 51378 6FJ H7 H7 H7 H7 . H . . N 0 . . . 1 N N . . . . -0.966 . 30.939 . 27.483 . 2.530 3.349 0.509 38 . 51378 6FJ H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . -1.020 . 35.314 . 19.593 . -6.096 0.702 0.502 39 . 51378 6FJ H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . 4.009 . 36.689 . 24.961 . -0.250 -3.620 1.264 40 . 51378 6FJ H10 H10 H10 H10 . H . . N 0 . . . 1 N N . . . . 4.369 . 29.496 . 26.376 . 3.373 -1.362 -1.612 41 . 51378 6FJ H11 H11 H11 H11 . H . . N 0 . . . 1 N N . . . . 4.775 . 31.244 . 26.446 . 3.112 -2.398 -0.188 42 . 51378 6FJ H12 H12 H12 H12 . H . . N 0 . . . 1 N N . . . . 0.215 . 38.182 . 26.239 . -0.832 -3.042 -2.922 43 . 51378 6FJ H13 H13 H13 H13 . H . . N 0 . . . 1 N N . . . . 1.162 . 30.080 . 24.628 . 1.891 -0.243 1.964 44 . 51378 6FJ H14 H14 H14 H14 . H . . N 0 . . . 1 N N . . . . 2.678 . 29.483 . 23.873 . 0.420 -0.547 1.010 45 . 51378 6FJ H15 H15 H15 H15 . H . . N 0 . . . 1 N N . . . . 2.152 . 28.836 . 25.464 . 1.548 -1.880 1.354 46 . 51378 6FJ H16 H16 H16 H16 . H . . N 0 . . . 1 N N . . . . 6.317 . 31.394 . 21.724 . 7.306 0.877 0.130 47 . 51378 6FJ H17 H17 H17 H17 . H . . N 0 . . . 1 N N . . . . 6.930 . 28.890 . 22.234 . 7.002 -0.624 2.256 48 . 51378 6FJ stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N13 C14 N N 1 . 51378 6FJ 2 . SING N13 N9 N N 2 . 51378 6FJ 3 . DOUB O15 C14 N N 3 . 51378 6FJ 4 . SING C14 N10 N N 4 . 51378 6FJ 5 . DOUB N9 C8 N N 5 . 51378 6FJ 6 . SING N10 C8 N N 6 . 51378 6FJ 7 . SING N10 C16 N N 7 . 51378 6FJ 8 . SING C8 C5 N N 8 . 51378 6FJ 9 . DOUB C28 C29 Y N 9 . 51378 6FJ 10 . SING C28 O27 Y N 10 . 51378 6FJ 11 . SING F31 C17 N N 11 . 51378 6FJ 12 . SING C29 C30 Y N 12 . 51378 6FJ 13 . DOUB C16 C17 Y N 13 . 51378 6FJ 14 . SING C16 C1 Y N 14 . 51378 6FJ 15 . SING O27 C24 Y N 15 . 51378 6FJ 16 . DOUB C5 C6 Y N 16 . 51378 6FJ 17 . SING C5 C4 Y N 17 . 51378 6FJ 18 . SING O11 C4 N N 18 . 51378 6FJ 19 . SING C17 C18 Y N 19 . 51378 6FJ 20 . DOUB C30 C24 Y N 20 . 51378 6FJ 21 . SING C6 C7 Y N 21 . 51378 6FJ 22 . DOUB C4 C3 Y N 22 . 51378 6FJ 23 . DOUB C1 C25 Y N 23 . 51378 6FJ 24 . SING C24 C23 N N 24 . 51378 6FJ 25 . DOUB C18 C19 Y N 25 . 51378 6FJ 26 . SING C26 N21 N N 26 . 51378 6FJ 27 . SING C7 C20 N N 27 . 51378 6FJ 28 . DOUB C7 C2 Y N 28 . 51378 6FJ 29 . SING C3 C2 Y N 29 . 51378 6FJ 30 . SING N21 C23 N N 30 . 51378 6FJ 31 . SING N21 C20 N N 31 . 51378 6FJ 32 . SING C25 C19 Y N 32 . 51378 6FJ 33 . DOUB C20 O22 N N 33 . 51378 6FJ 34 . SING C2 O12 N N 34 . 51378 6FJ 35 . SING C1 H1 N N 35 . 51378 6FJ 36 . SING C3 H2 N N 36 . 51378 6FJ 37 . SING C19 H3 N N 37 . 51378 6FJ 38 . SING C30 H4 N N 38 . 51378 6FJ 39 . SING C6 H5 N N 39 . 51378 6FJ 40 . SING O11 H6 N N 40 . 51378 6FJ 41 . SING O12 H7 N N 41 . 51378 6FJ 42 . SING N13 H8 N N 42 . 51378 6FJ 43 . SING C18 H9 N N 43 . 51378 6FJ 44 . SING C23 H10 N N 44 . 51378 6FJ 45 . SING C23 H11 N N 45 . 51378 6FJ 46 . SING C25 H12 N N 46 . 51378 6FJ 47 . SING C26 H13 N N 47 . 51378 6FJ 48 . SING C26 H14 N N 48 . 51378 6FJ 49 . SING C26 H15 N N 49 . 51378 6FJ 50 . SING C28 H16 N N 50 . 51378 6FJ 51 . SING C29 H17 N N 51 . 51378 6FJ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51378 _Sample.ID 1 _Sample.Name sample_1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'HSP90 N-terminal domain, U-[2H,15N,13C] 0.6 mM' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'N-terminal domain of human HSP90-alpha' '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $entity_1 . . 0.5 . . mM . . . . 51378 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 51378 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 51378 1 4 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 51378 1 5 'long residence time resorcinol inhibitor' 'natural abundance' . . 2 $entity_6FJ . . 1.3 . . mM . . . . 51378 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51378 _Sample.ID 2 _Sample.Name sample_2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% 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 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 51378 2 2 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 51378 2 3 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 51378 2 4 'long residence time resorcinol inhibitor' 'natural abundance' . . 2 $entity_6FJ . . 1.3 . . mM . . . . 51378 2 5 'N-terminal domain of human HSP90-alpha' 'U-[2H,15N,12C], Ala-[13C1H3]b, Met-[13C1H3]e, Leu/Val-[13C1H3]pro-S, Ile-[13C1H3]d1, Thr-[13C1H3]g' . . 1 $entity_1 . . 0.5 . . mM . . . . 51378 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 51378 _Sample.ID 3 _Sample.Name sample_3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% 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 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 51378 3 2 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 51378 3 3 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 51378 3 4 'long residence time resorcinol inhibitor' 'natural abundance' . . 2 $entity_6FJ . . 0.63 . . mM . . . . 51378 3 5 'N-terminal domain of human HSP90-alpha' ; U-[2H, 15N, 13C], Ile-[2,3,4,4-2H4; 1,2,3,4-13C4; [13C1H3]d1/ [12C2H3]g2], Leu-[2,3,3,4-2H4; 1,2,3,4-13C4; [13C1H3]pro-S/[12C2H3]pro-R], Val-[2,3-2H2; 1,2,3-13C3; [13C1H3]pro-S/[12C2H3]pro-R] ; . . 1 $entity_1 . . 0.25 . . mM . . . . 51378 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 51378 _Sample.ID 4 _Sample.Name sample_4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% 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 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 51378 4 2 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 51378 4 3 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 51378 4 4 'long residence time resorcinol inhibitor' 'natural abundance' . . 2 $entity_6FJ . . 0.43-1.03 . . mM . . . . 51378 4 5 'N-terminal domain of human HSP90-alpha' 'U-[2H, 15N, 12C], Ala-[13C1H3]b' . . 1 $entity_1 . . 0.17-0.41 . . mM . . . . 51378 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 51378 _Sample.ID 5 _Sample.Name sample_5 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% 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 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 51378 5 2 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 51378 5 3 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 51378 5 4 'long residence time resorcinol inhibitor' 'natural abundance' . . 2 $entity_6FJ . . 0.18-0.45 . . mM . . . . 51378 5 5 'N-terminal domain of human HSP90-alpha' 'U-[2H, 15N, 12C], Met-[13C1H3]e' . . 1 $entity_1 . . 0.07-0.18 . . mM . . . . 51378 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 51378 _Sample.ID 6 _Sample.Name sample_6 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% 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 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 51378 6 2 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 51378 6 3 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 51378 6 4 'long residence time resorcinol inhibitor' 'natural abundance' . . 2 $entity_6FJ . . 0.3-0.9 . . mM . . . . 51378 6 5 'N-terminal domain of human HSP90-alpha' 'U-[2H, 15N, 12C], Thr-[13C1H3]g' . . 1 $entity_1 . . 0.12-0.36 . . mM . . . . 51378 6 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 51378 _Sample.ID 7 _Sample.Name sample_7 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% 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 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 51378 7 2 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 51378 7 3 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 51378 7 4 'long residence time resorcinol inhibitor' 'natural abundance' . . 2 $entity_6FJ . . 0.1-0.28 . . mM . . . . 51378 7 5 'N-terminal domain of human HSP90-alpha' 'U-[2H, 15N, 12C], Ile-[13C1H3]d1' . . 1 $entity_1 . . 0.04-0.11 . . mM . . . . 51378 7 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 51378 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.15 . M 51378 1 pH 7.5 . pH 51378 1 pressure 1 . atm 51378 1 temperature 308 . K 51378 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 51378 _Sample_condition_list.ID 2 _Sample_condition_list.Name sample_conditions_2 _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' 0.15 . M 51378 2 pH* 7.8 . pH 51378 2 pressure 1 . atm 51378 2 temperature 308 . K 51378 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51378 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51378 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51378 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details ; NMRPipe: A multidimensional spectral processing system based on UNIX pipes Delaglio F, Grzesiek S, Vuister GW, et al. J Biomol NMR, 6:277-293, (1995) ; loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51378 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51378 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version '2 and 3' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51378 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51378 _Software.ID 4 _Software.Type . _Software.Name MAGIC _Software.Version . _Software.DOI . _Software.Details ; Monneau YR, Rossi P, Bhaumik A, et al (2017) Automatic methyl assignment in large proteins by the MAGIC algorithm. J. Biomol. NMR 69:215-227. ; loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'Methyl assignment' . 51378 4 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 51378 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 950' _NMR_spectrometer.Details 'Equipped with a 5 mm cryogenically cooled pulsed-field-gradient triple resonance probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51378 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker 850' _NMR_spectrometer.Details 'Equipped with a 1.7 mm cryogenically cooled pulsed-field-gradient triple resonance probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 51378 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 'Bruker 600' _NMR_spectrometer.Details 'Equipped with a 5 mm cryogenically cooled pulsed-field-gradient triple resonance probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51378 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51378 1 2 '3D HNCO' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51378 1 3 '3D HNCA' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51378 1 4 '3D HN(CA)CO' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51378 1 5 '3D HN(CO)CA' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51378 1 6 '3D HN(CA)CB' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51378 1 7 '3D HN(COCA)CB' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51378 1 8 '2D 1H-13C HMQC' yes no no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51378 1 9 '3D CCH HMQC-NOESY-HMQC' yes no no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51378 1 10 '3D HCC' yes no no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51378 1 11 '3D HC(C)C' yes no no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51378 1 12 '3D HC(CC)C' yes no no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51378 1 13 '2D 1H-13C HMQC' yes no no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51378 1 14 '2D 1H-13C HMQC' yes no no . . . . . . . . . . 5 $sample_5 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51378 1 15 '2D 1H-13C HMQC' yes no no . . . . . . . . . . 6 $sample_6 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51378 1 16 '2D 1H-13C HMQC' yes no no . . . . . . . . . . 7 $sample_7 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51378 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-15N TROSY' Backbone_3D_experiments_308K.zip . 'NMR experiment directory' . 'See BT-NH in Backbone_3D_experiments_308K.zip' 51378 1 2 '3D HNCO' Backbone_3D_experiments_308K.zip . 'NMR experiment directory' . 'See HNCO in Backbone_3D_experiments_308K.zip' 51378 1 3 '3D HNCA' Backbone_3D_experiments_308K.zip . 'NMR experiment directory' . 'See HNCA in Backbone_3D_experiments_308K.zip' 51378 1 4 '3D HN(CA)CO' Backbone_3D_experiments_308K.zip . 'NMR experiment directory' . 'See HN(CA)CO in Backbone_3D_experiments_308K.zip' 51378 1 5 '3D HN(CO)CA' Backbone_3D_experiments_308K.zip . 'NMR experiment directory' . 'See HN(CO)CA in Backbone_3D_experiments_308K.zip' 51378 1 6 '3D HN(CA)CB' Backbone_3D_experiments_308K.zip . 'NMR experiment directory' . 'See HN(CA)CB in Backbone_3D_experiments_308K.zip' 51378 1 7 '3D HN(COCA)CB' Backbone_3D_experiments_308K.zip . 'NMR experiment directory' . 'See HN(COCA)CB in Backbone_3D_experiments_308K.zip' 51378 1 8 '2D 1H-13C HMQC' 2D-1H-13C-HMQC_308K.zip . 'NMR experiment directory' . . 51378 1 9 '3D CCH HMQC-NOESY-HMQC' 3D_HMQC_NOESY_HMQC_308K.zip . 'NMR experiment directory' . . 51378 1 10 '3D HCC' HCCs_experiments_308K.zip . 'NMR experiment directory' . 'See HCC in HCCs_experiments_308K.zip' 51378 1 11 '3D HC(C)C' HCCs_experiments_308K.zip . 'NMR experiment directory' . 'See HC(C)C in HCCs_experiments_308K.zip' 51378 1 12 '3D HC(CC)C' HCCs_experiments_308K.zip . 'NMR experiment directory' . 'See HC(CC)C in HCCs_experiments_308K.zip' 51378 1 13 '2D 1H-13C HMQC' Mutants_Alanine_308K.zip . 'NMR experiment directory' . . 51378 1 14 '2D 1H-13C HMQC' Mutant_Methionine_308K.zip . 'NMR experiment directory' . . 51378 1 15 '2D 1H-13C HMQC' Mutants_Threonine_308K.zip . 'NMR experiment directory' . . 51378 1 16 '2D 1H-13C HMQC' Mutants_Isoleucine_308K.zip . 'NMR experiment directory' . . 51378 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 51378 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Chemical shifts referenced to DSS' _Chem_shift_reference.Details 'Cb of Alanines given in the file Chemical_shifts_HSP90A_ligand_308K come from the 2D 1H-13C HMQC spectrum.' 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 carbon' . . . . ppm 0 na indirect 1 . . . . . 51378 1 H 1 DSS 'methyl protons' . . . . ppm 0 na indirect 1 . . . 'Assigned chemical shifts were corrected from the TROSY effect at 600 MHz' . 51378 1 N 15 DSS nitrogen . . . . ppm 0 na indirect 1 . . . 'Assigned chemical shifts were corrected from the TROSY effect at 600 MHz' . 51378 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 51378 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Chemical shifts assignment of human HSP90-NTD alpha form in complex' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY' . . . 51378 1 2 '3D HNCO' . . . 51378 1 3 '3D HNCA' . . . 51378 1 4 '3D HN(CA)CO' . . . 51378 1 5 '3D HN(CO)CA' . . . 51378 1 6 '3D HN(CA)CB' . . . 51378 1 7 '3D HN(COCA)CB' . . . 51378 1 8 '2D 1H-13C HMQC' . . . 51378 1 9 '3D CCH HMQC-NOESY-HMQC' . . . 51378 1 10 '3D HCC' . . . 51378 1 11 '3D HC(C)C' . . . 51378 1 12 '3D HC(CC)C' . . . 51378 1 13 '2D 1H-13C HMQC' . . . 51378 1 14 '2D 1H-13C HMQC' . . . 51378 1 15 '2D 1H-13C HMQC' . . . 51378 1 16 '2D 1H-13C HMQC' . . . 51378 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51378 1 2 $software_2 . . 51378 1 3 $software_3 . . 51378 1 4 $software_4 . . 51378 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 12 12 MET HE1 H 1 2.12 0.05 . 1 . . . . . 12 MET ME . 51378 1 2 . 1 . 1 12 12 MET HE2 H 1 2.12 0.05 . 1 . . . . . 12 MET ME . 51378 1 3 . 1 . 1 12 12 MET HE3 H 1 2.12 0.05 . 1 . . . . . 12 MET ME . 51378 1 4 . 1 . 1 12 12 MET CE C 13 16.94 0.05 . 1 . . . . . 12 MET CE . 51378 1 5 . 1 . 1 17 17 VAL H H 1 8.11 0.05 . 1 . . . . . 17 VAL H . 51378 1 6 . 1 . 1 17 17 VAL HG21 H 1 0.95 0.05 . 1 . . . . . 17 VAL MG2 . 51378 1 7 . 1 . 1 17 17 VAL HG22 H 1 0.95 0.05 . 1 . . . . . 17 VAL MG2 . 51378 1 8 . 1 . 1 17 17 VAL HG23 H 1 0.95 0.05 . 1 . . . . . 17 VAL MG2 . 51378 1 9 . 1 . 1 17 17 VAL C C 13 175.80 0.05 . 1 . . . . . 17 VAL C . 51378 1 10 . 1 . 1 17 17 VAL CA C 13 61.53 0.05 . 1 . . . . . 17 VAL CA . 51378 1 11 . 1 . 1 17 17 VAL CB C 13 32.56 0.05 . 1 . . . . . 17 VAL CB . 51378 1 12 . 1 . 1 17 17 VAL CG2 C 13 20.49 0.05 . 1 . . . . . 17 VAL CG2 . 51378 1 13 . 1 . 1 17 17 VAL N N 15 121.16 0.05 . 1 . . . . . 17 VAL N . 51378 1 14 . 1 . 1 18 18 GLU H H 1 8.53 0.05 . 1 . . . . . 18 GLU H . 51378 1 15 . 1 . 1 18 18 GLU C C 13 175.77 0.05 . 1 . . . . . 18 GLU C . 51378 1 16 . 1 . 1 18 18 GLU CA C 13 56.10 0.05 . 1 . . . . . 18 GLU CA . 51378 1 17 . 1 . 1 18 18 GLU CB C 13 30.10 0.05 . 1 . . . . . 18 GLU CB . 51378 1 18 . 1 . 1 18 18 GLU N N 15 124.80 0.05 . 1 . . . . . 18 GLU N . 51378 1 19 . 1 . 1 19 19 THR H H 1 8.08 0.05 . 1 . . . . . 19 THR H . 51378 1 20 . 1 . 1 19 19 THR HG21 H 1 1.16 0.05 . 1 . . . . . 19 THR MG . 51378 1 21 . 1 . 1 19 19 THR HG22 H 1 1.16 0.05 . 1 . . . . . 19 THR MG . 51378 1 22 . 1 . 1 19 19 THR HG23 H 1 1.16 0.05 . 1 . . . . . 19 THR MG . 51378 1 23 . 1 . 1 19 19 THR C C 13 173.61 0.05 . 1 . . . . . 19 THR C . 51378 1 24 . 1 . 1 19 19 THR CA C 13 61.19 0.05 . 1 . . . . . 19 THR CA . 51378 1 25 . 1 . 1 19 19 THR CB C 13 70.03 0.05 . 1 . . . . . 19 THR CB . 51378 1 26 . 1 . 1 19 19 THR CG2 C 13 21.36 0.05 . 1 . . . . . 19 THR CG2 . 51378 1 27 . 1 . 1 19 19 THR N N 15 116.56 0.05 . 1 . . . . . 19 THR N . 51378 1 28 . 1 . 1 20 20 PHE H H 1 8.54 0.05 . 1 . . . . . 20 PHE H . 51378 1 29 . 1 . 1 20 20 PHE C C 13 174.17 0.05 . 1 . . . . . 20 PHE C . 51378 1 30 . 1 . 1 20 20 PHE CA C 13 56.63 0.05 . 1 . . . . . 20 PHE CA . 51378 1 31 . 1 . 1 20 20 PHE CB C 13 39.89 0.05 . 1 . . . . . 20 PHE CB . 51378 1 32 . 1 . 1 20 20 PHE N N 15 123.40 0.05 . 1 . . . . . 20 PHE N . 51378 1 33 . 1 . 1 21 21 ALA H H 1 8.21 0.05 . 1 . . . . . 21 ALA H . 51378 1 34 . 1 . 1 21 21 ALA HB1 H 1 1.33 0.05 . 1 . . . . . 21 ALA MB . 51378 1 35 . 1 . 1 21 21 ALA HB2 H 1 1.33 0.05 . 1 . . . . . 21 ALA MB . 51378 1 36 . 1 . 1 21 21 ALA HB3 H 1 1.33 0.05 . 1 . . . . . 21 ALA MB . 51378 1 37 . 1 . 1 21 21 ALA C C 13 176.94 0.05 . 1 . . . . . 21 ALA C . 51378 1 38 . 1 . 1 21 21 ALA CA C 13 51.45 0.05 . 1 . . . . . 21 ALA CA . 51378 1 39 . 1 . 1 21 21 ALA CB C 13 20.31 0.05 . 1 . . . . . 21 ALA CB . 51378 1 40 . 1 . 1 21 21 ALA N N 15 125.59 0.05 . 1 . . . . . 21 ALA N . 51378 1 41 . 1 . 1 22 22 PHE H H 1 8.28 0.05 . 1 . . . . . 22 PHE H . 51378 1 42 . 1 . 1 22 22 PHE C C 13 174.75 0.05 . 1 . . . . . 22 PHE C . 51378 1 43 . 1 . 1 22 22 PHE CA C 13 56.79 0.05 . 1 . . . . . 22 PHE CA . 51378 1 44 . 1 . 1 22 22 PHE CB C 13 39.50 0.05 . 1 . . . . . 22 PHE CB . 51378 1 45 . 1 . 1 22 22 PHE N N 15 119.40 0.05 . 1 . . . . . 22 PHE N . 51378 1 46 . 1 . 1 24 24 ALA HB1 H 1 1.44 0.05 . 1 . . . . . 24 ALA MB . 51378 1 47 . 1 . 1 24 24 ALA HB2 H 1 1.44 0.05 . 1 . . . . . 24 ALA MB . 51378 1 48 . 1 . 1 24 24 ALA HB3 H 1 1.44 0.05 . 1 . . . . . 24 ALA MB . 51378 1 49 . 1 . 1 24 24 ALA CB C 13 18.00 0.05 . 1 . . . . . 24 ALA CB . 51378 1 50 . 1 . 1 25 25 GLU C C 13 178.00 0.05 . 1 . . . . . 25 GLU C . 51378 1 51 . 1 . 1 25 25 GLU CA C 13 58.14 0.05 . 1 . . . . . 25 GLU CA . 51378 1 52 . 1 . 1 26 26 ILE H H 1 8.79 0.05 . 1 . . . . . 26 ILE H . 51378 1 53 . 1 . 1 26 26 ILE HD11 H 1 0.83 0.05 . 1 . . . . . 26 ILE MD . 51378 1 54 . 1 . 1 26 26 ILE HD12 H 1 0.83 0.05 . 1 . . . . . 26 ILE MD . 51378 1 55 . 1 . 1 26 26 ILE HD13 H 1 0.83 0.05 . 1 . . . . . 26 ILE MD . 51378 1 56 . 1 . 1 26 26 ILE C C 13 177.37 0.05 . 1 . . . . . 26 ILE C . 51378 1 57 . 1 . 1 26 26 ILE CA C 13 62.33 0.05 . 1 . . . . . 26 ILE CA . 51378 1 58 . 1 . 1 26 26 ILE CB C 13 37.2 0.05 . 1 . . . . . 26 ILE CB . 51378 1 59 . 1 . 1 26 26 ILE CD1 C 13 13.28 0.05 . 1 . . . . . 26 ILE CD1 . 51378 1 60 . 1 . 1 26 26 ILE N N 15 117.74 0.05 . 1 . . . . . 26 ILE N . 51378 1 61 . 1 . 1 27 27 ALA H H 1 7.86 0.05 . 1 . . . . . 27 ALA H . 51378 1 62 . 1 . 1 27 27 ALA HB1 H 1 1.57 0.05 . 1 . . . . . 27 ALA MB . 51378 1 63 . 1 . 1 27 27 ALA HB2 H 1 1.57 0.05 . 1 . . . . . 27 ALA MB . 51378 1 64 . 1 . 1 27 27 ALA HB3 H 1 1.57 0.05 . 1 . . . . . 27 ALA MB . 51378 1 65 . 1 . 1 27 27 ALA C C 13 180.81 0.05 . 1 . . . . . 27 ALA C . 51378 1 66 . 1 . 1 27 27 ALA CA C 13 55.05 0.05 . 1 . . . . . 27 ALA CA . 51378 1 67 . 1 . 1 27 27 ALA CB C 13 18.34 0.05 . 1 . . . . . 27 ALA CB . 51378 1 68 . 1 . 1 27 27 ALA N N 15 122.97 0.05 . 1 . . . . . 27 ALA N . 51378 1 69 . 1 . 1 28 28 GLN H H 1 8.15 0.05 . 1 . . . . . 28 GLN H . 51378 1 70 . 1 . 1 28 28 GLN C C 13 178.93 0.05 . 1 . . . . . 28 GLN C . 51378 1 71 . 1 . 1 28 28 GLN CA C 13 58.45 0.05 . 1 . . . . . 28 GLN CA . 51378 1 72 . 1 . 1 28 28 GLN CB C 13 27.45 0.05 . 1 . . . . . 28 GLN CB . 51378 1 73 . 1 . 1 28 28 GLN N N 15 117.18 0.05 . 1 . . . . . 28 GLN N . 51378 1 74 . 1 . 1 29 29 LEU H H 1 8.11 0.05 . 1 . . . . . 29 LEU H . 51378 1 75 . 1 . 1 29 29 LEU HD21 H 1 0.79 0.05 . 1 . . . . . 29 LEU MD2 . 51378 1 76 . 1 . 1 29 29 LEU HD22 H 1 0.79 0.05 . 1 . . . . . 29 LEU MD2 . 51378 1 77 . 1 . 1 29 29 LEU HD23 H 1 0.79 0.05 . 1 . . . . . 29 LEU MD2 . 51378 1 78 . 1 . 1 29 29 LEU C C 13 178.54 0.05 . 1 . . . . . 29 LEU C . 51378 1 79 . 1 . 1 29 29 LEU CA C 13 57.48 0.05 . 1 . . . . . 29 LEU CA . 51378 1 80 . 1 . 1 29 29 LEU CB C 13 39.98 0.05 . 1 . . . . . 29 LEU CB . 51378 1 81 . 1 . 1 29 29 LEU CD2 C 13 24.89 0.05 . 1 . . . . . 29 LEU CD2 . 51378 1 82 . 1 . 1 29 29 LEU N N 15 123.03 0.05 . 1 . . . . . 29 LEU N . 51378 1 83 . 1 . 1 30 30 MET H H 1 8.73 0.05 . 1 . . . . . 30 MET H . 51378 1 84 . 1 . 1 30 30 MET HE1 H 1 1.61 0.05 . 1 . . . . . 30 MET ME . 51378 1 85 . 1 . 1 30 30 MET HE2 H 1 1.61 0.05 . 1 . . . . . 30 MET ME . 51378 1 86 . 1 . 1 30 30 MET HE3 H 1 1.61 0.05 . 1 . . . . . 30 MET ME . 51378 1 87 . 1 . 1 30 30 MET C C 13 178.14 0.05 . 1 . . . . . 30 MET C . 51378 1 88 . 1 . 1 30 30 MET CA C 13 58.42 0.05 . 1 . . . . . 30 MET CA . 51378 1 89 . 1 . 1 30 30 MET CB C 13 31.56 0.05 . 1 . . . . . 30 MET CB . 51378 1 90 . 1 . 1 30 30 MET CE C 13 17.08 0.05 . 1 . . . . . 30 MET CE . 51378 1 91 . 1 . 1 30 30 MET N N 15 118.07 0.05 . 1 . . . . . 30 MET N . 51378 1 92 . 1 . 1 31 31 SER H H 1 7.83 0.05 . 1 . . . . . 31 SER H . 51378 1 93 . 1 . 1 31 31 SER CA C 13 61.28 0.05 . 1 . . . . . 31 SER CA . 51378 1 94 . 1 . 1 31 31 SER CB C 13 62.32 0.05 . 1 . . . . . 31 SER CB . 51378 1 95 . 1 . 1 31 31 SER N N 15 112.1 0.05 . 1 . . . . . 31 SER N . 51378 1 96 . 1 . 1 32 32 LEU H H 1 7.62 0.05 . 1 . . . . . 32 LEU H . 51378 1 97 . 1 . 1 32 32 LEU HD21 H 1 0.88 0.05 . 1 . . . . . 32 LEU MD2 . 51378 1 98 . 1 . 1 32 32 LEU HD22 H 1 0.88 0.05 . 1 . . . . . 32 LEU MD2 . 51378 1 99 . 1 . 1 32 32 LEU HD23 H 1 0.88 0.05 . 1 . . . . . 32 LEU MD2 . 51378 1 100 . 1 . 1 32 32 LEU C C 13 180.07 0.05 . 1 . . . . . 32 LEU C . 51378 1 101 . 1 . 1 32 32 LEU CA C 13 57.72 0.05 . 1 . . . . . 32 LEU CA . 51378 1 102 . 1 . 1 32 32 LEU CB C 13 41.06 0.05 . 1 . . . . . 32 LEU CB . 51378 1 103 . 1 . 1 32 32 LEU CD2 C 13 24.97 0.05 . 1 . . . . . 32 LEU CD2 . 51378 1 104 . 1 . 1 32 32 LEU N N 15 122.32 0.05 . 1 . . . . . 32 LEU N . 51378 1 105 . 1 . 1 33 33 ILE HD11 H 1 0.48 0.05 . 1 . . . . . 33 ILE MD . 51378 1 106 . 1 . 1 33 33 ILE HD12 H 1 0.48 0.05 . 1 . . . . . 33 ILE MD . 51378 1 107 . 1 . 1 33 33 ILE HD13 H 1 0.48 0.05 . 1 . . . . . 33 ILE MD . 51378 1 108 . 1 . 1 33 33 ILE C C 13 178.2 0.05 . 1 . . . . . 33 ILE C . 51378 1 109 . 1 . 1 33 33 ILE CA C 13 64.69 0.05 . 1 . . . . . 33 ILE CA . 51378 1 110 . 1 . 1 33 33 ILE CB C 13 36.5 0.05 . 1 . . . . . 33 ILE CB . 51378 1 111 . 1 . 1 33 33 ILE CD1 C 13 12.18 0.05 . 1 . . . . . 33 ILE CD1 . 51378 1 112 . 1 . 1 34 34 ILE H H 1 8.51 0.05 . 1 . . . . . 34 ILE H . 51378 1 113 . 1 . 1 34 34 ILE HD11 H 1 0.88 0.05 . 1 . . . . . 34 ILE MD . 51378 1 114 . 1 . 1 34 34 ILE HD12 H 1 0.88 0.05 . 1 . . . . . 34 ILE MD . 51378 1 115 . 1 . 1 34 34 ILE HD13 H 1 0.88 0.05 . 1 . . . . . 34 ILE MD . 51378 1 116 . 1 . 1 34 34 ILE C C 13 177.88 0.05 . 1 . . . . . 34 ILE C . 51378 1 117 . 1 . 1 34 34 ILE CA C 13 64.63 0.05 . 1 . . . . . 34 ILE CA . 51378 1 118 . 1 . 1 34 34 ILE CB C 13 36.96 0.05 . 1 . . . . . 34 ILE CB . 51378 1 119 . 1 . 1 34 34 ILE CD1 C 13 13.49 0.05 . 1 . . . . . 34 ILE CD1 . 51378 1 120 . 1 . 1 34 34 ILE N N 15 120.24 0.05 . 1 . . . . . 34 ILE N . 51378 1 121 . 1 . 1 35 35 ASN H H 1 7.95 0.05 . 1 . . . . . 35 ASN H . 51378 1 122 . 1 . 1 35 35 ASN C C 13 177.37 0.05 . 1 . . . . . 35 ASN C . 51378 1 123 . 1 . 1 35 35 ASN CA C 13 55.54 0.05 . 1 . . . . . 35 ASN CA . 51378 1 124 . 1 . 1 35 35 ASN CB C 13 38.46 0.05 . 1 . . . . . 35 ASN CB . 51378 1 125 . 1 . 1 35 35 ASN N N 15 115.49 0.05 . 1 . . . . . 35 ASN N . 51378 1 126 . 1 . 1 36 36 THR H H 1 8.04 0.05 . 1 . . . . . 36 THR H . 51378 1 127 . 1 . 1 36 36 THR HG21 H 1 0.77 0.05 . 1 . . . . . 36 THR MG . 51378 1 128 . 1 . 1 36 36 THR HG22 H 1 0.77 0.05 . 1 . . . . . 36 THR MG . 51378 1 129 . 1 . 1 36 36 THR HG23 H 1 0.77 0.05 . 1 . . . . . 36 THR MG . 51378 1 130 . 1 . 1 36 36 THR C C 13 175.28 0.05 . 1 . . . . . 36 THR C . 51378 1 131 . 1 . 1 36 36 THR CA C 13 65.09 0.05 . 1 . . . . . 36 THR CA . 51378 1 132 . 1 . 1 36 36 THR CB C 13 69.00 0.05 . 1 . . . . . 36 THR CB . 51378 1 133 . 1 . 1 36 36 THR CG2 C 13 20.71 0.05 . 1 . . . . . 36 THR CG2 . 51378 1 134 . 1 . 1 36 36 THR N N 15 114.78 0.05 . 1 . . . . . 36 THR N . 51378 1 135 . 1 . 1 37 37 PHE H H 1 7.96 0.05 . 1 . . . . . 37 PHE H . 51378 1 136 . 1 . 1 37 37 PHE C C 13 176.18 0.05 . 1 . . . . . 37 PHE C . 51378 1 137 . 1 . 1 37 37 PHE CA C 13 58.36 0.05 . 1 . . . . . 37 PHE CA . 51378 1 138 . 1 . 1 37 37 PHE CB C 13 38.36 0.05 . 1 . . . . . 37 PHE CB . 51378 1 139 . 1 . 1 37 37 PHE N N 15 119.57 0.05 . 1 . . . . . 37 PHE N . 51378 1 140 . 1 . 1 38 38 TYR N N 15 120.51 0.05 . 1 . . . . . 38 TYR N . 51378 1 141 . 1 . 1 40 40 ASN C C 13 174.9 0.05 . 1 . . . . . 40 ASN C . 51378 1 142 . 1 . 1 40 40 ASN CA C 13 52.00 0.05 . 1 . . . . . 40 ASN CA . 51378 1 143 . 1 . 1 40 40 ASN CB C 13 38.50 0.05 . 1 . . . . . 40 ASN CB . 51378 1 144 . 1 . 1 41 41 LYS H H 1 8.31 0.05 . 1 . . . . . 41 LYS H . 51378 1 145 . 1 . 1 41 41 LYS C C 13 176.91 0.05 . 1 . . . . . 41 LYS C . 51378 1 146 . 1 . 1 41 41 LYS CA C 13 58.91 0.05 . 1 . . . . . 41 LYS CA . 51378 1 147 . 1 . 1 41 41 LYS CB C 13 31.47 0.05 . 1 . . . . . 41 LYS CB . 51378 1 148 . 1 . 1 41 41 LYS N N 15 119.71 0.05 . 1 . . . . . 41 LYS N . 51378 1 149 . 1 . 1 42 42 GLU H H 1 8.23 0.05 . 1 . . . . . 42 GLU H . 51378 1 150 . 1 . 1 42 42 GLU C C 13 175.51 0.05 . 1 . . . . . 42 GLU C . 51378 1 151 . 1 . 1 42 42 GLU CA C 13 57.73 0.05 . 1 . . . . . 42 GLU CA . 51378 1 152 . 1 . 1 42 42 GLU CB C 13 28.44 0.05 . 1 . . . . . 42 GLU CB . 51378 1 153 . 1 . 1 42 42 GLU N N 15 114.14 0.05 . 1 . . . . . 42 GLU N . 51378 1 154 . 1 . 1 43 43 ILE H H 1 7.04 0.05 . 1 . . . . . 43 ILE H . 51378 1 155 . 1 . 1 43 43 ILE HD11 H 1 0.46 0.05 . 1 . . . . . 43 ILE MD . 51378 1 156 . 1 . 1 43 43 ILE HD12 H 1 0.46 0.05 . 1 . . . . . 43 ILE MD . 51378 1 157 . 1 . 1 43 43 ILE HD13 H 1 0.46 0.05 . 1 . . . . . 43 ILE MD . 51378 1 158 . 1 . 1 43 43 ILE C C 13 176.65 0.05 . 1 . . . . . 43 ILE C . 51378 1 159 . 1 . 1 43 43 ILE CA C 13 61.7 0.05 . 1 . . . . . 43 ILE CA . 51378 1 160 . 1 . 1 43 43 ILE CB C 13 37.61 0.05 . 1 . . . . . 43 ILE CB . 51378 1 161 . 1 . 1 43 43 ILE CD1 C 13 13.79 0.05 . 1 . . . . . 43 ILE CD1 . 51378 1 162 . 1 . 1 43 43 ILE N N 15 114.04 0.05 . 1 . . . . . 43 ILE N . 51378 1 163 . 1 . 1 44 44 PHE H H 1 7.96 0.05 . 1 . . . . . 44 PHE H . 51378 1 164 . 1 . 1 44 44 PHE C C 13 175.44 0.05 . 1 . . . . . 44 PHE C . 51378 1 165 . 1 . 1 44 44 PHE CA C 13 59.69 0.05 . 1 . . . . . 44 PHE CA . 51378 1 166 . 1 . 1 44 44 PHE CB C 13 37.06 0.05 . 1 . . . . . 44 PHE CB . 51378 1 167 . 1 . 1 44 44 PHE N N 15 120.63 0.05 . 1 . . . . . 44 PHE N . 51378 1 168 . 1 . 1 45 45 LEU HD21 H 1 0.65 0.05 . 1 . . . . . 45 LEU MD2 . 51378 1 169 . 1 . 1 45 45 LEU HD22 H 1 0.65 0.05 . 1 . . . . . 45 LEU MD2 . 51378 1 170 . 1 . 1 45 45 LEU HD23 H 1 0.65 0.05 . 1 . . . . . 45 LEU MD2 . 51378 1 171 . 1 . 1 45 45 LEU C C 13 177.88 0.05 . 1 . . . . . 45 LEU C . 51378 1 172 . 1 . 1 45 45 LEU CA C 13 55.71 0.05 . 1 . . . . . 45 LEU CA . 51378 1 173 . 1 . 1 45 45 LEU CB C 13 40.12 0.05 . 1 . . . . . 45 LEU CB . 51378 1 174 . 1 . 1 45 45 LEU CD2 C 13 25.16 0.05 . 1 . . . . . 45 LEU CD2 . 51378 1 175 . 1 . 1 46 46 ARG H H 1 6.62 0.05 . 1 . . . . . 46 ARG H . 51378 1 176 . 1 . 1 46 46 ARG C C 13 178.95 0.05 . 1 . . . . . 46 ARG C . 51378 1 177 . 1 . 1 46 46 ARG CA C 13 58.41 0.05 . 1 . . . . . 46 ARG CA . 51378 1 178 . 1 . 1 46 46 ARG CB C 13 28.79 0.05 . 1 . . . . . 46 ARG CB . 51378 1 179 . 1 . 1 46 46 ARG N N 15 117.49 0.05 . 1 . . . . . 46 ARG N . 51378 1 180 . 1 . 1 47 47 GLU H H 1 7.66 0.05 . 1 . . . . . 47 GLU H . 51378 1 181 . 1 . 1 47 47 GLU C C 13 178.6 0.05 . 1 . . . . . 47 GLU C . 51378 1 182 . 1 . 1 47 47 GLU CA C 13 57.51 0.05 . 1 . . . . . 47 GLU CA . 51378 1 183 . 1 . 1 47 47 GLU CB C 13 27.69 0.05 . 1 . . . . . 47 GLU CB . 51378 1 184 . 1 . 1 47 47 GLU N N 15 116.34 0.05 . 1 . . . . . 47 GLU N . 51378 1 185 . 1 . 1 48 48 LEU H H 1 7.55 0.05 . 1 . . . . . 48 LEU H . 51378 1 186 . 1 . 1 48 48 LEU HD21 H 1 0.9 0.05 . 1 . . . . . 48 LEU MD2 . 51378 1 187 . 1 . 1 48 48 LEU HD22 H 1 0.9 0.05 . 1 . . . . . 48 LEU MD2 . 51378 1 188 . 1 . 1 48 48 LEU HD23 H 1 0.9 0.05 . 1 . . . . . 48 LEU MD2 . 51378 1 189 . 1 . 1 48 48 LEU C C 13 180.16 0.05 . 1 . . . . . 48 LEU C . 51378 1 190 . 1 . 1 48 48 LEU CA C 13 57.96 0.05 . 1 . . . . . 48 LEU CA . 51378 1 191 . 1 . 1 48 48 LEU CB C 13 39.14 0.05 . 1 . . . . . 48 LEU CB . 51378 1 192 . 1 . 1 48 48 LEU CD2 C 13 22.99 0.05 . 1 . . . . . 48 LEU CD2 . 51378 1 193 . 1 . 1 48 48 LEU N N 15 117.31 0.05 . 1 . . . . . 48 LEU N . 51378 1 194 . 1 . 1 49 49 ILE H H 1 8.14 0.05 . 1 . . . . . 49 ILE H . 51378 1 195 . 1 . 1 49 49 ILE HD11 H 1 0.77 0.05 . 1 . . . . . 49 ILE MD . 51378 1 196 . 1 . 1 49 49 ILE HD12 H 1 0.77 0.05 . 1 . . . . . 49 ILE MD . 51378 1 197 . 1 . 1 49 49 ILE HD13 H 1 0.77 0.05 . 1 . . . . . 49 ILE MD . 51378 1 198 . 1 . 1 49 49 ILE C C 13 177.71 0.05 . 1 . . . . . 49 ILE C . 51378 1 199 . 1 . 1 49 49 ILE CA C 13 65.63 0.05 . 1 . . . . . 49 ILE CA . 51378 1 200 . 1 . 1 49 49 ILE CB C 13 36.2 0.05 . 1 . . . . . 49 ILE CB . 51378 1 201 . 1 . 1 49 49 ILE CD1 C 13 13.71 0.05 . 1 . . . . . 49 ILE CD1 . 51378 1 202 . 1 . 1 49 49 ILE N N 15 118.7 0.05 . 1 . . . . . 49 ILE N . 51378 1 203 . 1 . 1 50 50 SER H H 1 8.15 0.05 . 1 . . . . . 50 SER H . 51378 1 204 . 1 . 1 50 50 SER C C 13 176.73 0.05 . 1 . . . . . 50 SER C . 51378 1 205 . 1 . 1 50 50 SER CA C 13 61.86 0.05 . 1 . . . . . 50 SER CA . 51378 1 206 . 1 . 1 50 50 SER N N 15 116.44 0.05 . 1 . . . . . 50 SER N . 51378 1 207 . 1 . 1 51 51 ASN H H 1 8.3 0.05 . 1 . . . . . 51 ASN H . 51378 1 208 . 1 . 1 51 51 ASN C C 13 178.1 0.05 . 1 . . . . . 51 ASN C . 51378 1 209 . 1 . 1 51 51 ASN CA C 13 55.68 0.05 . 1 . . . . . 51 ASN CA . 51378 1 210 . 1 . 1 51 51 ASN CB C 13 34.38 0.05 . 1 . . . . . 51 ASN CB . 51378 1 211 . 1 . 1 51 51 ASN N N 15 122.45 0.05 . 1 . . . . . 51 ASN N . 51378 1 212 . 1 . 1 52 52 SER H H 1 8.38 0.05 . 1 . . . . . 52 SER H . 51378 1 213 . 1 . 1 52 52 SER CA C 13 63.81 0.05 . 1 . . . . . 52 SER CA . 51378 1 214 . 1 . 1 52 52 SER CB C 13 63.13 0.05 . 1 . . . . . 52 SER CB . 51378 1 215 . 1 . 1 52 52 SER N N 15 119.4 0.05 . 1 . . . . . 52 SER N . 51378 1 216 . 1 . 1 53 53 SER H H 1 8.45 0.05 . 1 . . . . . 53 SER H . 51378 1 217 . 1 . 1 53 53 SER CA C 13 61.45 0.05 . 1 . . . . . 53 SER CA . 51378 1 218 . 1 . 1 53 53 SER CB C 13 62.56 0.05 . 1 . . . . . 53 SER CB . 51378 1 219 . 1 . 1 53 53 SER N N 15 116.15 0.05 . 1 . . . . . 53 SER N . 51378 1 220 . 1 . 1 54 54 ASP H H 1 8.31 0.05 . 1 . . . . . 54 ASP H . 51378 1 221 . 1 . 1 54 54 ASP C C 13 179.02 0.05 . 1 . . . . . 54 ASP C . 51378 1 222 . 1 . 1 54 54 ASP CA C 13 57.28 0.05 . 1 . . . . . 54 ASP CA . 51378 1 223 . 1 . 1 54 54 ASP CB C 13 40.08 0.05 . 1 . . . . . 54 ASP CB . 51378 1 224 . 1 . 1 54 54 ASP N N 15 120.65 0.05 . 1 . . . . . 54 ASP N . 51378 1 225 . 1 . 1 55 55 ALA H H 1 8.02 0.05 . 1 . . . . . 55 ALA H . 51378 1 226 . 1 . 1 55 55 ALA HB1 H 1 1.58 0.05 . 1 . . . . . 55 ALA MB . 51378 1 227 . 1 . 1 55 55 ALA HB2 H 1 1.58 0.05 . 1 . . . . . 55 ALA MB . 51378 1 228 . 1 . 1 55 55 ALA HB3 H 1 1.58 0.05 . 1 . . . . . 55 ALA MB . 51378 1 229 . 1 . 1 55 55 ALA C C 13 181.39 0.05 . 1 . . . . . 55 ALA C . 51378 1 230 . 1 . 1 55 55 ALA CA C 13 54.85 0.05 . 1 . . . . . 55 ALA CA . 51378 1 231 . 1 . 1 55 55 ALA CB C 13 19.54 0.05 . 1 . . . . . 55 ALA CB . 51378 1 232 . 1 . 1 55 55 ALA N N 15 121.80 0.05 . 1 . . . . . 55 ALA N . 51378 1 233 . 1 . 1 56 56 LEU H H 1 8.48 0.05 . 1 . . . . . 56 LEU H . 51378 1 234 . 1 . 1 56 56 LEU HD21 H 1 0.44 0.05 . 1 . . . . . 56 LEU MD2 . 51378 1 235 . 1 . 1 56 56 LEU HD22 H 1 0.44 0.05 . 1 . . . . . 56 LEU MD2 . 51378 1 236 . 1 . 1 56 56 LEU HD23 H 1 0.44 0.05 . 1 . . . . . 56 LEU MD2 . 51378 1 237 . 1 . 1 56 56 LEU C C 13 177.62 0.05 . 1 . . . . . 56 LEU C . 51378 1 238 . 1 . 1 56 56 LEU CA C 13 57.61 0.05 . 1 . . . . . 56 LEU CA . 51378 1 239 . 1 . 1 56 56 LEU CB C 13 39.68 0.05 . 1 . . . . . 56 LEU CB . 51378 1 240 . 1 . 1 56 56 LEU CD2 C 13 26.24 0.05 . 1 . . . . . 56 LEU CD2 . 51378 1 241 . 1 . 1 56 56 LEU N N 15 124.88 0.05 . 1 . . . . . 56 LEU N . 51378 1 242 . 1 . 1 57 57 ASP H H 1 8.85 0.05 . 1 . . . . . 57 ASP H . 51378 1 243 . 1 . 1 57 57 ASP C C 13 178.79 0.05 . 1 . . . . . 57 ASP C . 51378 1 244 . 1 . 1 57 57 ASP CA C 13 56.95 0.05 . 1 . . . . . 57 ASP CA . 51378 1 245 . 1 . 1 57 57 ASP CB C 13 39.23 0.05 . 1 . . . . . 57 ASP CB . 51378 1 246 . 1 . 1 57 57 ASP N N 15 120.12 0.05 . 1 . . . . . 57 ASP N . 51378 1 247 . 1 . 1 58 58 LYS H H 1 7.8 0.05 . 1 . . . . . 58 LYS H . 51378 1 248 . 1 . 1 58 58 LYS C C 13 179.69 0.05 . 1 . . . . . 58 LYS C . 51378 1 249 . 1 . 1 58 58 LYS CA C 13 60.07 0.05 . 1 . . . . . 58 LYS CA . 51378 1 250 . 1 . 1 58 58 LYS CB C 13 32.22 0.05 . 1 . . . . . 58 LYS CB . 51378 1 251 . 1 . 1 58 58 LYS N N 15 116.76 0.05 . 1 . . . . . 58 LYS N . 51378 1 252 . 1 . 1 59 59 ILE H H 1 7.34 0.05 . 1 . . . . . 59 ILE H . 51378 1 253 . 1 . 1 59 59 ILE HD11 H 1 0.92 0.05 . 1 . . . . . 59 ILE MD . 51378 1 254 . 1 . 1 59 59 ILE HD12 H 1 0.92 0.05 . 1 . . . . . 59 ILE MD . 51378 1 255 . 1 . 1 59 59 ILE HD13 H 1 0.92 0.05 . 1 . . . . . 59 ILE MD . 51378 1 256 . 1 . 1 59 59 ILE C C 13 176.05 0.05 . 1 . . . . . 59 ILE C . 51378 1 257 . 1 . 1 59 59 ILE CA C 13 59.76 0.05 . 1 . . . . . 59 ILE CA . 51378 1 258 . 1 . 1 59 59 ILE CB C 13 37.7 0.05 . 1 . . . . . 59 ILE CB . 51378 1 259 . 1 . 1 59 59 ILE CD1 C 13 14.34 0.05 . 1 . . . . . 59 ILE CD1 . 51378 1 260 . 1 . 1 59 59 ILE N N 15 116.61 0.05 . 1 . . . . . 59 ILE N . 51378 1 261 . 1 . 1 60 60 ARG H H 1 8.64 0.05 . 1 . . . . . 60 ARG H . 51378 1 262 . 1 . 1 60 60 ARG C C 13 179.78 0.05 . 1 . . . . . 60 ARG C . 51378 1 263 . 1 . 1 60 60 ARG CA C 13 59.71 0.05 . 1 . . . . . 60 ARG CA . 51378 1 264 . 1 . 1 60 60 ARG CB C 13 29.28 0.05 . 1 . . . . . 60 ARG CB . 51378 1 265 . 1 . 1 60 60 ARG N N 15 127.23 0.05 . 1 . . . . . 60 ARG N . 51378 1 266 . 1 . 1 61 61 TYR H H 1 8.77 0.05 . 1 . . . . . 61 TYR H . 51378 1 267 . 1 . 1 61 61 TYR C C 13 179.73 0.05 . 1 . . . . . 61 TYR C . 51378 1 268 . 1 . 1 61 61 TYR CA C 13 60.82 0.05 . 1 . . . . . 61 TYR CA . 51378 1 269 . 1 . 1 61 61 TYR CB C 13 36.78 0.05 . 1 . . . . . 61 TYR CB . 51378 1 270 . 1 . 1 61 61 TYR N N 15 118.23 0.05 . 1 . . . . . 61 TYR N . 51378 1 271 . 1 . 1 62 62 GLU H H 1 7.95 0.05 . 1 . . . . . 62 GLU H . 51378 1 272 . 1 . 1 62 62 GLU CA C 13 59.75 0.05 . 1 . . . . . 62 GLU CA . 51378 1 273 . 1 . 1 62 62 GLU CB C 13 29.26 0.05 . 1 . . . . . 62 GLU CB . 51378 1 274 . 1 . 1 62 62 GLU N N 15 119.03 0.05 . 1 . . . . . 62 GLU N . 51378 1 275 . 1 . 1 63 63 SER H H 1 8.32 0.05 . 1 . . . . . 63 SER H . 51378 1 276 . 1 . 1 63 63 SER C C 13 174.91 0.05 . 1 . . . . . 63 SER C . 51378 1 277 . 1 . 1 63 63 SER CA C 13 59.8 0.05 . 1 . . . . . 63 SER CA . 51378 1 278 . 1 . 1 63 63 SER CB C 13 62.93 0.05 . 1 . . . . . 63 SER CB . 51378 1 279 . 1 . 1 63 63 SER N N 15 114.11 0.05 . 1 . . . . . 63 SER N . 51378 1 280 . 1 . 1 64 64 LEU H H 1 7.39 0.05 . 1 . . . . . 64 LEU H . 51378 1 281 . 1 . 1 64 64 LEU HD21 H 1 0.87 0.05 . 1 . . . . . 64 LEU MD2 . 51378 1 282 . 1 . 1 64 64 LEU HD22 H 1 0.87 0.05 . 1 . . . . . 64 LEU MD2 . 51378 1 283 . 1 . 1 64 64 LEU HD23 H 1 0.87 0.05 . 1 . . . . . 64 LEU MD2 . 51378 1 284 . 1 . 1 64 64 LEU C C 13 179.12 0.05 . 1 . . . . . 64 LEU C . 51378 1 285 . 1 . 1 64 64 LEU CA C 13 56.88 0.05 . 1 . . . . . 64 LEU CA . 51378 1 286 . 1 . 1 64 64 LEU CB C 13 40.54 0.05 . 1 . . . . . 64 LEU CB . 51378 1 287 . 1 . 1 64 64 LEU CD2 C 13 21.95 0.05 . 1 . . . . . 64 LEU CD2 . 51378 1 288 . 1 . 1 64 64 LEU N N 15 121.61 0.05 . 1 . . . . . 64 LEU N . 51378 1 289 . 1 . 1 65 65 THR H H 1 7.05 0.05 . 1 . . . . . 65 THR H . 51378 1 290 . 1 . 1 65 65 THR HG21 H 1 1.21 0.05 . 1 . . . . . 65 THR MG . 51378 1 291 . 1 . 1 65 65 THR HG22 H 1 1.21 0.05 . 1 . . . . . 65 THR MG . 51378 1 292 . 1 . 1 65 65 THR HG23 H 1 1.21 0.05 . 1 . . . . . 65 THR MG . 51378 1 293 . 1 . 1 65 65 THR C C 13 174.64 0.05 . 1 . . . . . 65 THR C . 51378 1 294 . 1 . 1 65 65 THR CA C 13 61.69 0.05 . 1 . . . . . 65 THR CA . 51378 1 295 . 1 . 1 65 65 THR CB C 13 68.99 0.05 . 1 . . . . . 65 THR CB . 51378 1 296 . 1 . 1 65 65 THR CG2 C 13 21.76 0.05 . 1 . . . . . 65 THR CG2 . 51378 1 297 . 1 . 1 65 65 THR N N 15 106.67 0.05 . 1 . . . . . 65 THR N . 51378 1 298 . 1 . 1 66 66 ASP H H 1 7.35 0.05 . 1 . . . . . 66 ASP H . 51378 1 299 . 1 . 1 66 66 ASP C C 13 173.44 0.05 . 1 . . . . . 66 ASP C . 51378 1 300 . 1 . 1 66 66 ASP CA C 13 50.92 0.05 . 1 . . . . . 66 ASP CA . 51378 1 301 . 1 . 1 66 66 ASP CB C 13 40.53 0.05 . 1 . . . . . 66 ASP CB . 51378 1 302 . 1 . 1 66 66 ASP N N 15 117.99 0.05 . 1 . . . . . 66 ASP N . 51378 1 303 . 1 . 1 67 67 PRO C C 13 178.94 0.05 . 1 . . . . . 67 PRO C . 51378 1 304 . 1 . 1 67 67 PRO CA C 13 64.22 0.05 . 1 . . . . . 67 PRO CA . 51378 1 305 . 1 . 1 67 67 PRO CB C 13 31.16 0.05 . 1 . . . . . 67 PRO CB . 51378 1 306 . 1 . 1 68 68 SER H H 1 8.09 0.05 . 1 . . . . . 68 SER H . 51378 1 307 . 1 . 1 68 68 SER C C 13 176.99 0.05 . 1 . . . . . 68 SER C . 51378 1 308 . 1 . 1 68 68 SER CA C 13 60.49 0.05 . 1 . . . . . 68 SER CA . 51378 1 309 . 1 . 1 68 68 SER CB C 13 62.3 0.05 . 1 . . . . . 68 SER CB . 51378 1 310 . 1 . 1 68 68 SER N N 15 115.07 0.05 . 1 . . . . . 68 SER N . 51378 1 311 . 1 . 1 69 69 LYS H H 1 7.87 0.05 . 1 . . . . . 69 LYS H . 51378 1 312 . 1 . 1 69 69 LYS C C 13 176.89 0.05 . 1 . . . . . 69 LYS C . 51378 1 313 . 1 . 1 69 69 LYS CA C 13 57.23 0.05 . 1 . . . . . 69 LYS CA . 51378 1 314 . 1 . 1 69 69 LYS CB C 13 31.49 0.05 . 1 . . . . . 69 LYS CB . 51378 1 315 . 1 . 1 69 69 LYS N N 15 123.05 0.05 . 1 . . . . . 69 LYS N . 51378 1 316 . 1 . 1 70 70 LEU H H 1 7.27 0.05 . 1 . . . . . 70 LEU H . 51378 1 317 . 1 . 1 70 70 LEU HD21 H 1 0.79 0.05 . 1 . . . . . 70 LEU MD2 . 51378 1 318 . 1 . 1 70 70 LEU HD22 H 1 0.79 0.05 . 1 . . . . . 70 LEU MD2 . 51378 1 319 . 1 . 1 70 70 LEU HD23 H 1 0.79 0.05 . 1 . . . . . 70 LEU MD2 . 51378 1 320 . 1 . 1 70 70 LEU C C 13 178.44 0.05 . 1 . . . . . 70 LEU C . 51378 1 321 . 1 . 1 70 70 LEU CA C 13 53.35 0.05 . 1 . . . . . 70 LEU CA . 51378 1 322 . 1 . 1 70 70 LEU CB C 13 39.57 0.05 . 1 . . . . . 70 LEU CB . 51378 1 323 . 1 . 1 70 70 LEU CD2 C 13 22.21 0.05 . 1 . . . . . 70 LEU CD2 . 51378 1 324 . 1 . 1 70 70 LEU N N 15 111.72 0.05 . 1 . . . . . 70 LEU N . 51378 1 325 . 1 . 1 71 71 ASP H H 1 8.01 0.05 . 1 . . . . . 71 ASP H . 51378 1 326 . 1 . 1 71 71 ASP C C 13 177.17 0.05 . 1 . . . . . 71 ASP C . 51378 1 327 . 1 . 1 71 71 ASP CA C 13 57.14 0.05 . 1 . . . . . 71 ASP CA . 51378 1 328 . 1 . 1 71 71 ASP CB C 13 38.85 0.05 . 1 . . . . . 71 ASP CB . 51378 1 329 . 1 . 1 71 71 ASP N N 15 123.32 0.05 . 1 . . . . . 71 ASP N . 51378 1 330 . 1 . 1 72 72 SER H H 1 7.48 0.05 . 1 . . . . . 72 SER H . 51378 1 331 . 1 . 1 72 72 SER C C 13 174.65 0.05 . 1 . . . . . 72 SER C . 51378 1 332 . 1 . 1 72 72 SER CA C 13 56.44 0.05 . 1 . . . . . 72 SER CA . 51378 1 333 . 1 . 1 72 72 SER CB C 13 61.85 0.05 . 1 . . . . . 72 SER CB . 51378 1 334 . 1 . 1 72 72 SER N N 15 109 0.05 . 1 . . . . . 72 SER N . 51378 1 335 . 1 . 1 73 73 GLY H H 1 7.68 0.05 . 1 . . . . . 73 GLY H . 51378 1 336 . 1 . 1 73 73 GLY C C 13 174.7 0.05 . 1 . . . . . 73 GLY C . 51378 1 337 . 1 . 1 73 73 GLY CA C 13 46.42 0.05 . 1 . . . . . 73 GLY CA . 51378 1 338 . 1 . 1 73 73 GLY N N 15 111.27 0.05 . 1 . . . . . 73 GLY N . 51378 1 339 . 1 . 1 74 74 LYS H H 1 8.88 0.05 . 1 . . . . . 74 LYS H . 51378 1 340 . 1 . 1 74 74 LYS C C 13 175.85 0.05 . 1 . . . . . 74 LYS C . 51378 1 341 . 1 . 1 74 74 LYS CA C 13 57.29 0.05 . 1 . . . . . 74 LYS CA . 51378 1 342 . 1 . 1 74 74 LYS CB C 13 32.3 0.05 . 1 . . . . . 74 LYS CB . 51378 1 343 . 1 . 1 74 74 LYS N N 15 127.34 0.05 . 1 . . . . . 74 LYS N . 51378 1 344 . 1 . 1 75 75 GLU H H 1 7.67 0.05 . 1 . . . . . 75 GLU H . 51378 1 345 . 1 . 1 75 75 GLU C C 13 176.98 0.05 . 1 . . . . . 75 GLU C . 51378 1 346 . 1 . 1 75 75 GLU CA C 13 56.13 0.05 . 1 . . . . . 75 GLU CA . 51378 1 347 . 1 . 1 75 75 GLU CB C 13 28.95 0.05 . 1 . . . . . 75 GLU CB . 51378 1 348 . 1 . 1 75 75 GLU N N 15 116.41 0.05 . 1 . . . . . 75 GLU N . 51378 1 349 . 1 . 1 76 76 LEU H H 1 8.59 0.05 . 1 . . . . . 76 LEU H . 51378 1 350 . 1 . 1 76 76 LEU HD21 H 1 0.61 0.05 . 1 . . . . . 76 LEU MD2 . 51378 1 351 . 1 . 1 76 76 LEU HD22 H 1 0.61 0.05 . 1 . . . . . 76 LEU MD2 . 51378 1 352 . 1 . 1 76 76 LEU HD23 H 1 0.61 0.05 . 1 . . . . . 76 LEU MD2 . 51378 1 353 . 1 . 1 76 76 LEU C C 13 173.51 0.05 . 1 . . . . . 76 LEU C . 51378 1 354 . 1 . 1 76 76 LEU CA C 13 53.56 0.05 . 1 . . . . . 76 LEU CA . 51378 1 355 . 1 . 1 76 76 LEU CB C 13 39.95 0.05 . 1 . . . . . 76 LEU CB . 51378 1 356 . 1 . 1 76 76 LEU CD2 C 13 23.84 0.05 . 1 . . . . . 76 LEU CD2 . 51378 1 357 . 1 . 1 76 76 LEU N N 15 127.31 0.05 . 1 . . . . . 76 LEU N . 51378 1 358 . 1 . 1 77 77 HIS H H 1 7.72 0.05 . 1 . . . . . 77 HIS H . 51378 1 359 . 1 . 1 77 77 HIS C C 13 172.58 0.05 . 1 . . . . . 77 HIS C . 51378 1 360 . 1 . 1 77 77 HIS CA C 13 54.07 0.05 . 1 . . . . . 77 HIS CA . 51378 1 361 . 1 . 1 77 77 HIS CB C 13 32.29 0.05 . 1 . . . . . 77 HIS CB . 51378 1 362 . 1 . 1 77 77 HIS N N 15 118.5 0.05 . 1 . . . . . 77 HIS N . 51378 1 363 . 1 . 1 78 78 ILE H H 1 8.25 0.05 . 1 . . . . . 78 ILE H . 51378 1 364 . 1 . 1 78 78 ILE HD11 H 1 0.82 0.05 . 1 . . . . . 78 ILE MD . 51378 1 365 . 1 . 1 78 78 ILE HD12 H 1 0.82 0.05 . 1 . . . . . 78 ILE MD . 51378 1 366 . 1 . 1 78 78 ILE HD13 H 1 0.82 0.05 . 1 . . . . . 78 ILE MD . 51378 1 367 . 1 . 1 78 78 ILE C C 13 174.63 0.05 . 1 . . . . . 78 ILE C . 51378 1 368 . 1 . 1 78 78 ILE CA C 13 59.97 0.05 . 1 . . . . . 78 ILE CA . 51378 1 369 . 1 . 1 78 78 ILE CB C 13 40.21 0.05 . 1 . . . . . 78 ILE CB . 51378 1 370 . 1 . 1 78 78 ILE CD1 C 13 14.87 0.05 . 1 . . . . . 78 ILE CD1 . 51378 1 371 . 1 . 1 78 78 ILE N N 15 117.86 0.05 . 1 . . . . . 78 ILE N . 51378 1 372 . 1 . 1 79 79 ASN H H 1 9.65 0.05 . 1 . . . . . 79 ASN H . 51378 1 373 . 1 . 1 79 79 ASN C C 13 173.45 0.05 . 1 . . . . . 79 ASN C . 51378 1 374 . 1 . 1 79 79 ASN CA C 13 50.61 0.05 . 1 . . . . . 79 ASN CA . 51378 1 375 . 1 . 1 79 79 ASN CB C 13 41.51 0.05 . 1 . . . . . 79 ASN CB . 51378 1 376 . 1 . 1 79 79 ASN N N 15 124.64 0.05 . 1 . . . . . 79 ASN N . 51378 1 377 . 1 . 1 80 80 LEU H H 1 9.05 0.05 . 1 . . . . . 80 LEU H . 51378 1 378 . 1 . 1 80 80 LEU HD21 H 1 0.83 0.05 . 1 . . . . . 80 LEU MD2 . 51378 1 379 . 1 . 1 80 80 LEU HD22 H 1 0.83 0.05 . 1 . . . . . 80 LEU MD2 . 51378 1 380 . 1 . 1 80 80 LEU HD23 H 1 0.83 0.05 . 1 . . . . . 80 LEU MD2 . 51378 1 381 . 1 . 1 80 80 LEU C C 13 175.96 0.05 . 1 . . . . . 80 LEU C . 51378 1 382 . 1 . 1 80 80 LEU CA C 13 53.18 0.05 . 1 . . . . . 80 LEU CA . 51378 1 383 . 1 . 1 80 80 LEU CB C 13 43.71 0.05 . 1 . . . . . 80 LEU CB . 51378 1 384 . 1 . 1 80 80 LEU CD2 C 13 25.76 0.05 . 1 . . . . . 80 LEU CD2 . 51378 1 385 . 1 . 1 80 80 LEU N N 15 122.38 0.05 . 1 . . . . . 80 LEU N . 51378 1 386 . 1 . 1 81 81 ILE H H 1 9.31 0.05 . 1 . . . . . 81 ILE H . 51378 1 387 . 1 . 1 81 81 ILE HD11 H 1 0.71 0.05 . 1 . . . . . 81 ILE MD . 51378 1 388 . 1 . 1 81 81 ILE HD12 H 1 0.71 0.05 . 1 . . . . . 81 ILE MD . 51378 1 389 . 1 . 1 81 81 ILE HD13 H 1 0.71 0.05 . 1 . . . . . 81 ILE MD . 51378 1 390 . 1 . 1 81 81 ILE C C 13 174.99 0.05 . 1 . . . . . 81 ILE C . 51378 1 391 . 1 . 1 81 81 ILE CA C 13 58.47 0.05 . 1 . . . . . 81 ILE CA . 51378 1 392 . 1 . 1 81 81 ILE CB C 13 40.66 0.05 . 1 . . . . . 81 ILE CB . 51378 1 393 . 1 . 1 81 81 ILE CD1 C 13 14.98 0.05 . 1 . . . . . 81 ILE CD1 . 51378 1 394 . 1 . 1 81 81 ILE N N 15 120.15 0.05 . 1 . . . . . 81 ILE N . 51378 1 395 . 1 . 1 82 82 PRO C C 13 175.66 0.05 . 1 . . . . . 82 PRO C . 51378 1 396 . 1 . 1 82 82 PRO CA C 13 61.68 0.05 . 1 . . . . . 82 PRO CA . 51378 1 397 . 1 . 1 82 82 PRO CB C 13 32.32 0.05 . 1 . . . . . 82 PRO CB . 51378 1 398 . 1 . 1 83 83 ASN H H 1 9.14 0.05 . 1 . . . . . 83 ASN H . 51378 1 399 . 1 . 1 83 83 ASN C C 13 175.46 0.05 . 1 . . . . . 83 ASN C . 51378 1 400 . 1 . 1 83 83 ASN CA C 13 52.19 0.05 . 1 . . . . . 83 ASN CA . 51378 1 401 . 1 . 1 83 83 ASN CB C 13 39.15 0.05 . 1 . . . . . 83 ASN CB . 51378 1 402 . 1 . 1 83 83 ASN N N 15 121.47 0.05 . 1 . . . . . 83 ASN N . 51378 1 403 . 1 . 1 84 84 LYS H H 1 9.35 0.05 . 1 . . . . . 84 LYS H . 51378 1 404 . 1 . 1 84 84 LYS C C 13 178.26 0.05 . 1 . . . . . 84 LYS C . 51378 1 405 . 1 . 1 84 84 LYS CA C 13 59.15 0.05 . 1 . . . . . 84 LYS CA . 51378 1 406 . 1 . 1 84 84 LYS CB C 13 31.83 0.05 . 1 . . . . . 84 LYS CB . 51378 1 407 . 1 . 1 84 84 LYS N N 15 124.74 0.05 . 1 . . . . . 84 LYS N . 51378 1 408 . 1 . 1 85 85 GLN H H 1 8.41 0.05 . 1 . . . . . 85 GLN H . 51378 1 409 . 1 . 1 85 85 GLN C C 13 177.44 0.05 . 1 . . . . . 85 GLN C . 51378 1 410 . 1 . 1 85 85 GLN CA C 13 58.59 0.05 . 1 . . . . . 85 GLN CA . 51378 1 411 . 1 . 1 85 85 GLN CB C 13 27.44 0.05 . 1 . . . . . 85 GLN CB . 51378 1 412 . 1 . 1 85 85 GLN N N 15 119.28 0.05 . 1 . . . . . 85 GLN N . 51378 1 413 . 1 . 1 86 86 ASP H H 1 7.63 0.05 . 1 . . . . . 86 ASP H . 51378 1 414 . 1 . 1 86 86 ASP C C 13 175.19 0.05 . 1 . . . . . 86 ASP C . 51378 1 415 . 1 . 1 86 86 ASP CA C 13 53.14 0.05 . 1 . . . . . 86 ASP CA . 51378 1 416 . 1 . 1 86 86 ASP CB C 13 40.23 0.05 . 1 . . . . . 86 ASP CB . 51378 1 417 . 1 . 1 86 86 ASP N N 15 116.26 0.05 . 1 . . . . . 86 ASP N . 51378 1 418 . 1 . 1 87 87 ARG H H 1 7.86 0.05 . 1 . . . . . 87 ARG H . 51378 1 419 . 1 . 1 87 87 ARG C C 13 174.42 0.05 . 1 . . . . . 87 ARG C . 51378 1 420 . 1 . 1 87 87 ARG CA C 13 56.8 0.05 . 1 . . . . . 87 ARG CA . 51378 1 421 . 1 . 1 87 87 ARG CB C 13 28.36 0.05 . 1 . . . . . 87 ARG CB . 51378 1 422 . 1 . 1 87 87 ARG N N 15 119.27 0.05 . 1 . . . . . 87 ARG N . 51378 1 423 . 1 . 1 88 88 THR H H 1 8.01 0.05 . 1 . . . . . 88 THR H . 51378 1 424 . 1 . 1 88 88 THR HG21 H 1 0.5 0.05 . 1 . . . . . 88 THR MG . 51378 1 425 . 1 . 1 88 88 THR HG22 H 1 0.5 0.05 . 1 . . . . . 88 THR MG . 51378 1 426 . 1 . 1 88 88 THR HG23 H 1 0.5 0.05 . 1 . . . . . 88 THR MG . 51378 1 427 . 1 . 1 88 88 THR C C 13 173.07 0.05 . 1 . . . . . 88 THR C . 51378 1 428 . 1 . 1 88 88 THR CA C 13 57.46 0.05 . 1 . . . . . 88 THR CA . 51378 1 429 . 1 . 1 88 88 THR CB C 13 72.14 0.05 . 1 . . . . . 88 THR CB . 51378 1 430 . 1 . 1 88 88 THR CG2 C 13 20.32 0.05 . 1 . . . . . 88 THR CG2 . 51378 1 431 . 1 . 1 88 88 THR N N 15 106.1 0.05 . 1 . . . . . 88 THR N . 51378 1 432 . 1 . 1 89 89 LEU H H 1 8.52 0.05 . 1 . . . . . 89 LEU H . 51378 1 433 . 1 . 1 89 89 LEU HD21 H 1 1.09 0.05 . 1 . . . . . 89 LEU MD2 . 51378 1 434 . 1 . 1 89 89 LEU HD22 H 1 1.09 0.05 . 1 . . . . . 89 LEU MD2 . 51378 1 435 . 1 . 1 89 89 LEU HD23 H 1 1.09 0.05 . 1 . . . . . 89 LEU MD2 . 51378 1 436 . 1 . 1 89 89 LEU C C 13 174.3 0.05 . 1 . . . . . 89 LEU C . 51378 1 437 . 1 . 1 89 89 LEU CA C 13 53.35 0.05 . 1 . . . . . 89 LEU CA . 51378 1 438 . 1 . 1 89 89 LEU CB C 13 44.31 0.05 . 1 . . . . . 89 LEU CB . 51378 1 439 . 1 . 1 89 89 LEU CD2 C 13 25.56 0.05 . 1 . . . . . 89 LEU CD2 . 51378 1 440 . 1 . 1 89 89 LEU N N 15 122.27 0.05 . 1 . . . . . 89 LEU N . 51378 1 441 . 1 . 1 90 90 THR H H 1 8.04 0.05 . 1 . . . . . 90 THR H . 51378 1 442 . 1 . 1 90 90 THR HG21 H 1 1.02 0.05 . 1 . . . . . 90 THR MG . 51378 1 443 . 1 . 1 90 90 THR HG22 H 1 1.02 0.05 . 1 . . . . . 90 THR MG . 51378 1 444 . 1 . 1 90 90 THR HG23 H 1 1.02 0.05 . 1 . . . . . 90 THR MG . 51378 1 445 . 1 . 1 90 90 THR C C 13 173.32 0.05 . 1 . . . . . 90 THR C . 51378 1 446 . 1 . 1 90 90 THR CA C 13 61.33 0.05 . 1 . . . . . 90 THR CA . 51378 1 447 . 1 . 1 90 90 THR CB C 13 69.13 0.05 . 1 . . . . . 90 THR CB . 51378 1 448 . 1 . 1 90 90 THR CG2 C 13 21.42 0.05 . 1 . . . . . 90 THR CG2 . 51378 1 449 . 1 . 1 90 90 THR N N 15 124.08 0.05 . 1 . . . . . 90 THR N . 51378 1 450 . 1 . 1 91 91 ILE H H 1 9.4 0.05 . 1 . . . . . 91 ILE H . 51378 1 451 . 1 . 1 91 91 ILE HD11 H 1 0.81 0.05 . 1 . . . . . 91 ILE MD . 51378 1 452 . 1 . 1 91 91 ILE HD12 H 1 0.81 0.05 . 1 . . . . . 91 ILE MD . 51378 1 453 . 1 . 1 91 91 ILE HD13 H 1 0.81 0.05 . 1 . . . . . 91 ILE MD . 51378 1 454 . 1 . 1 91 91 ILE C C 13 175.74 0.05 . 1 . . . . . 91 ILE C . 51378 1 455 . 1 . 1 91 91 ILE CA C 13 60.04 0.05 . 1 . . . . . 91 ILE CA . 51378 1 456 . 1 . 1 91 91 ILE CB C 13 39.4 0.05 . 1 . . . . . 91 ILE CB . 51378 1 457 . 1 . 1 91 91 ILE CD1 C 13 16.06 0.05 . 1 . . . . . 91 ILE CD1 . 51378 1 458 . 1 . 1 91 91 ILE N N 15 127.04 0.05 . 1 . . . . . 91 ILE N . 51378 1 459 . 1 . 1 92 92 VAL H H 1 9.74 0.05 . 1 . . . . . 92 VAL H . 51378 1 460 . 1 . 1 92 92 VAL HG21 H 1 0.92 0.05 . 1 . . . . . 92 VAL MG2 . 51378 1 461 . 1 . 1 92 92 VAL HG22 H 1 0.92 0.05 . 1 . . . . . 92 VAL MG2 . 51378 1 462 . 1 . 1 92 92 VAL HG23 H 1 0.92 0.05 . 1 . . . . . 92 VAL MG2 . 51378 1 463 . 1 . 1 92 92 VAL C C 13 174.02 0.05 . 1 . . . . . 92 VAL C . 51378 1 464 . 1 . 1 92 92 VAL CA C 13 60.36 0.05 . 1 . . . . . 92 VAL CA . 51378 1 465 . 1 . 1 92 92 VAL CB C 13 34.29 0.05 . 1 . . . . . 92 VAL CB . 51378 1 466 . 1 . 1 92 92 VAL CG2 C 13 22.06 0.05 . 1 . . . . . 92 VAL CG2 . 51378 1 467 . 1 . 1 92 92 VAL N N 15 130.5 0.05 . 1 . . . . . 92 VAL N . 51378 1 468 . 1 . 1 93 93 ASP H H 1 9.33 0.05 . 1 . . . . . 93 ASP H . 51378 1 469 . 1 . 1 93 93 ASP C C 13 175.4 0.05 . 1 . . . . . 93 ASP C . 51378 1 470 . 1 . 1 93 93 ASP CA C 13 52.00 0.05 . 1 . . . . . 93 ASP CA . 51378 1 471 . 1 . 1 93 93 ASP CB C 13 45.43 0.05 . 1 . . . . . 93 ASP CB . 51378 1 472 . 1 . 1 93 93 ASP N N 15 122.88 0.05 . 1 . . . . . 93 ASP N . 51378 1 473 . 1 . 1 94 94 THR H H 1 7.39 0.05 . 1 . . . . . 94 THR H . 51378 1 474 . 1 . 1 94 94 THR HG21 H 1 1.18 0.05 . 1 . . . . . 94 THR MG . 51378 1 475 . 1 . 1 94 94 THR HG22 H 1 1.18 0.05 . 1 . . . . . 94 THR MG . 51378 1 476 . 1 . 1 94 94 THR HG23 H 1 1.18 0.05 . 1 . . . . . 94 THR MG . 51378 1 477 . 1 . 1 94 94 THR C C 13 175.10 0.05 . 1 . . . . . 94 THR C . 51378 1 478 . 1 . 1 94 94 THR CA C 13 58.65 0.05 . 1 . . . . . 94 THR CA . 51378 1 479 . 1 . 1 94 94 THR CB C 13 65.85 0.05 . 1 . . . . . 94 THR CB . 51378 1 480 . 1 . 1 94 94 THR CG2 C 13 23.23 0.05 . 1 . . . . . 94 THR CG2 . 51378 1 481 . 1 . 1 94 94 THR N N 15 109.09 0.05 . 1 . . . . . 94 THR N . 51378 1 482 . 1 . 1 95 95 GLY H H 1 9.38 0.05 . 1 . . . . . 95 GLY H . 51378 1 483 . 1 . 1 95 95 GLY C C 13 172.13 0.05 . 1 . . . . . 95 GLY C . 51378 1 484 . 1 . 1 95 95 GLY CA C 13 44.11 0.05 . 1 . . . . . 95 GLY CA . 51378 1 485 . 1 . 1 95 95 GLY N N 15 107.72 0.05 . 1 . . . . . 95 GLY N . 51378 1 486 . 1 . 1 96 96 ILE H H 1 6.96 0.05 . 1 . . . . . 96 ILE H . 51378 1 487 . 1 . 1 96 96 ILE HD11 H 1 0.89 0.05 . 1 . . . . . 96 ILE MD . 51378 1 488 . 1 . 1 96 96 ILE HD12 H 1 0.89 0.05 . 1 . . . . . 96 ILE MD . 51378 1 489 . 1 . 1 96 96 ILE HD13 H 1 0.89 0.05 . 1 . . . . . 96 ILE MD . 51378 1 490 . 1 . 1 96 96 ILE C C 13 173.91 0.05 . 1 . . . . . 96 ILE C . 51378 1 491 . 1 . 1 96 96 ILE CA C 13 62.49 0.05 . 1 . . . . . 96 ILE CA . 51378 1 492 . 1 . 1 96 96 ILE CB C 13 40.08 0.05 . 1 . . . . . 96 ILE CB . 51378 1 493 . 1 . 1 96 96 ILE CD1 C 13 15.28 0.05 . 1 . . . . . 96 ILE CD1 . 51378 1 494 . 1 . 1 96 96 ILE N N 15 115.37 0.05 . 1 . . . . . 96 ILE N . 51378 1 495 . 1 . 1 97 97 GLY H H 1 8.38 0.05 . 1 . . . . . 97 GLY H . 51378 1 496 . 1 . 1 97 97 GLY C C 13 175.22 0.05 . 1 . . . . . 97 GLY C . 51378 1 497 . 1 . 1 97 97 GLY CA C 13 44.06 0.05 . 1 . . . . . 97 GLY CA . 51378 1 498 . 1 . 1 97 97 GLY N N 15 103.74 0.05 . 1 . . . . . 97 GLY N . 51378 1 499 . 1 . 1 98 98 MET H H 1 7.49 0.05 . 1 . . . . . 98 MET H . 51378 1 500 . 1 . 1 98 98 MET HE1 H 1 1.89 0.05 . 1 . . . . . 98 MET ME . 51378 1 501 . 1 . 1 98 98 MET HE2 H 1 1.89 0.05 . 1 . . . . . 98 MET ME . 51378 1 502 . 1 . 1 98 98 MET HE3 H 1 1.89 0.05 . 1 . . . . . 98 MET ME . 51378 1 503 . 1 . 1 98 98 MET C C 13 174.7 0.05 . 1 . . . . . 98 MET C . 51378 1 504 . 1 . 1 98 98 MET CA C 13 55.29 0.05 . 1 . . . . . 98 MET CA . 51378 1 505 . 1 . 1 98 98 MET CB C 13 37.12 0.05 . 1 . . . . . 98 MET CB . 51378 1 506 . 1 . 1 98 98 MET CE C 13 17.18 0.05 . 1 . . . . . 98 MET CE . 51378 1 507 . 1 . 1 98 98 MET N N 15 119.84 0.05 . 1 . . . . . 98 MET N . 51378 1 508 . 1 . 1 99 99 THR H H 1 8.55 0.05 . 1 . . . . . 99 THR H . 51378 1 509 . 1 . 1 99 99 THR HG21 H 1 0.63 0.05 . 1 . . . . . 99 THR MG . 51378 1 510 . 1 . 1 99 99 THR HG22 H 1 0.63 0.05 . 1 . . . . . 99 THR MG . 51378 1 511 . 1 . 1 99 99 THR HG23 H 1 0.63 0.05 . 1 . . . . . 99 THR MG . 51378 1 512 . 1 . 1 99 99 THR C C 13 174.18 0.05 . 1 . . . . . 99 THR C . 51378 1 513 . 1 . 1 99 99 THR CA C 13 60.58 0.05 . 1 . . . . . 99 THR CA . 51378 1 514 . 1 . 1 99 99 THR CB C 13 70.2 0.05 . 1 . . . . . 99 THR CB . 51378 1 515 . 1 . 1 99 99 THR CG2 C 13 20.83 0.05 . 1 . . . . . 99 THR CG2 . 51378 1 516 . 1 . 1 99 99 THR N N 15 113.57 0.05 . 1 . . . . . 99 THR N . 51378 1 517 . 1 . 1 100 100 LYS H H 1 8.96 0.05 . 1 . . . . . 100 LYS H . 51378 1 518 . 1 . 1 100 100 LYS C C 13 178.01 0.05 . 1 . . . . . 100 LYS C . 51378 1 519 . 1 . 1 100 100 LYS CA C 13 60.22 0.05 . 1 . . . . . 100 LYS CA . 51378 1 520 . 1 . 1 100 100 LYS CB C 13 30.12 0.05 . 1 . . . . . 100 LYS CB . 51378 1 521 . 1 . 1 100 100 LYS N N 15 121.56 0.05 . 1 . . . . . 100 LYS N . 51378 1 522 . 1 . 1 101 101 ALA H H 1 8.01 0.05 . 1 . . . . . 101 ALA H . 51378 1 523 . 1 . 1 101 101 ALA HB1 H 1 1.21 0.05 . 1 . . . . . 101 ALA MB . 51378 1 524 . 1 . 1 101 101 ALA HB2 H 1 1.21 0.05 . 1 . . . . . 101 ALA MB . 51378 1 525 . 1 . 1 101 101 ALA HB3 H 1 1.21 0.05 . 1 . . . . . 101 ALA MB . 51378 1 526 . 1 . 1 101 101 ALA C C 13 180.23 0.05 . 1 . . . . . 101 ALA C . 51378 1 527 . 1 . 1 101 101 ALA CA C 13 54.32 0.05 . 1 . . . . . 101 ALA CA . 51378 1 528 . 1 . 1 101 101 ALA CB C 13 17.67 0.05 . 1 . . . . . 101 ALA CB . 51378 1 529 . 1 . 1 101 101 ALA N N 15 117.92 0.05 . 1 . . . . . 101 ALA N . 51378 1 530 . 1 . 1 102 102 ASP H H 1 7.67 0.05 . 1 . . . . . 102 ASP H . 51378 1 531 . 1 . 1 102 102 ASP C C 13 178.58 0.05 . 1 . . . . . 102 ASP C . 51378 1 532 . 1 . 1 102 102 ASP CA C 13 56.55 0.05 . 1 . . . . . 102 ASP CA . 51378 1 533 . 1 . 1 102 102 ASP CB C 13 40.04 0.05 . 1 . . . . . 102 ASP CB . 51378 1 534 . 1 . 1 102 102 ASP N N 15 118.39 0.05 . 1 . . . . . 102 ASP N . 51378 1 535 . 1 . 1 103 103 LEU H H 1 8.28 0.05 . 1 . . . . . 103 LEU H . 51378 1 536 . 1 . 1 103 103 LEU HD21 H 1 0.68 0.05 . 1 . . . . . 103 LEU MD2 . 51378 1 537 . 1 . 1 103 103 LEU HD22 H 1 0.68 0.05 . 1 . . . . . 103 LEU MD2 . 51378 1 538 . 1 . 1 103 103 LEU HD23 H 1 0.68 0.05 . 1 . . . . . 103 LEU MD2 . 51378 1 539 . 1 . 1 103 103 LEU C C 13 177.70 0.05 . 1 . . . . . 103 LEU C . 51378 1 540 . 1 . 1 103 103 LEU CA C 13 58.00 0.05 . 1 . . . . . 103 LEU CA . 51378 1 541 . 1 . 1 103 103 LEU CB C 13 40.75 0.05 . 1 . . . . . 103 LEU CB . 51378 1 542 . 1 . 1 103 103 LEU CD2 C 13 24.95 0.05 . 1 . . . . . 103 LEU CD2 . 51378 1 543 . 1 . 1 103 103 LEU N N 15 121.24 0.05 . 1 . . . . . 103 LEU N . 51378 1 544 . 1 . 1 104 104 ILE H H 1 8.43 0.05 . 1 . . . . . 104 ILE H . 51378 1 545 . 1 . 1 104 104 ILE HD11 H 1 0.50 0.05 . 1 . . . . . 104 ILE MD . 51378 1 546 . 1 . 1 104 104 ILE HD12 H 1 0.50 0.05 . 1 . . . . . 104 ILE MD . 51378 1 547 . 1 . 1 104 104 ILE HD13 H 1 0.50 0.05 . 1 . . . . . 104 ILE MD . 51378 1 548 . 1 . 1 104 104 ILE C C 13 179.32 0.05 . 1 . . . . . 104 ILE C . 51378 1 549 . 1 . 1 104 104 ILE CA C 13 64.10 0.05 . 1 . . . . . 104 ILE CA . 51378 1 550 . 1 . 1 104 104 ILE CB C 13 35.72 0.05 . 1 . . . . . 104 ILE CB . 51378 1 551 . 1 . 1 104 104 ILE CD1 C 13 11.44 0.05 . 1 . . . . . 104 ILE CD1 . 51378 1 552 . 1 . 1 104 104 ILE N N 15 118.37 0.05 . 1 . . . . . 104 ILE N . 51378 1 553 . 1 . 1 105 105 ASN H H 1 8.22 0.05 . 1 . . . . . 105 ASN H . 51378 1 554 . 1 . 1 105 105 ASN C C 13 178.31 0.05 . 1 . . . . . 105 ASN C . 51378 1 555 . 1 . 1 105 105 ASN CA C 13 55.89 0.05 . 1 . . . . . 105 ASN CA . 51378 1 556 . 1 . 1 105 105 ASN CB C 13 37.49 0.05 . 1 . . . . . 105 ASN CB . 51378 1 557 . 1 . 1 105 105 ASN N N 15 119.73 0.05 . 1 . . . . . 105 ASN N . 51378 1 558 . 1 . 1 106 106 ASN H H 1 8.09 0.05 . 1 . . . . . 106 ASN H . 51378 1 559 . 1 . 1 106 106 ASN C C 13 178.4 0.05 . 1 . . . . . 106 ASN C . 51378 1 560 . 1 . 1 106 106 ASN CA C 13 55.51 0.05 . 1 . . . . . 106 ASN CA . 51378 1 561 . 1 . 1 106 106 ASN CB C 13 34.73 0.05 . 1 . . . . . 106 ASN CB . 51378 1 562 . 1 . 1 106 106 ASN N N 15 119.47 0.05 . 1 . . . . . 106 ASN N . 51378 1 563 . 1 . 1 107 107 LEU H H 1 8.45 0.05 . 1 . . . . . 107 LEU H . 51378 1 564 . 1 . 1 107 107 LEU HD21 H 1 -0.57 0.05 . 1 . . . . . 107 LEU MD2 . 51378 1 565 . 1 . 1 107 107 LEU HD22 H 1 -0.57 0.05 . 1 . . . . . 107 LEU MD2 . 51378 1 566 . 1 . 1 107 107 LEU HD23 H 1 -0.57 0.05 . 1 . . . . . 107 LEU MD2 . 51378 1 567 . 1 . 1 107 107 LEU C C 13 179.63 0.05 . 1 . . . . . 107 LEU C . 51378 1 568 . 1 . 1 107 107 LEU CA C 13 58.18 0.05 . 1 . . . . . 107 LEU CA . 51378 1 569 . 1 . 1 107 107 LEU CB C 13 38.85 0.05 . 1 . . . . . 107 LEU CB . 51378 1 570 . 1 . 1 107 107 LEU CD2 C 13 22.82 0.05 . 1 . . . . . 107 LEU CD2 . 51378 1 571 . 1 . 1 107 107 LEU N N 15 123.83 0.05 . 1 . . . . . 107 LEU N . 51378 1 572 . 1 . 1 108 108 GLY H H 1 7.84 0.05 . 1 . . . . . 108 GLY H . 51378 1 573 . 1 . 1 108 108 GLY C C 13 176.41 0.05 . 1 . . . . . 108 GLY C . 51378 1 574 . 1 . 1 108 108 GLY CA C 13 46.62 0.05 . 1 . . . . . 108 GLY CA . 51378 1 575 . 1 . 1 108 108 GLY N N 15 107.36 0.05 . 1 . . . . . 108 GLY N . 51378 1 576 . 1 . 1 109 109 THR H H 1 7.54 0.05 . 1 . . . . . 109 THR H . 51378 1 577 . 1 . 1 109 109 THR HG21 H 1 1.42 0.05 . 1 . . . . . 109 THR MG . 51378 1 578 . 1 . 1 109 109 THR HG22 H 1 1.42 0.05 . 1 . . . . . 109 THR MG . 51378 1 579 . 1 . 1 109 109 THR HG23 H 1 1.42 0.05 . 1 . . . . . 109 THR MG . 51378 1 580 . 1 . 1 109 109 THR C C 13 177.01 0.05 . 1 . . . . . 109 THR C . 51378 1 581 . 1 . 1 109 109 THR CA C 13 64.89 0.05 . 1 . . . . . 109 THR CA . 51378 1 582 . 1 . 1 109 109 THR CB C 13 68.41 0.05 . 1 . . . . . 109 THR CB . 51378 1 583 . 1 . 1 109 109 THR CG2 C 13 21.88 0.05 . 1 . . . . . 109 THR CG2 . 51378 1 584 . 1 . 1 109 109 THR N N 15 114.00 0.05 . 1 . . . . . 109 THR N . 51378 1 585 . 1 . 1 110 110 ILE H H 1 7.26 0.05 . 1 . . . . . 110 ILE H . 51378 1 586 . 1 . 1 110 110 ILE HD11 H 1 0.44 0.05 . 1 . . . . . 110 ILE MD . 51378 1 587 . 1 . 1 110 110 ILE HD12 H 1 0.44 0.05 . 1 . . . . . 110 ILE MD . 51378 1 588 . 1 . 1 110 110 ILE HD13 H 1 0.44 0.05 . 1 . . . . . 110 ILE MD . 51378 1 589 . 1 . 1 110 110 ILE C C 13 178.78 0.05 . 1 . . . . . 110 ILE C . 51378 1 590 . 1 . 1 110 110 ILE CA C 13 63.90 0.05 . 1 . . . . . 110 ILE CA . 51378 1 591 . 1 . 1 110 110 ILE CB C 13 36.61 0.05 . 1 . . . . . 110 ILE CB . 51378 1 592 . 1 . 1 110 110 ILE CD1 C 13 13.26 0.05 . 1 . . . . . 110 ILE CD1 . 51378 1 593 . 1 . 1 110 110 ILE N N 15 121.9 0.05 . 1 . . . . . 110 ILE N . 51378 1 594 . 1 . 1 111 111 ALA H H 1 7.88 0.05 . 1 . . . . . 111 ALA H . 51378 1 595 . 1 . 1 111 111 ALA HB1 H 1 1.4 0.05 . 1 . . . . . 111 ALA MB . 51378 1 596 . 1 . 1 111 111 ALA HB2 H 1 1.4 0.05 . 1 . . . . . 111 ALA MB . 51378 1 597 . 1 . 1 111 111 ALA HB3 H 1 1.4 0.05 . 1 . . . . . 111 ALA MB . 51378 1 598 . 1 . 1 111 111 ALA C C 13 179.52 0.05 . 1 . . . . . 111 ALA C . 51378 1 599 . 1 . 1 111 111 ALA CA C 13 54.59 0.05 . 1 . . . . . 111 ALA CA . 51378 1 600 . 1 . 1 111 111 ALA CB C 13 18.12 0.05 . 1 . . . . . 111 ALA CB . 51378 1 601 . 1 . 1 111 111 ALA N N 15 122.74 0.05 . 1 . . . . . 111 ALA N . 51378 1 602 . 1 . 1 112 112 LYS H H 1 7.78 0.05 . 1 . . . . . 112 LYS H . 51378 1 603 . 1 . 1 112 112 LYS C C 13 177.35 0.05 . 1 . . . . . 112 LYS C . 51378 1 604 . 1 . 1 112 112 LYS CA C 13 57.42 0.05 . 1 . . . . . 112 LYS CA . 51378 1 605 . 1 . 1 112 112 LYS CB C 13 31.61 0.05 . 1 . . . . . 112 LYS CB . 51378 1 606 . 1 . 1 112 112 LYS N N 15 116.3 0.05 . 1 . . . . . 112 LYS N . 51378 1 607 . 1 . 1 113 113 SER H H 1 7.55 0.05 . 1 . . . . . 113 SER H . 51378 1 608 . 1 . 1 113 113 SER C C 13 173.05 0.05 . 1 . . . . . 113 SER C . 51378 1 609 . 1 . 1 113 113 SER CA C 13 59.59 0.05 . 1 . . . . . 113 SER CA . 51378 1 610 . 1 . 1 113 113 SER CB C 13 62.92 0.05 . 1 . . . . . 113 SER CB . 51378 1 611 . 1 . 1 113 113 SER N N 15 113.59 0.05 . 1 . . . . . 113 SER N . 51378 1 612 . 1 . 1 114 114 GLY H H 1 7.52 0.05 . 1 . . . . . 114 GLY H . 51378 1 613 . 1 . 1 114 114 GLY C C 13 174.75 0.05 . 1 . . . . . 114 GLY C . 51378 1 614 . 1 . 1 114 114 GLY CA C 13 45.7 0.05 . 1 . . . . . 114 GLY CA . 51378 1 615 . 1 . 1 114 114 GLY N N 15 106.44 0.05 . 1 . . . . . 114 GLY N . 51378 1 616 . 1 . 1 115 115 THR H H 1 7.75 0.05 . 1 . . . . . 115 THR H . 51378 1 617 . 1 . 1 115 115 THR HG21 H 1 1.33 0.05 . 1 . . . . . 115 THR MG . 51378 1 618 . 1 . 1 115 115 THR HG22 H 1 1.33 0.05 . 1 . . . . . 115 THR MG . 51378 1 619 . 1 . 1 115 115 THR HG23 H 1 1.33 0.05 . 1 . . . . . 115 THR MG . 51378 1 620 . 1 . 1 115 115 THR C C 13 175.4 0.05 . 1 . . . . . 115 THR C . 51378 1 621 . 1 . 1 115 115 THR CA C 13 60.49 0.05 . 1 . . . . . 115 THR CA . 51378 1 622 . 1 . 1 115 115 THR CB C 13 71 0.05 . 1 . . . . . 115 THR CB . 51378 1 623 . 1 . 1 115 115 THR CG2 C 13 21.86 0.05 . 1 . . . . . 115 THR CG2 . 51378 1 624 . 1 . 1 115 115 THR N N 15 111.2 0.05 . 1 . . . . . 115 THR N . 51378 1 625 . 1 . 1 116 116 LYS C C 13 178.26 0.05 . 1 . . . . . 116 LYS C . 51378 1 626 . 1 . 1 116 116 LYS CA C 13 59.41 0.05 . 1 . . . . . 116 LYS CA . 51378 1 627 . 1 . 1 116 116 LYS CB C 13 31.42 0.05 . 1 . . . . . 116 LYS CB . 51378 1 628 . 1 . 1 117 117 ALA H H 1 8.33 0.05 . 1 . . . . . 117 ALA H . 51378 1 629 . 1 . 1 117 117 ALA HB1 H 1 1.40 0.05 . 1 . . . . . 117 ALA MB . 51378 1 630 . 1 . 1 117 117 ALA HB2 H 1 1.40 0.05 . 1 . . . . . 117 ALA MB . 51378 1 631 . 1 . 1 117 117 ALA HB3 H 1 1.40 0.05 . 1 . . . . . 117 ALA MB . 51378 1 632 . 1 . 1 117 117 ALA C C 13 180.82 0.05 . 1 . . . . . 117 ALA C . 51378 1 633 . 1 . 1 117 117 ALA CA C 13 54.49 0.05 . 1 . . . . . 117 ALA CA . 51378 1 634 . 1 . 1 117 117 ALA CB C 13 18.12 0.05 . 1 . . . . . 117 ALA CB . 51378 1 635 . 1 . 1 117 117 ALA N N 15 118.76 0.05 . 1 . . . . . 117 ALA N . 51378 1 636 . 1 . 1 118 118 PHE H H 1 7.74 0.05 . 1 . . . . . 118 PHE H . 51378 1 637 . 1 . 1 118 118 PHE C C 13 177.4 0.05 . 1 . . . . . 118 PHE C . 51378 1 638 . 1 . 1 118 118 PHE CA C 13 60.28 0.05 . 1 . . . . . 118 PHE CA . 51378 1 639 . 1 . 1 118 118 PHE CB C 13 38.41 0.05 . 1 . . . . . 118 PHE CB . 51378 1 640 . 1 . 1 118 118 PHE N N 15 119.06 0.05 . 1 . . . . . 118 PHE N . 51378 1 641 . 1 . 1 119 119 MET H H 1 8.14 0.05 . 1 . . . . . 119 MET H . 51378 1 642 . 1 . 1 119 119 MET HE1 H 1 2.04 0.05 . 1 . . . . . 119 MET ME . 51378 1 643 . 1 . 1 119 119 MET HE2 H 1 2.04 0.05 . 1 . . . . . 119 MET ME . 51378 1 644 . 1 . 1 119 119 MET HE3 H 1 2.04 0.05 . 1 . . . . . 119 MET ME . 51378 1 645 . 1 . 1 119 119 MET C C 13 178.83 0.05 . 1 . . . . . 119 MET C . 51378 1 646 . 1 . 1 119 119 MET CA C 13 58.55 0.05 . 1 . . . . . 119 MET CA . 51378 1 647 . 1 . 1 119 119 MET CB C 13 31.08 0.05 . 1 . . . . . 119 MET CB . 51378 1 648 . 1 . 1 119 119 MET CE C 13 16.88 0.05 . 1 . . . . . 119 MET CE . 51378 1 649 . 1 . 1 119 119 MET N N 15 117.87 0.05 . 1 . . . . . 119 MET N . 51378 1 650 . 1 . 1 120 120 GLU H H 1 8.48 0.05 . 1 . . . . . 120 GLU H . 51378 1 651 . 1 . 1 120 120 GLU C C 13 179.4 0.05 . 1 . . . . . 120 GLU C . 51378 1 652 . 1 . 1 120 120 GLU CA C 13 58.82 0.05 . 1 . . . . . 120 GLU CA . 51378 1 653 . 1 . 1 120 120 GLU CB C 13 28.49 0.05 . 1 . . . . . 120 GLU CB . 51378 1 654 . 1 . 1 120 120 GLU N N 15 117.74 0.05 . 1 . . . . . 120 GLU N . 51378 1 655 . 1 . 1 121 121 ALA H H 1 7.58 0.05 . 1 . . . . . 121 ALA H . 51378 1 656 . 1 . 1 121 121 ALA HB1 H 1 1.38 0.05 . 1 . . . . . 121 ALA MB . 51378 1 657 . 1 . 1 121 121 ALA HB2 H 1 1.38 0.05 . 1 . . . . . 121 ALA MB . 51378 1 658 . 1 . 1 121 121 ALA HB3 H 1 1.38 0.05 . 1 . . . . . 121 ALA MB . 51378 1 659 . 1 . 1 121 121 ALA C C 13 180.49 0.05 . 1 . . . . . 121 ALA C . 51378 1 660 . 1 . 1 121 121 ALA CA C 13 54.45 0.05 . 1 . . . . . 121 ALA CA . 51378 1 661 . 1 . 1 121 121 ALA CB C 13 17.47 0.05 . 1 . . . . . 121 ALA CB . 51378 1 662 . 1 . 1 121 121 ALA N N 15 122.33 0.05 . 1 . . . . . 121 ALA N . 51378 1 663 . 1 . 1 122 122 LEU H H 1 8.21 0.05 . 1 . . . . . 122 LEU H . 51378 1 664 . 1 . 1 122 122 LEU HD21 H 1 0.67 0.05 . 1 . . . . . 122 LEU MD2 . 51378 1 665 . 1 . 1 122 122 LEU HD22 H 1 0.67 0.05 . 1 . . . . . 122 LEU MD2 . 51378 1 666 . 1 . 1 122 122 LEU HD23 H 1 0.67 0.05 . 1 . . . . . 122 LEU MD2 . 51378 1 667 . 1 . 1 122 122 LEU C C 13 180.76 0.05 . 1 . . . . . 122 LEU C . 51378 1 668 . 1 . 1 122 122 LEU CA C 13 57.43 0.05 . 1 . . . . . 122 LEU CA . 51378 1 669 . 1 . 1 122 122 LEU CB C 13 40.56 0.05 . 1 . . . . . 122 LEU CB . 51378 1 670 . 1 . 1 122 122 LEU CD2 C 13 23.95 0.05 . 1 . . . . . 122 LEU CD2 . 51378 1 671 . 1 . 1 122 122 LEU N N 15 119.72 0.05 . 1 . . . . . 122 LEU N . 51378 1 672 . 1 . 1 123 123 GLN H H 1 8.22 0.05 . 1 . . . . . 123 GLN H . 51378 1 673 . 1 . 1 123 123 GLN C C 13 176.8 0.05 . 1 . . . . . 123 GLN C . 51378 1 674 . 1 . 1 123 123 GLN CA C 13 57.96 0.05 . 1 . . . . . 123 GLN CA . 51378 1 675 . 1 . 1 123 123 GLN CB C 13 27.91 0.05 . 1 . . . . . 123 GLN CB . 51378 1 676 . 1 . 1 123 123 GLN N N 15 118.81 0.05 . 1 . . . . . 123 GLN N . 51378 1 677 . 1 . 1 124 124 ALA H H 1 7.49 0.05 . 1 . . . . . 124 ALA H . 51378 1 678 . 1 . 1 124 124 ALA HB1 H 1 1.51 0.05 . 1 . . . . . 124 ALA MB . 51378 1 679 . 1 . 1 124 124 ALA HB2 H 1 1.51 0.05 . 1 . . . . . 124 ALA MB . 51378 1 680 . 1 . 1 124 124 ALA HB3 H 1 1.51 0.05 . 1 . . . . . 124 ALA MB . 51378 1 681 . 1 . 1 124 124 ALA C C 13 177.71 0.05 . 1 . . . . . 124 ALA C . 51378 1 682 . 1 . 1 124 124 ALA CA C 13 51.73 0.05 . 1 . . . . . 124 ALA CA . 51378 1 683 . 1 . 1 124 124 ALA CB C 13 18.70 0.05 . 1 . . . . . 124 ALA CB . 51378 1 684 . 1 . 1 124 124 ALA N N 15 119.73 0.05 . 1 . . . . . 124 ALA N . 51378 1 685 . 1 . 1 125 125 GLY H H 1 7.66 0.05 . 1 . . . . . 125 GLY H . 51378 1 686 . 1 . 1 125 125 GLY C C 13 174.56 0.05 . 1 . . . . . 125 GLY C . 51378 1 687 . 1 . 1 125 125 GLY CA C 13 45.06 0.05 . 1 . . . . . 125 GLY CA . 51378 1 688 . 1 . 1 125 125 GLY N N 15 105.79 0.05 . 1 . . . . . 125 GLY N . 51378 1 689 . 1 . 1 126 126 ALA H H 1 7.96 0.05 . 1 . . . . . 126 ALA H . 51378 1 690 . 1 . 1 126 126 ALA HB1 H 1 1.28 0.05 . 1 . . . . . 126 ALA MB . 51378 1 691 . 1 . 1 126 126 ALA HB2 H 1 1.28 0.05 . 1 . . . . . 126 ALA MB . 51378 1 692 . 1 . 1 126 126 ALA HB3 H 1 1.28 0.05 . 1 . . . . . 126 ALA MB . 51378 1 693 . 1 . 1 126 126 ALA C C 13 175.64 0.05 . 1 . . . . . 126 ALA C . 51378 1 694 . 1 . 1 126 126 ALA CA C 13 51.88 0.05 . 1 . . . . . 126 ALA CA . 51378 1 695 . 1 . 1 126 126 ALA CB C 13 19.3 0.05 . 1 . . . . . 126 ALA CB . 51378 1 696 . 1 . 1 126 126 ALA N N 15 122.98 0.05 . 1 . . . . . 126 ALA N . 51378 1 697 . 1 . 1 127 127 ASP H H 1 8.05 0.05 . 1 . . . . . 127 ASP H . 51378 1 698 . 1 . 1 127 127 ASP C C 13 177.18 0.05 . 1 . . . . . 127 ASP C . 51378 1 699 . 1 . 1 127 127 ASP CA C 13 53.81 0.05 . 1 . . . . . 127 ASP CA . 51378 1 700 . 1 . 1 127 127 ASP CB C 13 42.39 0.05 . 1 . . . . . 127 ASP CB . 51378 1 701 . 1 . 1 127 127 ASP N N 15 118.62 0.05 . 1 . . . . . 127 ASP N . 51378 1 702 . 1 . 1 128 128 ILE H H 1 8.20 0.05 . 1 . . . . . 128 ILE H . 51378 1 703 . 1 . 1 128 128 ILE HD11 H 1 0.79 0.05 . 1 . . . . . 128 ILE MD . 51378 1 704 . 1 . 1 128 128 ILE HD12 H 1 0.79 0.05 . 1 . . . . . 128 ILE MD . 51378 1 705 . 1 . 1 128 128 ILE HD13 H 1 0.79 0.05 . 1 . . . . . 128 ILE MD . 51378 1 706 . 1 . 1 128 128 ILE C C 13 175.17 0.05 . 1 . . . . . 128 ILE C . 51378 1 707 . 1 . 1 128 128 ILE CA C 13 62.25 0.05 . 1 . . . . . 128 ILE CA . 51378 1 708 . 1 . 1 128 128 ILE CB C 13 37.8 0.05 . 1 . . . . . 128 ILE CB . 51378 1 709 . 1 . 1 128 128 ILE CD1 C 13 14.04 0.05 . 1 . . . . . 128 ILE CD1 . 51378 1 710 . 1 . 1 128 128 ILE N N 15 122.29 0.05 . 1 . . . . . 128 ILE N . 51378 1 711 . 1 . 1 129 129 SER H H 1 8.42 0.05 . 1 . . . . . 129 SER H . 51378 1 712 . 1 . 1 129 129 SER C C 13 176.66 0.05 . 1 . . . . . 129 SER C . 51378 1 713 . 1 . 1 129 129 SER CA C 13 60.73 0.05 . 1 . . . . . 129 SER CA . 51378 1 714 . 1 . 1 129 129 SER CB C 13 62.09 0.05 . 1 . . . . . 129 SER CB . 51378 1 715 . 1 . 1 129 129 SER N N 15 115.39 0.05 . 1 . . . . . 129 SER N . 51378 1 716 . 1 . 1 130 130 MET H H 1 8.04 0.05 . 1 . . . . . 130 MET H . 51378 1 717 . 1 . 1 130 130 MET HE1 H 1 1.86 0.05 . 1 . . . . . 130 MET ME . 51378 1 718 . 1 . 1 130 130 MET HE2 H 1 1.86 0.05 . 1 . . . . . 130 MET ME . 51378 1 719 . 1 . 1 130 130 MET HE3 H 1 1.86 0.05 . 1 . . . . . 130 MET ME . 51378 1 720 . 1 . 1 130 130 MET C C 13 176.92 0.05 . 1 . . . . . 130 MET C . 51378 1 721 . 1 . 1 130 130 MET CA C 13 57.9 0.05 . 1 . . . . . 130 MET CA . 51378 1 722 . 1 . 1 130 130 MET CB C 13 31.56 0.05 . 1 . . . . . 130 MET CB . 51378 1 723 . 1 . 1 130 130 MET CE C 13 16.99 0.05 . 1 . . . . . 130 MET CE . 51378 1 724 . 1 . 1 130 130 MET N N 15 121.95 0.05 . 1 . . . . . 130 MET N . 51378 1 725 . 1 . 1 131 131 ILE H H 1 7.85 0.05 . 1 . . . . . 131 ILE H . 51378 1 726 . 1 . 1 131 131 ILE HD11 H 1 0.88 0.05 . 1 . . . . . 131 ILE MD . 51378 1 727 . 1 . 1 131 131 ILE HD12 H 1 0.88 0.05 . 1 . . . . . 131 ILE MD . 51378 1 728 . 1 . 1 131 131 ILE HD13 H 1 0.88 0.05 . 1 . . . . . 131 ILE MD . 51378 1 729 . 1 . 1 131 131 ILE C C 13 176.74 0.05 . 1 . . . . . 131 ILE C . 51378 1 730 . 1 . 1 131 131 ILE CA C 13 62.36 0.05 . 1 . . . . . 131 ILE CA . 51378 1 731 . 1 . 1 131 131 ILE CB C 13 37.61 0.05 . 1 . . . . . 131 ILE CB . 51378 1 732 . 1 . 1 131 131 ILE CD1 C 13 14.48 0.05 . 1 . . . . . 131 ILE CD1 . 51378 1 733 . 1 . 1 131 131 ILE N N 15 114.91 0.05 . 1 . . . . . 131 ILE N . 51378 1 734 . 1 . 1 132 132 GLY H H 1 7.64 0.05 . 1 . . . . . 132 GLY H . 51378 1 735 . 1 . 1 132 132 GLY C C 13 174.01 0.05 . 1 . . . . . 132 GLY C . 51378 1 736 . 1 . 1 132 132 GLY CA C 13 43.72 0.05 . 1 . . . . . 132 GLY CA . 51378 1 737 . 1 . 1 132 132 GLY N N 15 110.11 0.05 . 1 . . . . . 132 GLY N . 51378 1 738 . 1 . 1 133 133 GLN H H 1 8.76 0.05 . 1 . . . . . 133 GLN H . 51378 1 739 . 1 . 1 133 133 GLN C C 13 179.14 0.05 . 1 . . . . . 133 GLN C . 51378 1 740 . 1 . 1 133 133 GLN CA C 13 59 0.05 . 1 . . . . . 133 GLN CA . 51378 1 741 . 1 . 1 133 133 GLN CB C 13 28.63 0.05 . 1 . . . . . 133 GLN CB . 51378 1 742 . 1 . 1 133 133 GLN N N 15 119.74 0.05 . 1 . . . . . 133 GLN N . 51378 1 743 . 1 . 1 134 134 PHE H H 1 9.28 0.05 . 1 . . . . . 134 PHE H . 51378 1 744 . 1 . 1 134 134 PHE C C 13 177.22 0.05 . 1 . . . . . 134 PHE C . 51378 1 745 . 1 . 1 134 134 PHE CA C 13 61.13 0.05 . 1 . . . . . 134 PHE CA . 51378 1 746 . 1 . 1 134 134 PHE CB C 13 38.7 0.05 . 1 . . . . . 134 PHE CB . 51378 1 747 . 1 . 1 134 134 PHE N N 15 123.53 0.05 . 1 . . . . . 134 PHE N . 51378 1 748 . 1 . 1 135 135 GLY H H 1 8.76 0.05 . 1 . . . . . 135 GLY H . 51378 1 749 . 1 . 1 135 135 GLY C C 13 175.03 0.05 . 1 . . . . . 135 GLY C . 51378 1 750 . 1 . 1 135 135 GLY CA C 13 46.5 0.05 . 1 . . . . . 135 GLY CA . 51378 1 751 . 1 . 1 135 135 GLY N N 15 106.8 0.05 . 1 . . . . . 135 GLY N . 51378 1 752 . 1 . 1 136 136 VAL H H 1 8.58 0.05 . 1 . . . . . 136 VAL H . 51378 1 753 . 1 . 1 136 136 VAL HG21 H 1 0.95 0.05 . 1 . . . . . 136 VAL MG2 . 51378 1 754 . 1 . 1 136 136 VAL HG22 H 1 0.95 0.05 . 1 . . . . . 136 VAL MG2 . 51378 1 755 . 1 . 1 136 136 VAL HG23 H 1 0.95 0.05 . 1 . . . . . 136 VAL MG2 . 51378 1 756 . 1 . 1 136 136 VAL C C 13 179.77 0.05 . 1 . . . . . 136 VAL C . 51378 1 757 . 1 . 1 136 136 VAL CA C 13 67.36 0.05 . 1 . . . . . 136 VAL CA . 51378 1 758 . 1 . 1 136 136 VAL CB C 13 30.54 0.05 . 1 . . . . . 136 VAL CB . 51378 1 759 . 1 . 1 136 136 VAL CG2 C 13 23.67 0.05 . 1 . . . . . 136 VAL CG2 . 51378 1 760 . 1 . 1 136 136 VAL N N 15 122.22 0.05 . 1 . . . . . 136 VAL N . 51378 1 761 . 1 . 1 137 137 GLY H H 1 8.36 0.05 . 1 . . . . . 137 GLY H . 51378 1 762 . 1 . 1 137 137 GLY C C 13 172.66 0.05 . 1 . . . . . 137 GLY C . 51378 1 763 . 1 . 1 137 137 GLY CA C 13 47.12 0.05 . 1 . . . . . 137 GLY CA . 51378 1 764 . 1 . 1 137 137 GLY N N 15 109.35 0.05 . 1 . . . . . 137 GLY N . 51378 1 765 . 1 . 1 138 138 PHE H H 1 7.68 0.05 . 1 . . . . . 138 PHE H . 51378 1 766 . 1 . 1 138 138 PHE C C 13 175.47 0.05 . 1 . . . . . 138 PHE C . 51378 1 767 . 1 . 1 138 138 PHE CA C 13 60.47 0.05 . 1 . . . . . 138 PHE CA . 51378 1 768 . 1 . 1 138 138 PHE CB C 13 38.85 0.05 . 1 . . . . . 138 PHE CB . 51378 1 769 . 1 . 1 138 138 PHE N N 15 121.43 0.05 . 1 . . . . . 138 PHE N . 51378 1 770 . 1 . 1 139 139 TYR H H 1 8.79 0.05 . 1 . . . . . 139 TYR H . 51378 1 771 . 1 . 1 139 139 TYR CA C 13 62.69 0.05 . 1 . . . . . 139 TYR CA . 51378 1 772 . 1 . 1 139 139 TYR CB C 13 37.41 0.05 . 1 . . . . . 139 TYR CB . 51378 1 773 . 1 . 1 139 139 TYR N N 15 115.21 0.05 . 1 . . . . . 139 TYR N . 51378 1 774 . 1 . 1 141 141 ALA H H 1 7.9 0.05 . 1 . . . . . 141 ALA H . 51378 1 775 . 1 . 1 141 141 ALA HB1 H 1 1.15 0.05 . 1 . . . . . 141 ALA MB . 51378 1 776 . 1 . 1 141 141 ALA HB2 H 1 1.15 0.05 . 1 . . . . . 141 ALA MB . 51378 1 777 . 1 . 1 141 141 ALA HB3 H 1 1.15 0.05 . 1 . . . . . 141 ALA MB . 51378 1 778 . 1 . 1 141 141 ALA C C 13 179.09 0.05 . 1 . . . . . 141 ALA C . 51378 1 779 . 1 . 1 141 141 ALA CA C 13 54.83 0.05 . 1 . . . . . 141 ALA CA . 51378 1 780 . 1 . 1 141 141 ALA CB C 13 18.13 0.05 . 1 . . . . . 141 ALA CB . 51378 1 781 . 1 . 1 141 141 ALA N N 15 124.58 0.05 . 1 . . . . . 141 ALA N . 51378 1 782 . 1 . 1 142 142 TYR H H 1 7.04 0.05 . 1 . . . . . 142 TYR H . 51378 1 783 . 1 . 1 142 142 TYR C C 13 175.73 0.05 . 1 . . . . . 142 TYR C . 51378 1 784 . 1 . 1 142 142 TYR CA C 13 61.71 0.05 . 1 . . . . . 142 TYR CA . 51378 1 785 . 1 . 1 142 142 TYR CB C 13 37.08 0.05 . 1 . . . . . 142 TYR CB . 51378 1 786 . 1 . 1 142 142 TYR N N 15 113.02 0.05 . 1 . . . . . 142 TYR N . 51378 1 787 . 1 . 1 143 143 LEU H H 1 7.66 0.05 . 1 . . . . . 143 LEU H . 51378 1 788 . 1 . 1 143 143 LEU HD21 H 1 0.97 0.05 . 1 . . . . . 143 LEU MD2 . 51378 1 789 . 1 . 1 143 143 LEU HD22 H 1 0.97 0.05 . 1 . . . . . 143 LEU MD2 . 51378 1 790 . 1 . 1 143 143 LEU HD23 H 1 0.97 0.05 . 1 . . . . . 143 LEU MD2 . 51378 1 791 . 1 . 1 143 143 LEU C C 13 179.01 0.05 . 1 . . . . . 143 LEU C . 51378 1 792 . 1 . 1 143 143 LEU CA C 13 57.63 0.05 . 1 . . . . . 143 LEU CA . 51378 1 793 . 1 . 1 143 143 LEU CB C 13 41.76 0.05 . 1 . . . . . 143 LEU CB . 51378 1 794 . 1 . 1 143 143 LEU CD2 C 13 24.15 0.05 . 1 . . . . . 143 LEU CD2 . 51378 1 795 . 1 . 1 143 143 LEU N N 15 117.97 0.05 . 1 . . . . . 143 LEU N . 51378 1 796 . 1 . 1 144 144 VAL H H 1 6.68 0.05 . 1 . . . . . 144 VAL H . 51378 1 797 . 1 . 1 144 144 VAL HG21 H 1 -0.51 0.05 . 1 . . . . . 144 VAL MG2 . 51378 1 798 . 1 . 1 144 144 VAL HG22 H 1 -0.51 0.05 . 1 . . . . . 144 VAL MG2 . 51378 1 799 . 1 . 1 144 144 VAL HG23 H 1 -0.51 0.05 . 1 . . . . . 144 VAL MG2 . 51378 1 800 . 1 . 1 144 144 VAL C C 13 173.8 0.05 . 1 . . . . . 144 VAL C . 51378 1 801 . 1 . 1 144 144 VAL CA C 13 59.93 0.05 . 1 . . . . . 144 VAL CA . 51378 1 802 . 1 . 1 144 144 VAL CB C 13 32.87 0.05 . 1 . . . . . 144 VAL CB . 51378 1 803 . 1 . 1 144 144 VAL CG2 C 13 15.74 0.05 . 1 . . . . . 144 VAL CG2 . 51378 1 804 . 1 . 1 144 144 VAL N N 15 102.75 0.05 . 1 . . . . . 144 VAL N . 51378 1 805 . 1 . 1 145 145 ALA H H 1 7.68 0.05 . 1 . . . . . 145 ALA H . 51378 1 806 . 1 . 1 145 145 ALA HB1 H 1 0.72 0.05 . 1 . . . . . 145 ALA MB . 51378 1 807 . 1 . 1 145 145 ALA HB2 H 1 0.72 0.05 . 1 . . . . . 145 ALA MB . 51378 1 808 . 1 . 1 145 145 ALA HB3 H 1 0.72 0.05 . 1 . . . . . 145 ALA MB . 51378 1 809 . 1 . 1 145 145 ALA C C 13 175.39 0.05 . 1 . . . . . 145 ALA C . 51378 1 810 . 1 . 1 145 145 ALA CA C 13 50.49 0.05 . 1 . . . . . 145 ALA CA . 51378 1 811 . 1 . 1 145 145 ALA CB C 13 21.38 0.05 . 1 . . . . . 145 ALA CB . 51378 1 812 . 1 . 1 145 145 ALA N N 15 123.63 0.05 . 1 . . . . . 145 ALA N . 51378 1 813 . 1 . 1 146 146 GLU H H 1 8.79 0.05 . 1 . . . . . 146 GLU H . 51378 1 814 . 1 . 1 146 146 GLU C C 13 176.02 0.05 . 1 . . . . . 146 GLU C . 51378 1 815 . 1 . 1 146 146 GLU CA C 13 55.7 0.05 . 1 . . . . . 146 GLU CA . 51378 1 816 . 1 . 1 146 146 GLU CB C 13 30.65 0.05 . 1 . . . . . 146 GLU CB . 51378 1 817 . 1 . 1 146 146 GLU N N 15 115.68 0.05 . 1 . . . . . 146 GLU N . 51378 1 818 . 1 . 1 147 147 LYS H H 1 7.57 0.05 . 1 . . . . . 147 LYS H . 51378 1 819 . 1 . 1 147 147 LYS C C 13 173.56 0.05 . 1 . . . . . 147 LYS C . 51378 1 820 . 1 . 1 147 147 LYS CA C 13 55.54 0.05 . 1 . . . . . 147 LYS CA . 51378 1 821 . 1 . 1 147 147 LYS CB C 13 34.05 0.05 . 1 . . . . . 147 LYS CB . 51378 1 822 . 1 . 1 147 147 LYS N N 15 117.59 0.05 . 1 . . . . . 147 LYS N . 51378 1 823 . 1 . 1 148 148 VAL H H 1 7.81 0.05 . 1 . . . . . 148 VAL H . 51378 1 824 . 1 . 1 148 148 VAL HG21 H 1 0.09 0.05 . 1 . . . . . 148 VAL MG2 . 51378 1 825 . 1 . 1 148 148 VAL HG22 H 1 0.09 0.05 . 1 . . . . . 148 VAL MG2 . 51378 1 826 . 1 . 1 148 148 VAL HG23 H 1 0.09 0.05 . 1 . . . . . 148 VAL MG2 . 51378 1 827 . 1 . 1 148 148 VAL C C 13 174.62 0.05 . 1 . . . . . 148 VAL C . 51378 1 828 . 1 . 1 148 148 VAL CA C 13 60.67 0.05 . 1 . . . . . 148 VAL CA . 51378 1 829 . 1 . 1 148 148 VAL CB C 13 35.06 0.05 . 1 . . . . . 148 VAL CB . 51378 1 830 . 1 . 1 148 148 VAL CG2 C 13 22.51 0.05 . 1 . . . . . 148 VAL CG2 . 51378 1 831 . 1 . 1 148 148 VAL N N 15 121.54 0.05 . 1 . . . . . 148 VAL N . 51378 1 832 . 1 . 1 149 149 THR H H 1 8.78 0.05 . 1 . . . . . 149 THR H . 51378 1 833 . 1 . 1 149 149 THR HG21 H 1 1.13 0.05 . 1 . . . . . 149 THR MG . 51378 1 834 . 1 . 1 149 149 THR HG22 H 1 1.13 0.05 . 1 . . . . . 149 THR MG . 51378 1 835 . 1 . 1 149 149 THR HG23 H 1 1.13 0.05 . 1 . . . . . 149 THR MG . 51378 1 836 . 1 . 1 149 149 THR C C 13 172.27 0.05 . 1 . . . . . 149 THR C . 51378 1 837 . 1 . 1 149 149 THR CA C 13 61.25 0.05 . 1 . . . . . 149 THR CA . 51378 1 838 . 1 . 1 149 149 THR CB C 13 70.17 0.05 . 1 . . . . . 149 THR CB . 51378 1 839 . 1 . 1 149 149 THR CG2 C 13 21.87 0.05 . 1 . . . . . 149 THR CG2 . 51378 1 840 . 1 . 1 149 149 THR N N 15 125.1 0.05 . 1 . . . . . 149 THR N . 51378 1 841 . 1 . 1 150 150 VAL H H 1 9.01 0.05 . 1 . . . . . 150 VAL H . 51378 1 842 . 1 . 1 150 150 VAL HG21 H 1 0.47 0.05 . 1 . . . . . 150 VAL MG2 . 51378 1 843 . 1 . 1 150 150 VAL HG22 H 1 0.47 0.05 . 1 . . . . . 150 VAL MG2 . 51378 1 844 . 1 . 1 150 150 VAL HG23 H 1 0.47 0.05 . 1 . . . . . 150 VAL MG2 . 51378 1 845 . 1 . 1 150 150 VAL C C 13 173.9 0.05 . 1 . . . . . 150 VAL C . 51378 1 846 . 1 . 1 150 150 VAL CA C 13 59.83 0.05 . 1 . . . . . 150 VAL CA . 51378 1 847 . 1 . 1 150 150 VAL CB C 13 33.44 0.05 . 1 . . . . . 150 VAL CB . 51378 1 848 . 1 . 1 150 150 VAL CG2 C 13 22.18 0.05 . 1 . . . . . 150 VAL CG2 . 51378 1 849 . 1 . 1 150 150 VAL N N 15 127.67 0.05 . 1 . . . . . 150 VAL N . 51378 1 850 . 1 . 1 151 151 ILE H H 1 9.47 0.05 . 1 . . . . . 151 ILE H . 51378 1 851 . 1 . 1 151 151 ILE HD11 H 1 0.81 0.05 . 1 . . . . . 151 ILE MD . 51378 1 852 . 1 . 1 151 151 ILE HD12 H 1 0.81 0.05 . 1 . . . . . 151 ILE MD . 51378 1 853 . 1 . 1 151 151 ILE HD13 H 1 0.81 0.05 . 1 . . . . . 151 ILE MD . 51378 1 854 . 1 . 1 151 151 ILE C C 13 175.2 0.05 . 1 . . . . . 151 ILE C . 51378 1 855 . 1 . 1 151 151 ILE CA C 13 58.33 0.05 . 1 . . . . . 151 ILE CA . 51378 1 856 . 1 . 1 151 151 ILE CB C 13 38.84 0.05 . 1 . . . . . 151 ILE CB . 51378 1 857 . 1 . 1 151 151 ILE CD1 C 13 12.67 0.05 . 1 . . . . . 151 ILE CD1 . 51378 1 858 . 1 . 1 151 151 ILE N N 15 128.94 0.05 . 1 . . . . . 151 ILE N . 51378 1 859 . 1 . 1 152 152 THR H H 1 9.31 0.05 . 1 . . . . . 152 THR H . 51378 1 860 . 1 . 1 152 152 THR HG21 H 1 1.44 0.05 . 1 . . . . . 152 THR MG . 51378 1 861 . 1 . 1 152 152 THR HG22 H 1 1.44 0.05 . 1 . . . . . 152 THR MG . 51378 1 862 . 1 . 1 152 152 THR HG23 H 1 1.44 0.05 . 1 . . . . . 152 THR MG . 51378 1 863 . 1 . 1 152 152 THR C C 13 169.62 0.05 . 1 . . . . . 152 THR C . 51378 1 864 . 1 . 1 152 152 THR CA C 13 59.63 0.05 . 1 . . . . . 152 THR CA . 51378 1 865 . 1 . 1 152 152 THR CB C 13 70.95 0.05 . 1 . . . . . 152 THR CB . 51378 1 866 . 1 . 1 152 152 THR CG2 C 13 18.54 0.05 . 1 . . . . . 152 THR CG2 . 51378 1 867 . 1 . 1 152 152 THR N N 15 122.1 0.05 . 1 . . . . . 152 THR N . 51378 1 868 . 1 . 1 153 153 LYS H H 1 9.19 0.05 . 1 . . . . . 153 LYS H . 51378 1 869 . 1 . 1 153 153 LYS C C 13 172.26 0.05 . 1 . . . . . 153 LYS C . 51378 1 870 . 1 . 1 153 153 LYS CA C 13 54.51 0.05 . 1 . . . . . 153 LYS CA . 51378 1 871 . 1 . 1 153 153 LYS CB C 13 35.87 0.05 . 1 . . . . . 153 LYS CB . 51378 1 872 . 1 . 1 153 153 LYS N N 15 127.83 0.05 . 1 . . . . . 153 LYS N . 51378 1 873 . 1 . 1 154 154 HIS H H 1 9.74 0.05 . 1 . . . . . 154 HIS H . 51378 1 874 . 1 . 1 154 154 HIS C C 13 176.35 0.05 . 1 . . . . . 154 HIS C . 51378 1 875 . 1 . 1 154 154 HIS CA C 13 53.79 0.05 . 1 . . . . . 154 HIS CA . 51378 1 876 . 1 . 1 154 154 HIS CB C 13 34.22 0.05 . 1 . . . . . 154 HIS CB . 51378 1 877 . 1 . 1 154 154 HIS N N 15 131.96 0.05 . 1 . . . . . 154 HIS N . 51378 1 878 . 1 . 1 155 155 ASN H H 1 9.63 0.05 . 1 . . . . . 155 ASN H . 51378 1 879 . 1 . 1 155 155 ASN C C 13 177.4 0.05 . 1 . . . . . 155 ASN C . 51378 1 880 . 1 . 1 155 155 ASN CA C 13 55.62 0.05 . 1 . . . . . 155 ASN CA . 51378 1 881 . 1 . 1 155 155 ASN CB C 13 38.18 0.05 . 1 . . . . . 155 ASN CB . 51378 1 882 . 1 . 1 155 155 ASN N N 15 125.95 0.05 . 1 . . . . . 155 ASN N . 51378 1 883 . 1 . 1 156 156 ASP C C 13 175.6 0.05 . 1 . . . . . 156 ASP C . 51378 1 884 . 1 . 1 156 156 ASP CA C 13 54.38 0.05 . 1 . . . . . 156 ASP CA . 51378 1 885 . 1 . 1 156 156 ASP CB C 13 40.18 0.05 . 1 . . . . . 156 ASP CB . 51378 1 886 . 1 . 1 157 157 ASP H H 1 8.34 0.05 . 1 . . . . . 157 ASP H . 51378 1 887 . 1 . 1 157 157 ASP C C 13 173.97 0.05 . 1 . . . . . 157 ASP C . 51378 1 888 . 1 . 1 157 157 ASP CA C 13 52.19 0.05 . 1 . . . . . 157 ASP CA . 51378 1 889 . 1 . 1 157 157 ASP CB C 13 45.48 0.05 . 1 . . . . . 157 ASP CB . 51378 1 890 . 1 . 1 157 157 ASP N N 15 123.07 0.05 . 1 . . . . . 157 ASP N . 51378 1 891 . 1 . 1 158 158 GLU H H 1 9.55 0.05 . 1 . . . . . 158 GLU H . 51378 1 892 . 1 . 1 158 158 GLU C C 13 173.09 0.05 . 1 . . . . . 158 GLU C . 51378 1 893 . 1 . 1 158 158 GLU CA C 13 54.04 0.05 . 1 . . . . . 158 GLU CA . 51378 1 894 . 1 . 1 158 158 GLU CB C 13 30.09 0.05 . 1 . . . . . 158 GLU CB . 51378 1 895 . 1 . 1 158 158 GLU N N 15 117.7 0.05 . 1 . . . . . 158 GLU N . 51378 1 896 . 1 . 1 159 159 GLN H H 1 8.21 0.05 . 1 . . . . . 159 GLN H . 51378 1 897 . 1 . 1 159 159 GLN C C 13 175.93 0.05 . 1 . . . . . 159 GLN C . 51378 1 898 . 1 . 1 159 159 GLN CA C 13 55.77 0.05 . 1 . . . . . 159 GLN CA . 51378 1 899 . 1 . 1 159 159 GLN CB C 13 30.03 0.05 . 1 . . . . . 159 GLN CB . 51378 1 900 . 1 . 1 159 159 GLN N N 15 119.52 0.05 . 1 . . . . . 159 GLN N . 51378 1 901 . 1 . 1 160 160 TYR H H 1 8.91 0.05 . 1 . . . . . 160 TYR H . 51378 1 902 . 1 . 1 160 160 TYR C C 13 173.75 0.05 . 1 . . . . . 160 TYR C . 51378 1 903 . 1 . 1 160 160 TYR CA C 13 58.19 0.05 . 1 . . . . . 160 TYR CA . 51378 1 904 . 1 . 1 160 160 TYR CB C 13 42.79 0.05 . 1 . . . . . 160 TYR CB . 51378 1 905 . 1 . 1 160 160 TYR N N 15 124.17 0.05 . 1 . . . . . 160 TYR N . 51378 1 906 . 1 . 1 161 161 ALA H H 1 9.35 0.05 . 1 . . . . . 161 ALA H . 51378 1 907 . 1 . 1 161 161 ALA HB1 H 1 1.3 0.05 . 1 . . . . . 161 ALA MB . 51378 1 908 . 1 . 1 161 161 ALA HB2 H 1 1.3 0.05 . 1 . . . . . 161 ALA MB . 51378 1 909 . 1 . 1 161 161 ALA HB3 H 1 1.3 0.05 . 1 . . . . . 161 ALA MB . 51378 1 910 . 1 . 1 161 161 ALA C C 13 176.09 0.05 . 1 . . . . . 161 ALA C . 51378 1 911 . 1 . 1 161 161 ALA CA C 13 49.77 0.05 . 1 . . . . . 161 ALA CA . 51378 1 912 . 1 . 1 161 161 ALA CB C 13 22.08 0.05 . 1 . . . . . 161 ALA CB . 51378 1 913 . 1 . 1 161 161 ALA N N 15 120.31 0.05 . 1 . . . . . 161 ALA N . 51378 1 914 . 1 . 1 162 162 TRP H H 1 10.1 0.05 . 1 . . . . . 162 TRP H . 51378 1 915 . 1 . 1 162 162 TRP C C 13 175.11 0.05 . 1 . . . . . 162 TRP C . 51378 1 916 . 1 . 1 162 162 TRP CA C 13 53.2 0.05 . 1 . . . . . 162 TRP CA . 51378 1 917 . 1 . 1 162 162 TRP CB C 13 29.61 0.05 . 1 . . . . . 162 TRP CB . 51378 1 918 . 1 . 1 162 162 TRP N N 15 124.33 0.05 . 1 . . . . . 162 TRP N . 51378 1 919 . 1 . 1 163 163 GLU H H 1 9.09 0.05 . 1 . . . . . 163 GLU H . 51378 1 920 . 1 . 1 163 163 GLU C C 13 174.49 0.05 . 1 . . . . . 163 GLU C . 51378 1 921 . 1 . 1 163 163 GLU CA C 13 54.53 0.05 . 1 . . . . . 163 GLU CA . 51378 1 922 . 1 . 1 163 163 GLU CB C 13 31.06 0.05 . 1 . . . . . 163 GLU CB . 51378 1 923 . 1 . 1 163 163 GLU N N 15 129.98 0.05 . 1 . . . . . 163 GLU N . 51378 1 924 . 1 . 1 164 164 SER H H 1 8.57 0.05 . 1 . . . . . 164 SER H . 51378 1 925 . 1 . 1 164 164 SER C C 13 172.57 0.05 . 1 . . . . . 164 SER C . 51378 1 926 . 1 . 1 164 164 SER CA C 13 56.51 0.05 . 1 . . . . . 164 SER CA . 51378 1 927 . 1 . 1 164 164 SER CB C 13 67.36 0.05 . 1 . . . . . 164 SER CB . 51378 1 928 . 1 . 1 164 164 SER N N 15 115.55 0.05 . 1 . . . . . 164 SER N . 51378 1 929 . 1 . 1 165 165 SER H H 1 8.00 0.05 . 1 . . . . . 165 SER H . 51378 1 930 . 1 . 1 165 165 SER C C 13 174.91 0.05 . 1 . . . . . 165 SER C . 51378 1 931 . 1 . 1 165 165 SER CA C 13 56.8 0.05 . 1 . . . . . 165 SER CA . 51378 1 932 . 1 . 1 165 165 SER CB C 13 65.75 0.05 . 1 . . . . . 165 SER CB . 51378 1 933 . 1 . 1 165 165 SER N N 15 113.32 0.05 . 1 . . . . . 165 SER N . 51378 1 934 . 1 . 1 166 166 ALA H H 1 8.28 0.05 . 1 . . . . . 166 ALA H . 51378 1 935 . 1 . 1 166 166 ALA HB1 H 1 1.52 0.05 . 1 . . . . . 166 ALA MB . 51378 1 936 . 1 . 1 166 166 ALA HB2 H 1 1.52 0.05 . 1 . . . . . 166 ALA MB . 51378 1 937 . 1 . 1 166 166 ALA HB3 H 1 1.52 0.05 . 1 . . . . . 166 ALA MB . 51378 1 938 . 1 . 1 166 166 ALA C C 13 177.54 0.05 . 1 . . . . . 166 ALA C . 51378 1 939 . 1 . 1 166 166 ALA CA C 13 53.71 0.05 . 1 . . . . . 166 ALA CA . 51378 1 940 . 1 . 1 166 166 ALA CB C 13 18.01 0.05 . 1 . . . . . 166 ALA CB . 51378 1 941 . 1 . 1 166 166 ALA N N 15 123.73 0.05 . 1 . . . . . 166 ALA N . 51378 1 942 . 1 . 1 167 167 GLY C C 13 174.88 0.05 . 1 . . . . . 167 GLY C . 51378 1 943 . 1 . 1 167 167 GLY CA C 13 44.9 0.05 . 1 . . . . . 167 GLY CA . 51378 1 944 . 1 . 1 168 168 GLY H H 1 7.85 0.05 . 1 . . . . . 168 GLY H . 51378 1 945 . 1 . 1 168 168 GLY C C 13 173.37 0.05 . 1 . . . . . 168 GLY C . 51378 1 946 . 1 . 1 168 168 GLY CA C 13 44.56 0.05 . 1 . . . . . 168 GLY CA . 51378 1 947 . 1 . 1 168 168 GLY N N 15 107.02 0.05 . 1 . . . . . 168 GLY N . 51378 1 948 . 1 . 1 169 169 SER H H 1 7.82 0.05 . 1 . . . . . 169 SER H . 51378 1 949 . 1 . 1 169 169 SER C C 13 174.5 0.05 . 1 . . . . . 169 SER C . 51378 1 950 . 1 . 1 169 169 SER CA C 13 57.93 0.05 . 1 . . . . . 169 SER CA . 51378 1 951 . 1 . 1 169 169 SER CB C 13 63.11 0.05 . 1 . . . . . 169 SER CB . 51378 1 952 . 1 . 1 169 169 SER N N 15 114.78 0.05 . 1 . . . . . 169 SER N . 51378 1 953 . 1 . 1 170 170 PHE H H 1 8.81 0.05 . 1 . . . . . 170 PHE H . 51378 1 954 . 1 . 1 170 170 PHE C C 13 175.67 0.05 . 1 . . . . . 170 PHE C . 51378 1 955 . 1 . 1 170 170 PHE CA C 13 53.93 0.05 . 1 . . . . . 170 PHE CA . 51378 1 956 . 1 . 1 170 170 PHE CB C 13 40.36 0.05 . 1 . . . . . 170 PHE CB . 51378 1 957 . 1 . 1 170 170 PHE N N 15 121.85 0.05 . 1 . . . . . 170 PHE N . 51378 1 958 . 1 . 1 171 171 THR H H 1 9.05 0.05 . 1 . . . . . 171 THR H . 51378 1 959 . 1 . 1 171 171 THR HG21 H 1 1.27 0.05 . 1 . . . . . 171 THR MG . 51378 1 960 . 1 . 1 171 171 THR HG22 H 1 1.27 0.05 . 1 . . . . . 171 THR MG . 51378 1 961 . 1 . 1 171 171 THR HG23 H 1 1.27 0.05 . 1 . . . . . 171 THR MG . 51378 1 962 . 1 . 1 171 171 THR C C 13 174.11 0.05 . 1 . . . . . 171 THR C . 51378 1 963 . 1 . 1 171 171 THR CA C 13 60.77 0.05 . 1 . . . . . 171 THR CA . 51378 1 964 . 1 . 1 171 171 THR CB C 13 71.79 0.05 . 1 . . . . . 171 THR CB . 51378 1 965 . 1 . 1 171 171 THR CG2 C 13 21.73 0.05 . 1 . . . . . 171 THR CG2 . 51378 1 966 . 1 . 1 171 171 THR N N 15 114.05 0.05 . 1 . . . . . 171 THR N . 51378 1 967 . 1 . 1 172 172 VAL H H 1 9.15 0.05 . 1 . . . . . 172 VAL H . 51378 1 968 . 1 . 1 172 172 VAL HG21 H 1 0.86 0.05 . 1 . . . . . 172 VAL MG2 . 51378 1 969 . 1 . 1 172 172 VAL HG22 H 1 0.86 0.05 . 1 . . . . . 172 VAL MG2 . 51378 1 970 . 1 . 1 172 172 VAL HG23 H 1 0.86 0.05 . 1 . . . . . 172 VAL MG2 . 51378 1 971 . 1 . 1 172 172 VAL C C 13 174.42 0.05 . 1 . . . . . 172 VAL C . 51378 1 972 . 1 . 1 172 172 VAL CA C 13 61.34 0.05 . 1 . . . . . 172 VAL CA . 51378 1 973 . 1 . 1 172 172 VAL CB C 13 33.57 0.05 . 1 . . . . . 172 VAL CB . 51378 1 974 . 1 . 1 172 172 VAL CG2 C 13 21.84 0.05 . 1 . . . . . 172 VAL CG2 . 51378 1 975 . 1 . 1 172 172 VAL N N 15 124.42 0.05 . 1 . . . . . 172 VAL N . 51378 1 976 . 1 . 1 173 173 ARG H H 1 9.20 0.05 . 1 . . . . . 173 ARG H . 51378 1 977 . 1 . 1 173 173 ARG C C 13 175.52 0.05 . 1 . . . . . 173 ARG C . 51378 1 978 . 1 . 1 173 173 ARG CA C 13 53.71 0.05 . 1 . . . . . 173 ARG CA . 51378 1 979 . 1 . 1 173 173 ARG CB C 13 33.31 0.05 . 1 . . . . . 173 ARG CB . 51378 1 980 . 1 . 1 173 173 ARG N N 15 124.01 0.05 . 1 . . . . . 173 ARG N . 51378 1 981 . 1 . 1 174 174 THR H H 1 8.80 0.05 . 1 . . . . . 174 THR H . 51378 1 982 . 1 . 1 174 174 THR HG21 H 1 1.17 0.05 . 1 . . . . . 174 THR MG . 51378 1 983 . 1 . 1 174 174 THR HG22 H 1 1.17 0.05 . 1 . . . . . 174 THR MG . 51378 1 984 . 1 . 1 174 174 THR HG23 H 1 1.17 0.05 . 1 . . . . . 174 THR MG . 51378 1 985 . 1 . 1 174 174 THR C C 13 174.52 0.05 . 1 . . . . . 174 THR C . 51378 1 986 . 1 . 1 174 174 THR CA C 13 63.17 0.05 . 1 . . . . . 174 THR CA . 51378 1 987 . 1 . 1 174 174 THR CB C 13 68.36 0.05 . 1 . . . . . 174 THR CB . 51378 1 988 . 1 . 1 174 174 THR CG2 C 13 22.46 0.05 . 1 . . . . . 174 THR CG2 . 51378 1 989 . 1 . 1 174 174 THR N N 15 116.9 0.05 . 1 . . . . . 174 THR N . 51378 1 990 . 1 . 1 175 175 ASP H H 1 8.66 0.05 . 1 . . . . . 175 ASP H . 51378 1 991 . 1 . 1 175 175 ASP C C 13 176.25 0.05 . 1 . . . . . 175 ASP C . 51378 1 992 . 1 . 1 175 175 ASP CA C 13 54.00 0.05 . 1 . . . . . 175 ASP CA . 51378 1 993 . 1 . 1 175 175 ASP CB C 13 43.14 0.05 . 1 . . . . . 175 ASP CB . 51378 1 994 . 1 . 1 175 175 ASP N N 15 125.73 0.05 . 1 . . . . . 175 ASP N . 51378 1 995 . 1 . 1 176 176 THR H H 1 8.05 0.05 . 1 . . . . . 176 THR H . 51378 1 996 . 1 . 1 176 176 THR HG21 H 1 1.16 0.05 . 1 . . . . . 176 THR MG . 51378 1 997 . 1 . 1 176 176 THR HG22 H 1 1.16 0.05 . 1 . . . . . 176 THR MG . 51378 1 998 . 1 . 1 176 176 THR HG23 H 1 1.16 0.05 . 1 . . . . . 176 THR MG . 51378 1 999 . 1 . 1 176 176 THR C C 13 175.06 0.05 . 1 . . . . . 176 THR C . 51378 1 1000 . 1 . 1 176 176 THR CA C 13 60.46 0.05 . 1 . . . . . 176 THR CA . 51378 1 1001 . 1 . 1 176 176 THR CB C 13 68.27 0.05 . 1 . . . . . 176 THR CB . 51378 1 1002 . 1 . 1 176 176 THR CG2 C 13 21.36 0.05 . 1 . . . . . 176 THR CG2 . 51378 1 1003 . 1 . 1 176 176 THR N N 15 115.78 0.05 . 1 . . . . . 176 THR N . 51378 1 1004 . 1 . 1 177 177 GLY H H 1 7.84 0.05 . 1 . . . . . 177 GLY H . 51378 1 1005 . 1 . 1 177 177 GLY C C 13 172.92 0.05 . 1 . . . . . 177 GLY C . 51378 1 1006 . 1 . 1 177 177 GLY CA C 13 43.77 0.05 . 1 . . . . . 177 GLY CA . 51378 1 1007 . 1 . 1 177 177 GLY N N 15 110.08 0.05 . 1 . . . . . 177 GLY N . 51378 1 1008 . 1 . 1 178 178 GLU H H 1 8.2 0.05 . 1 . . . . . 178 GLU H . 51378 1 1009 . 1 . 1 178 178 GLU C C 13 175.54 0.05 . 1 . . . . . 178 GLU C . 51378 1 1010 . 1 . 1 178 178 GLU N N 15 120.81 0.05 . 1 . . . . . 178 GLU N . 51378 1 1011 . 1 . 1 179 179 PRO C C 13 177.8 0.05 . 1 . . . . . 179 PRO C . 51378 1 1012 . 1 . 1 179 179 PRO CA C 13 62.82 0.05 . 1 . . . . . 179 PRO CA . 51378 1 1013 . 1 . 1 179 179 PRO CB C 13 31.48 0.05 . 1 . . . . . 179 PRO CB . 51378 1 1014 . 1 . 1 180 180 MET H H 1 9.46 0.05 . 1 . . . . . 180 MET H . 51378 1 1015 . 1 . 1 180 180 MET HE1 H 1 1.81 0.05 . 1 . . . . . 180 MET ME . 51378 1 1016 . 1 . 1 180 180 MET HE2 H 1 1.81 0.05 . 1 . . . . . 180 MET ME . 51378 1 1017 . 1 . 1 180 180 MET HE3 H 1 1.81 0.05 . 1 . . . . . 180 MET ME . 51378 1 1018 . 1 . 1 180 180 MET C C 13 176.61 0.05 . 1 . . . . . 180 MET C . 51378 1 1019 . 1 . 1 180 180 MET CA C 13 54.44 0.05 . 1 . . . . . 180 MET CA . 51378 1 1020 . 1 . 1 180 180 MET CB C 13 34.11 0.05 . 1 . . . . . 180 MET CB . 51378 1 1021 . 1 . 1 180 180 MET CE C 13 16.58 0.05 . 1 . . . . . 180 MET CE . 51378 1 1022 . 1 . 1 180 180 MET N N 15 123.67 0.05 . 1 . . . . . 180 MET N . 51378 1 1023 . 1 . 1 181 181 GLY H H 1 8.55 0.05 . 1 . . . . . 181 GLY H . 51378 1 1024 . 1 . 1 181 181 GLY C C 13 173.74 0.05 . 1 . . . . . 181 GLY C . 51378 1 1025 . 1 . 1 181 181 GLY CA C 13 46.54 0.05 . 1 . . . . . 181 GLY CA . 51378 1 1026 . 1 . 1 181 181 GLY N N 15 111.08 0.05 . 1 . . . . . 181 GLY N . 51378 1 1027 . 1 . 1 182 182 ARG H H 1 7.42 0.05 . 1 . . . . . 182 ARG H . 51378 1 1028 . 1 . 1 182 182 ARG C C 13 174.6 0.05 . 1 . . . . . 182 ARG C . 51378 1 1029 . 1 . 1 182 182 ARG CA C 13 56.68 0.05 . 1 . . . . . 182 ARG CA . 51378 1 1030 . 1 . 1 182 182 ARG CB C 13 29.65 0.05 . 1 . . . . . 182 ARG CB . 51378 1 1031 . 1 . 1 182 182 ARG N N 15 119.67 0.05 . 1 . . . . . 182 ARG N . 51378 1 1032 . 1 . 1 183 183 GLY H H 1 9.29 0.05 . 1 . . . . . 183 GLY H . 51378 1 1033 . 1 . 1 183 183 GLY C C 13 172.32 0.05 . 1 . . . . . 183 GLY C . 51378 1 1034 . 1 . 1 183 183 GLY CA C 13 43.53 0.05 . 1 . . . . . 183 GLY CA . 51378 1 1035 . 1 . 1 183 183 GLY N N 15 114.86 0.05 . 1 . . . . . 183 GLY N . 51378 1 1036 . 1 . 1 184 184 THR H H 1 7.73 0.05 . 1 . . . . . 184 THR H . 51378 1 1037 . 1 . 1 184 184 THR HG21 H 1 0.62 0.05 . 1 . . . . . 184 THR MG . 51378 1 1038 . 1 . 1 184 184 THR HG22 H 1 0.62 0.05 . 1 . . . . . 184 THR MG . 51378 1 1039 . 1 . 1 184 184 THR HG23 H 1 0.62 0.05 . 1 . . . . . 184 THR MG . 51378 1 1040 . 1 . 1 184 184 THR C C 13 171.38 0.05 . 1 . . . . . 184 THR C . 51378 1 1041 . 1 . 1 184 184 THR CA C 13 62.08 0.05 . 1 . . . . . 184 THR CA . 51378 1 1042 . 1 . 1 184 184 THR CB C 13 72.08 0.05 . 1 . . . . . 184 THR CB . 51378 1 1043 . 1 . 1 184 184 THR CG2 C 13 22.19 0.05 . 1 . . . . . 184 THR CG2 . 51378 1 1044 . 1 . 1 184 184 THR N N 15 115.3 0.05 . 1 . . . . . 184 THR N . 51378 1 1045 . 1 . 1 185 185 LYS H H 1 10.04 0.05 . 1 . . . . . 185 LYS H . 51378 1 1046 . 1 . 1 185 185 LYS C C 13 173.15 0.05 . 1 . . . . . 185 LYS C . 51378 1 1047 . 1 . 1 185 185 LYS CA C 13 53.83 0.05 . 1 . . . . . 185 LYS CA . 51378 1 1048 . 1 . 1 185 185 LYS CB C 13 34.96 0.05 . 1 . . . . . 185 LYS CB . 51378 1 1049 . 1 . 1 185 185 LYS N N 15 129.27 0.05 . 1 . . . . . 185 LYS N . 51378 1 1050 . 1 . 1 186 186 VAL H H 1 9.08 0.05 . 1 . . . . . 186 VAL H . 51378 1 1051 . 1 . 1 186 186 VAL HG21 H 1 0.74 0.05 . 1 . . . . . 186 VAL MG2 . 51378 1 1052 . 1 . 1 186 186 VAL HG22 H 1 0.74 0.05 . 1 . . . . . 186 VAL MG2 . 51378 1 1053 . 1 . 1 186 186 VAL HG23 H 1 0.74 0.05 . 1 . . . . . 186 VAL MG2 . 51378 1 1054 . 1 . 1 186 186 VAL C C 13 173.99 0.05 . 1 . . . . . 186 VAL C . 51378 1 1055 . 1 . 1 186 186 VAL CA C 13 61.25 0.05 . 1 . . . . . 186 VAL CA . 51378 1 1056 . 1 . 1 186 186 VAL CB C 13 32.63 0.05 . 1 . . . . . 186 VAL CB . 51378 1 1057 . 1 . 1 186 186 VAL CG2 C 13 20.69 0.05 . 1 . . . . . 186 VAL CG2 . 51378 1 1058 . 1 . 1 186 186 VAL N N 15 126.43 0.05 . 1 . . . . . 186 VAL N . 51378 1 1059 . 1 . 1 187 187 ILE H H 1 9.48 0.05 . 1 . . . . . 187 ILE H . 51378 1 1060 . 1 . 1 187 187 ILE HD11 H 1 0.78 0.05 . 1 . . . . . 187 ILE MD . 51378 1 1061 . 1 . 1 187 187 ILE HD12 H 1 0.78 0.05 . 1 . . . . . 187 ILE MD . 51378 1 1062 . 1 . 1 187 187 ILE HD13 H 1 0.78 0.05 . 1 . . . . . 187 ILE MD . 51378 1 1063 . 1 . 1 187 187 ILE C C 13 174.92 0.05 . 1 . . . . . 187 ILE C . 51378 1 1064 . 1 . 1 187 187 ILE CA C 13 60.98 0.05 . 1 . . . . . 187 ILE CA . 51378 1 1065 . 1 . 1 187 187 ILE CB C 13 38.19 0.05 . 1 . . . . . 187 ILE CB . 51378 1 1066 . 1 . 1 187 187 ILE CD1 C 13 14.07 0.05 . 1 . . . . . 187 ILE CD1 . 51378 1 1067 . 1 . 1 187 187 ILE N N 15 127.53 0.05 . 1 . . . . . 187 ILE N . 51378 1 1068 . 1 . 1 188 188 LEU H H 1 8.74 0.05 . 1 . . . . . 188 LEU H . 51378 1 1069 . 1 . 1 188 188 LEU HD21 H 1 0.55 0.05 . 1 . . . . . 188 LEU MD2 . 51378 1 1070 . 1 . 1 188 188 LEU HD22 H 1 0.55 0.05 . 1 . . . . . 188 LEU MD2 . 51378 1 1071 . 1 . 1 188 188 LEU HD23 H 1 0.55 0.05 . 1 . . . . . 188 LEU MD2 . 51378 1 1072 . 1 . 1 188 188 LEU C C 13 175.39 0.05 . 1 . . . . . 188 LEU C . 51378 1 1073 . 1 . 1 188 188 LEU CA C 13 53.49 0.05 . 1 . . . . . 188 LEU CA . 51378 1 1074 . 1 . 1 188 188 LEU CB C 13 41.47 0.05 . 1 . . . . . 188 LEU CB . 51378 1 1075 . 1 . 1 188 188 LEU CD2 C 13 26.14 0.05 . 1 . . . . . 188 LEU CD2 . 51378 1 1076 . 1 . 1 188 188 LEU N N 15 124.96 0.05 . 1 . . . . . 188 LEU N . 51378 1 1077 . 1 . 1 189 189 HIS H H 1 8.22 0.05 . 1 . . . . . 189 HIS H . 51378 1 1078 . 1 . 1 189 189 HIS C C 13 175.39 0.05 . 1 . . . . . 189 HIS C . 51378 1 1079 . 1 . 1 189 189 HIS CA C 13 55.06 0.05 . 1 . . . . . 189 HIS CA . 51378 1 1080 . 1 . 1 189 189 HIS CB C 13 27.35 0.05 . 1 . . . . . 189 HIS CB . 51378 1 1081 . 1 . 1 189 189 HIS N N 15 124.39 0.05 . 1 . . . . . 189 HIS N . 51378 1 1082 . 1 . 1 190 190 LEU H H 1 8.14 0.05 . 1 . . . . . 190 LEU H . 51378 1 1083 . 1 . 1 190 190 LEU HD21 H 1 0.55 0.05 . 1 . . . . . 190 LEU MD2 . 51378 1 1084 . 1 . 1 190 190 LEU HD22 H 1 0.55 0.05 . 1 . . . . . 190 LEU MD2 . 51378 1 1085 . 1 . 1 190 190 LEU HD23 H 1 0.55 0.05 . 1 . . . . . 190 LEU MD2 . 51378 1 1086 . 1 . 1 190 190 LEU C C 13 177.54 0.05 . 1 . . . . . 190 LEU C . 51378 1 1087 . 1 . 1 190 190 LEU CA C 13 55.4 0.05 . 1 . . . . . 190 LEU CA . 51378 1 1088 . 1 . 1 190 190 LEU CB C 13 40.96 0.05 . 1 . . . . . 190 LEU CB . 51378 1 1089 . 1 . 1 190 190 LEU CD2 C 13 22.86 0.05 . 1 . . . . . 190 LEU CD2 . 51378 1 1090 . 1 . 1 190 190 LEU N N 15 123.91 0.05 . 1 . . . . . 190 LEU N . 51378 1 1091 . 1 . 1 191 191 LYS H H 1 8.36 0.05 . 1 . . . . . 191 LYS H . 51378 1 1092 . 1 . 1 191 191 LYS C C 13 178.25 0.05 . 1 . . . . . 191 LYS C . 51378 1 1093 . 1 . 1 191 191 LYS CA C 13 56.53 0.05 . 1 . . . . . 191 LYS CA . 51378 1 1094 . 1 . 1 191 191 LYS CB C 13 33.16 0.05 . 1 . . . . . 191 LYS CB . 51378 1 1095 . 1 . 1 191 191 LYS N N 15 120.02 0.05 . 1 . . . . . 191 LYS N . 51378 1 1096 . 1 . 1 192 192 GLU H H 1 8.94 0.05 . 1 . . . . . 192 GLU H . 51378 1 1097 . 1 . 1 192 192 GLU C C 13 176.26 0.05 . 1 . . . . . 192 GLU C . 51378 1 1098 . 1 . 1 192 192 GLU CA C 13 59.13 0.05 . 1 . . . . . 192 GLU CA . 51378 1 1099 . 1 . 1 192 192 GLU CB C 13 28.86 0.05 . 1 . . . . . 192 GLU CB . 51378 1 1100 . 1 . 1 192 192 GLU N N 15 120.44 0.05 . 1 . . . . . 192 GLU N . 51378 1 1101 . 1 . 1 193 193 ASP H H 1 8.34 0.05 . 1 . . . . . 193 ASP H . 51378 1 1102 . 1 . 1 193 193 ASP C C 13 177.17 0.05 . 1 . . . . . 193 ASP C . 51378 1 1103 . 1 . 1 193 193 ASP CA C 13 52.96 0.05 . 1 . . . . . 193 ASP CA . 51378 1 1104 . 1 . 1 193 193 ASP CB C 13 38.93 0.05 . 1 . . . . . 193 ASP CB . 51378 1 1105 . 1 . 1 193 193 ASP N N 15 113.07 0.05 . 1 . . . . . 193 ASP N . 51378 1 1106 . 1 . 1 194 194 GLN H H 1 7.85 0.05 . 1 . . . . . 194 GLN H . 51378 1 1107 . 1 . 1 194 194 GLN C C 13 175.92 0.05 . 1 . . . . . 194 GLN C . 51378 1 1108 . 1 . 1 194 194 GLN CA C 13 53.49 0.05 . 1 . . . . . 194 GLN CA . 51378 1 1109 . 1 . 1 194 194 GLN CB C 13 26.95 0.05 . 1 . . . . . 194 GLN CB . 51378 1 1110 . 1 . 1 194 194 GLN N N 15 118.26 0.05 . 1 . . . . . 194 GLN N . 51378 1 1111 . 1 . 1 195 195 THR H H 1 7.35 0.05 . 1 . . . . . 195 THR H . 51378 1 1112 . 1 . 1 195 195 THR HG21 H 1 1.3 0.05 . 1 . . . . . 195 THR MG . 51378 1 1113 . 1 . 1 195 195 THR HG22 H 1 1.3 0.05 . 1 . . . . . 195 THR MG . 51378 1 1114 . 1 . 1 195 195 THR HG23 H 1 1.3 0.05 . 1 . . . . . 195 THR MG . 51378 1 1115 . 1 . 1 195 195 THR C C 13 177.22 0.05 . 1 . . . . . 195 THR C . 51378 1 1116 . 1 . 1 195 195 THR CA C 13 64.00 0.05 . 1 . . . . . 195 THR CA . 51378 1 1117 . 1 . 1 195 195 THR CB C 13 67.87 0.05 . 1 . . . . . 195 THR CB . 51378 1 1118 . 1 . 1 195 195 THR CG2 C 13 22.08 0.05 . 1 . . . . . 195 THR CG2 . 51378 1 1119 . 1 . 1 195 195 THR N N 15 106.43 0.05 . 1 . . . . . 195 THR N . 51378 1 1120 . 1 . 1 196 196 GLU H H 1 8.82 0.05 . 1 . . . . . 196 GLU H . 51378 1 1121 . 1 . 1 196 196 GLU C C 13 176.6 0.05 . 1 . . . . . 196 GLU C . 51378 1 1122 . 1 . 1 196 196 GLU CA C 13 58.25 0.05 . 1 . . . . . 196 GLU CA . 51378 1 1123 . 1 . 1 196 196 GLU CB C 13 27.84 0.05 . 1 . . . . . 196 GLU CB . 51378 1 1124 . 1 . 1 196 196 GLU N N 15 123.82 0.05 . 1 . . . . . 196 GLU N . 51378 1 1125 . 1 . 1 197 197 TYR H H 1 6.70 0.05 . 1 . . . . . 197 TYR H . 51378 1 1126 . 1 . 1 197 197 TYR C C 13 171.66 0.05 . 1 . . . . . 197 TYR C . 51378 1 1127 . 1 . 1 197 197 TYR CA C 13 59.3 0.05 . 1 . . . . . 197 TYR CA . 51378 1 1128 . 1 . 1 197 197 TYR CB C 13 36.45 0.05 . 1 . . . . . 197 TYR CB . 51378 1 1129 . 1 . 1 197 197 TYR N N 15 114.51 0.05 . 1 . . . . . 197 TYR N . 51378 1 1130 . 1 . 1 198 198 LEU H H 1 7.30 0.05 . 1 . . . . . 198 LEU H . 51378 1 1131 . 1 . 1 198 198 LEU HD21 H 1 0.67 0.05 . 1 . . . . . 198 LEU MD2 . 51378 1 1132 . 1 . 1 198 198 LEU HD22 H 1 0.67 0.05 . 1 . . . . . 198 LEU MD2 . 51378 1 1133 . 1 . 1 198 198 LEU HD23 H 1 0.67 0.05 . 1 . . . . . 198 LEU MD2 . 51378 1 1134 . 1 . 1 198 198 LEU C C 13 176.4 0.05 . 1 . . . . . 198 LEU C . 51378 1 1135 . 1 . 1 198 198 LEU CA C 13 52.98 0.05 . 1 . . . . . 198 LEU CA . 51378 1 1136 . 1 . 1 198 198 LEU CB C 13 41.29 0.05 . 1 . . . . . 198 LEU CB . 51378 1 1137 . 1 . 1 198 198 LEU CD2 C 13 24.53 0.05 . 1 . . . . . 198 LEU CD2 . 51378 1 1138 . 1 . 1 198 198 LEU N N 15 110.78 0.05 . 1 . . . . . 198 LEU N . 51378 1 1139 . 1 . 1 199 199 GLU H H 1 7.30 0.05 . 1 . . . . . 199 GLU H . 51378 1 1140 . 1 . 1 199 199 GLU C C 13 177.1 0.05 . 1 . . . . . 199 GLU C . 51378 1 1141 . 1 . 1 199 199 GLU CA C 13 54.58 0.05 . 1 . . . . . 199 GLU CA . 51378 1 1142 . 1 . 1 199 199 GLU CB C 13 29.13 0.05 . 1 . . . . . 199 GLU CB . 51378 1 1143 . 1 . 1 199 199 GLU N N 15 116.56 0.05 . 1 . . . . . 199 GLU N . 51378 1 1144 . 1 . 1 200 200 GLU H H 1 9.13 0.05 . 1 . . . . . 200 GLU H . 51378 1 1145 . 1 . 1 200 200 GLU C C 13 177.39 0.05 . 1 . . . . . 200 GLU C . 51378 1 1146 . 1 . 1 200 200 GLU CA C 13 60.04 0.05 . 1 . . . . . 200 GLU CA . 51378 1 1147 . 1 . 1 200 200 GLU CB C 13 28.86 0.05 . 1 . . . . . 200 GLU CB . 51378 1 1148 . 1 . 1 200 200 GLU N N 15 126.56 0.05 . 1 . . . . . 200 GLU N . 51378 1 1149 . 1 . 1 201 201 ARG H H 1 8.87 0.05 . 1 . . . . . 201 ARG H . 51378 1 1150 . 1 . 1 201 201 ARG C C 13 178.32 0.05 . 1 . . . . . 201 ARG C . 51378 1 1151 . 1 . 1 201 201 ARG CA C 13 59.09 0.05 . 1 . . . . . 201 ARG CA . 51378 1 1152 . 1 . 1 201 201 ARG CB C 13 28.78 0.05 . 1 . . . . . 201 ARG CB . 51378 1 1153 . 1 . 1 201 201 ARG N N 15 115.99 0.05 . 1 . . . . . 201 ARG N . 51378 1 1154 . 1 . 1 202 202 ARG H H 1 6.81 0.05 . 1 . . . . . 202 ARG H . 51378 1 1155 . 1 . 1 202 202 ARG C C 13 178.15 0.05 . 1 . . . . . 202 ARG C . 51378 1 1156 . 1 . 1 202 202 ARG CA C 13 56.63 0.05 . 1 . . . . . 202 ARG CA . 51378 1 1157 . 1 . 1 202 202 ARG CB C 13 29.44 0.05 . 1 . . . . . 202 ARG CB . 51378 1 1158 . 1 . 1 202 202 ARG N N 15 119.08 0.05 . 1 . . . . . 202 ARG N . 51378 1 1159 . 1 . 1 203 203 ILE H H 1 8.12 0.05 . 1 . . . . . 203 ILE H . 51378 1 1160 . 1 . 1 203 203 ILE HD11 H 1 0.85 0.05 . 1 . . . . . 203 ILE MD . 51378 1 1161 . 1 . 1 203 203 ILE HD12 H 1 0.85 0.05 . 1 . . . . . 203 ILE MD . 51378 1 1162 . 1 . 1 203 203 ILE HD13 H 1 0.85 0.05 . 1 . . . . . 203 ILE MD . 51378 1 1163 . 1 . 1 203 203 ILE C C 13 177.99 0.05 . 1 . . . . . 203 ILE C . 51378 1 1164 . 1 . 1 203 203 ILE CA C 13 65.08 0.05 . 1 . . . . . 203 ILE CA . 51378 1 1165 . 1 . 1 203 203 ILE CB C 13 37.09 0.05 . 1 . . . . . 203 ILE CB . 51378 1 1166 . 1 . 1 203 203 ILE CD1 C 13 13.43 0.05 . 1 . . . . . 203 ILE CD1 . 51378 1 1167 . 1 . 1 203 203 ILE N N 15 117.66 0.05 . 1 . . . . . 203 ILE N . 51378 1 1168 . 1 . 1 204 204 LYS H H 1 8.40 0.05 . 1 . . . . . 204 LYS H . 51378 1 1169 . 1 . 1 204 204 LYS C C 13 179.26 0.05 . 1 . . . . . 204 LYS C . 51378 1 1170 . 1 . 1 204 204 LYS CA C 13 60.06 0.05 . 1 . . . . . 204 LYS CA . 51378 1 1171 . 1 . 1 204 204 LYS CB C 13 31.41 0.05 . 1 . . . . . 204 LYS CB . 51378 1 1172 . 1 . 1 204 204 LYS N N 15 116.83 0.05 . 1 . . . . . 204 LYS N . 51378 1 1173 . 1 . 1 205 205 GLU H H 1 7.66 0.05 . 1 . . . . . 205 GLU H . 51378 1 1174 . 1 . 1 205 205 GLU C C 13 179.00 0.05 . 1 . . . . . 205 GLU C . 51378 1 1175 . 1 . 1 205 205 GLU CA C 13 58.72 0.05 . 1 . . . . . 205 GLU CA . 51378 1 1176 . 1 . 1 205 205 GLU CB C 13 28.64 0.05 . 1 . . . . . 205 GLU CB . 51378 1 1177 . 1 . 1 205 205 GLU N N 15 118.37 0.05 . 1 . . . . . 205 GLU N . 51378 1 1178 . 1 . 1 206 206 ILE H H 1 7.89 0.05 . 1 . . . . . 206 ILE H . 51378 1 1179 . 1 . 1 206 206 ILE HD11 H 1 1.04 0.05 . 1 . . . . . 206 ILE MD . 51378 1 1180 . 1 . 1 206 206 ILE HD12 H 1 1.04 0.05 . 1 . . . . . 206 ILE MD . 51378 1 1181 . 1 . 1 206 206 ILE HD13 H 1 1.04 0.05 . 1 . . . . . 206 ILE MD . 51378 1 1182 . 1 . 1 206 206 ILE C C 13 178.59 0.05 . 1 . . . . . 206 ILE C . 51378 1 1183 . 1 . 1 206 206 ILE CA C 13 65.04 0.05 . 1 . . . . . 206 ILE CA . 51378 1 1184 . 1 . 1 206 206 ILE CB C 13 37.53 0.05 . 1 . . . . . 206 ILE CB . 51378 1 1185 . 1 . 1 206 206 ILE CD1 C 13 15.25 0.05 . 1 . . . . . 206 ILE CD1 . 51378 1 1186 . 1 . 1 206 206 ILE N N 15 120.09 0.05 . 1 . . . . . 206 ILE N . 51378 1 1187 . 1 . 1 207 207 VAL H H 1 8.43 0.05 . 1 . . . . . 207 VAL H . 51378 1 1188 . 1 . 1 207 207 VAL HG21 H 1 0.9 0.05 . 1 . . . . . 207 VAL MG2 . 51378 1 1189 . 1 . 1 207 207 VAL HG22 H 1 0.9 0.05 . 1 . . . . . 207 VAL MG2 . 51378 1 1190 . 1 . 1 207 207 VAL HG23 H 1 0.9 0.05 . 1 . . . . . 207 VAL MG2 . 51378 1 1191 . 1 . 1 207 207 VAL C C 13 178.39 0.05 . 1 . . . . . 207 VAL C . 51378 1 1192 . 1 . 1 207 207 VAL CA C 13 66.37 0.05 . 1 . . . . . 207 VAL CA . 51378 1 1193 . 1 . 1 207 207 VAL CB C 13 31.12 0.05 . 1 . . . . . 207 VAL CB . 51378 1 1194 . 1 . 1 207 207 VAL CG2 C 13 23.17 0.05 . 1 . . . . . 207 VAL CG2 . 51378 1 1195 . 1 . 1 207 207 VAL N N 15 120.62 0.05 . 1 . . . . . 207 VAL N . 51378 1 1196 . 1 . 1 208 208 LYS H H 1 7.93 0.05 . 1 . . . . . 208 LYS H . 51378 1 1197 . 1 . 1 208 208 LYS C C 13 177.99 0.05 . 1 . . . . . 208 LYS C . 51378 1 1198 . 1 . 1 208 208 LYS CA C 13 58.5 0.05 . 1 . . . . . 208 LYS CA . 51378 1 1199 . 1 . 1 208 208 LYS CB C 13 31.27 0.05 . 1 . . . . . 208 LYS CB . 51378 1 1200 . 1 . 1 208 208 LYS N N 15 118.87 0.05 . 1 . . . . . 208 LYS N . 51378 1 1201 . 1 . 1 209 209 LYS H H 1 7.51 0.05 . 1 . . . . . 209 LYS H . 51378 1 1202 . 1 . 1 209 209 LYS C C 13 178.29 0.05 . 1 . . . . . 209 LYS C . 51378 1 1203 . 1 . 1 209 209 LYS CA C 13 58.31 0.05 . 1 . . . . . 209 LYS CA . 51378 1 1204 . 1 . 1 209 209 LYS CB C 13 32.44 0.05 . 1 . . . . . 209 LYS CB . 51378 1 1205 . 1 . 1 209 209 LYS N N 15 116.24 0.05 . 1 . . . . . 209 LYS N . 51378 1 1206 . 1 . 1 210 210 HIS H H 1 7.75 0.05 . 1 . . . . . 210 HIS H . 51378 1 1207 . 1 . 1 210 210 HIS C C 13 177.27 0.05 . 1 . . . . . 210 HIS C . 51378 1 1208 . 1 . 1 210 210 HIS CA C 13 56.89 0.05 . 1 . . . . . 210 HIS CA . 51378 1 1209 . 1 . 1 210 210 HIS CB C 13 32.59 0.05 . 1 . . . . . 210 HIS CB . 51378 1 1210 . 1 . 1 210 210 HIS N N 15 113.16 0.05 . 1 . . . . . 210 HIS N . 51378 1 1211 . 1 . 1 211 211 SER H H 1 8.13 0.05 . 1 . . . . . 211 SER H . 51378 1 1212 . 1 . 1 211 211 SER C C 13 175.46 0.05 . 1 . . . . . 211 SER C . 51378 1 1213 . 1 . 1 211 211 SER CA C 13 58.51 0.05 . 1 . . . . . 211 SER CA . 51378 1 1214 . 1 . 1 211 211 SER CB C 13 62.9 0.05 . 1 . . . . . 211 SER CB . 51378 1 1215 . 1 . 1 211 211 SER N N 15 114.93 0.05 . 1 . . . . . 211 SER N . 51378 1 1216 . 1 . 1 212 212 GLN H H 1 8.01 0.05 . 1 . . . . . 212 GLN H . 51378 1 1217 . 1 . 1 212 212 GLN C C 13 176.35 0.05 . 1 . . . . . 212 GLN C . 51378 1 1218 . 1 . 1 212 212 GLN CA C 13 57.46 0.05 . 1 . . . . . 212 GLN CA . 51378 1 1219 . 1 . 1 212 212 GLN CB C 13 27.60 0.05 . 1 . . . . . 212 GLN CB . 51378 1 1220 . 1 . 1 212 212 GLN N N 15 119.67 0.05 . 1 . . . . . 212 GLN N . 51378 1 1221 . 1 . 1 213 213 PHE H H 1 8.06 0.05 . 1 . . . . . 213 PHE H . 51378 1 1222 . 1 . 1 213 213 PHE C C 13 175.43 0.05 . 1 . . . . . 213 PHE C . 51378 1 1223 . 1 . 1 213 213 PHE CA C 13 56.43 0.05 . 1 . . . . . 213 PHE CA . 51378 1 1224 . 1 . 1 213 213 PHE CB C 13 37.47 0.05 . 1 . . . . . 213 PHE CB . 51378 1 1225 . 1 . 1 213 213 PHE N N 15 115.18 0.05 . 1 . . . . . 213 PHE N . 51378 1 1226 . 1 . 1 214 214 ILE H H 1 7.16 0.05 . 1 . . . . . 214 ILE H . 51378 1 1227 . 1 . 1 214 214 ILE HD11 H 1 0.89 0.05 . 1 . . . . . 214 ILE MD . 51378 1 1228 . 1 . 1 214 214 ILE HD12 H 1 0.89 0.05 . 1 . . . . . 214 ILE MD . 51378 1 1229 . 1 . 1 214 214 ILE HD13 H 1 0.89 0.05 . 1 . . . . . 214 ILE MD . 51378 1 1230 . 1 . 1 214 214 ILE C C 13 177.10 0.05 . 1 . . . . . 214 ILE C . 51378 1 1231 . 1 . 1 214 214 ILE CA C 13 58.90 0.05 . 1 . . . . . 214 ILE CA . 51378 1 1232 . 1 . 1 214 214 ILE CB C 13 35.92 0.05 . 1 . . . . . 214 ILE CB . 51378 1 1233 . 1 . 1 214 214 ILE CD1 C 13 10.27 0.05 . 1 . . . . . 214 ILE CD1 . 51378 1 1234 . 1 . 1 214 214 ILE N N 15 121.29 0.05 . 1 . . . . . 214 ILE N . 51378 1 1235 . 1 . 1 215 215 GLY H H 1 9.1 0.05 . 1 . . . . . 215 GLY H . 51378 1 1236 . 1 . 1 215 215 GLY C C 13 173.08 0.05 . 1 . . . . . 215 GLY C . 51378 1 1237 . 1 . 1 215 215 GLY CA C 13 45.40 0.05 . 1 . . . . . 215 GLY CA . 51378 1 1238 . 1 . 1 215 215 GLY N N 15 114.86 0.05 . 1 . . . . . 215 GLY N . 51378 1 1239 . 1 . 1 216 216 TYR H H 1 6.72 0.05 . 1 . . . . . 216 TYR H . 51378 1 1240 . 1 . 1 216 216 TYR C C 13 172.01 0.05 . 1 . . . . . 216 TYR C . 51378 1 1241 . 1 . 1 216 216 TYR CA C 13 55.65 0.05 . 1 . . . . . 216 TYR CA . 51378 1 1242 . 1 . 1 216 216 TYR CB C 13 39.96 0.05 . 1 . . . . . 216 TYR CB . 51378 1 1243 . 1 . 1 216 216 TYR N N 15 117.6 0.05 . 1 . . . . . 216 TYR N . 51378 1 1244 . 1 . 1 217 217 PRO C C 13 175.41 0.05 . 1 . . . . . 217 PRO C . 51378 1 1245 . 1 . 1 217 217 PRO CB C 13 31.35 0.05 . 1 . . . . . 217 PRO CB . 51378 1 1246 . 1 . 1 218 218 ILE H H 1 7.99 0.05 . 1 . . . . . 218 ILE H . 51378 1 1247 . 1 . 1 218 218 ILE HD11 H 1 0.91 0.05 . 1 . . . . . 218 ILE MD . 51378 1 1248 . 1 . 1 218 218 ILE HD12 H 1 0.91 0.05 . 1 . . . . . 218 ILE MD . 51378 1 1249 . 1 . 1 218 218 ILE HD13 H 1 0.91 0.05 . 1 . . . . . 218 ILE MD . 51378 1 1250 . 1 . 1 218 218 ILE C C 13 176.39 0.05 . 1 . . . . . 218 ILE C . 51378 1 1251 . 1 . 1 218 218 ILE CA C 13 59.64 0.05 . 1 . . . . . 218 ILE CA . 51378 1 1252 . 1 . 1 218 218 ILE CB C 13 39.08 0.05 . 1 . . . . . 218 ILE CB . 51378 1 1253 . 1 . 1 218 218 ILE CD1 C 13 14.78 0.05 . 1 . . . . . 218 ILE CD1 . 51378 1 1254 . 1 . 1 218 218 ILE N N 15 123.25 0.05 . 1 . . . . . 218 ILE N . 51378 1 1255 . 1 . 1 219 219 THR H H 1 8.77 0.05 . 1 . . . . . 219 THR H . 51378 1 1256 . 1 . 1 219 219 THR HG21 H 1 0.96 0.05 . 1 . . . . . 219 THR MG . 51378 1 1257 . 1 . 1 219 219 THR HG22 H 1 0.96 0.05 . 1 . . . . . 219 THR MG . 51378 1 1258 . 1 . 1 219 219 THR HG23 H 1 0.96 0.05 . 1 . . . . . 219 THR MG . 51378 1 1259 . 1 . 1 219 219 THR C C 13 172.54 0.05 . 1 . . . . . 219 THR C . 51378 1 1260 . 1 . 1 219 219 THR CA C 13 60.65 0.05 . 1 . . . . . 219 THR CA . 51378 1 1261 . 1 . 1 219 219 THR CB C 13 69.95 0.05 . 1 . . . . . 219 THR CB . 51378 1 1262 . 1 . 1 219 219 THR CG2 C 13 21.75 0.05 . 1 . . . . . 219 THR CG2 . 51378 1 1263 . 1 . 1 219 219 THR N N 15 122.32 0.05 . 1 . . . . . 219 THR N . 51378 1 1264 . 1 . 1 220 220 LEU H H 1 8.63 0.05 . 1 . . . . . 220 LEU H . 51378 1 1265 . 1 . 1 220 220 LEU HD21 H 1 0.88 0.05 . 1 . . . . . 220 LEU MD2 . 51378 1 1266 . 1 . 1 220 220 LEU HD22 H 1 0.88 0.05 . 1 . . . . . 220 LEU MD2 . 51378 1 1267 . 1 . 1 220 220 LEU HD23 H 1 0.88 0.05 . 1 . . . . . 220 LEU MD2 . 51378 1 1268 . 1 . 1 220 220 LEU C C 13 175.63 0.05 . 1 . . . . . 220 LEU C . 51378 1 1269 . 1 . 1 220 220 LEU CA C 13 53.53 0.05 . 1 . . . . . 220 LEU CA . 51378 1 1270 . 1 . 1 220 220 LEU CB C 13 42.78 0.05 . 1 . . . . . 220 LEU CB . 51378 1 1271 . 1 . 1 220 220 LEU CD2 C 13 26.61 0.05 . 1 . . . . . 220 LEU CD2 . 51378 1 1272 . 1 . 1 220 220 LEU N N 15 127.28 0.05 . 1 . . . . . 220 LEU N . 51378 1 1273 . 1 . 1 221 221 PHE H H 1 8.76 0.05 . 1 . . . . . 221 PHE H . 51378 1 1274 . 1 . 1 221 221 PHE C C 13 173.93 0.05 . 1 . . . . . 221 PHE C . 51378 1 1275 . 1 . 1 221 221 PHE CA C 13 56.97 0.05 . 1 . . . . . 221 PHE CA . 51378 1 1276 . 1 . 1 221 221 PHE CB C 13 39.12 0.05 . 1 . . . . . 221 PHE CB . 51378 1 1277 . 1 . 1 221 221 PHE N N 15 126.76 0.05 . 1 . . . . . 221 PHE N . 51378 1 1278 . 1 . 1 222 222 VAL H H 1 7.87 0.05 . 1 . . . . . 222 VAL H . 51378 1 1279 . 1 . 1 222 222 VAL HG21 H 1 0.88 0.05 . 1 . . . . . 222 VAL MG2 . 51378 1 1280 . 1 . 1 222 222 VAL HG22 H 1 0.88 0.05 . 1 . . . . . 222 VAL MG2 . 51378 1 1281 . 1 . 1 222 222 VAL HG23 H 1 0.88 0.05 . 1 . . . . . 222 VAL MG2 . 51378 1 1282 . 1 . 1 222 222 VAL C C 13 175.6 0.05 . 1 . . . . . 222 VAL C . 51378 1 1283 . 1 . 1 222 222 VAL CA C 13 60.53 0.05 . 1 . . . . . 222 VAL CA . 51378 1 1284 . 1 . 1 222 222 VAL CB C 13 32.91 0.05 . 1 . . . . . 222 VAL CB . 51378 1 1285 . 1 . 1 222 222 VAL CG2 C 13 20.04 0.05 . 1 . . . . . 222 VAL CG2 . 51378 1 1286 . 1 . 1 222 222 VAL N N 15 121.06 0.05 . 1 . . . . . 222 VAL N . 51378 1 1287 . 1 . 1 223 223 GLU H H 1 8.47 0.05 . 1 . . . . . 223 GLU H . 51378 1 1288 . 1 . 1 223 223 GLU C C 13 176.28 0.05 . 1 . . . . . 223 GLU C . 51378 1 1289 . 1 . 1 223 223 GLU CA C 13 56.32 0.05 . 1 . . . . . 223 GLU CA . 51378 1 1290 . 1 . 1 223 223 GLU CB C 13 29.65 0.05 . 1 . . . . . 223 GLU CB . 51378 1 1291 . 1 . 1 223 223 GLU N N 15 125.37 0.05 . 1 . . . . . 223 GLU N . 51378 1 1292 . 1 . 1 224 224 LYS H H 1 8.38 0.05 . 1 . . . . . 224 LYS H . 51378 1 1293 . 1 . 1 224 224 LYS C C 13 176.39 0.05 . 1 . . . . . 224 LYS C . 51378 1 1294 . 1 . 1 224 224 LYS CA C 13 55.83 0.05 . 1 . . . . . 224 LYS CA . 51378 1 1295 . 1 . 1 224 224 LYS CB C 13 32.33 0.05 . 1 . . . . . 224 LYS CB . 51378 1 1296 . 1 . 1 224 224 LYS N N 15 123.19 0.05 . 1 . . . . . 224 LYS N . 51378 1 1297 . 1 . 1 230 230 VAL H H 1 8.08 0.05 . 1 . . . . . 230 VAL H . 51378 1 1298 . 1 . 1 230 230 VAL HG21 H 1 0.94 0.05 . 1 . . . . . 230 VAL MG2 . 51378 1 1299 . 1 . 1 230 230 VAL HG22 H 1 0.94 0.05 . 1 . . . . . 230 VAL MG2 . 51378 1 1300 . 1 . 1 230 230 VAL HG23 H 1 0.94 0.05 . 1 . . . . . 230 VAL MG2 . 51378 1 1301 . 1 . 1 230 230 VAL C C 13 175.99 0.05 . 1 . . . . . 230 VAL C . 51378 1 1302 . 1 . 1 230 230 VAL CA C 13 61.58 0.05 . 1 . . . . . 230 VAL CA . 51378 1 1303 . 1 . 1 230 230 VAL CB C 13 32.26 0.05 . 1 . . . . . 230 VAL CB . 51378 1 1304 . 1 . 1 230 230 VAL CG2 C 13 20.23 0.05 . 1 . . . . . 230 VAL CG2 . 51378 1 1305 . 1 . 1 230 230 VAL N N 15 120.52 0.05 . 1 . . . . . 230 VAL N . 51378 1 1306 . 1 . 1 231 231 SER H H 1 8.37 0.05 . 1 . . . . . 231 SER H . 51378 1 1307 . 1 . 1 231 231 SER CA C 13 57.57 0.05 . 1 . . . . . 231 SER CA . 51378 1 1308 . 1 . 1 231 231 SER N N 15 119.39 0.05 . 1 . . . . . 231 SER N . 51378 1 1309 . 1 . 1 232 232 ASP H H 1 8.37 0.05 . 1 . . . . . 232 ASP H . 51378 1 1310 . 1 . 1 232 232 ASP CA C 13 54.25 0.05 . 1 . . . . . 232 ASP CA . 51378 1 1311 . 1 . 1 232 232 ASP CB C 13 40.64 0.05 . 1 . . . . . 232 ASP CB . 51378 1 1312 . 1 . 1 232 232 ASP N N 15 122.74 0.05 . 1 . . . . . 232 ASP N . 51378 1 1313 . 1 . 1 233 233 ASP H H 1 8.24 0.05 . 1 . . . . . 233 ASP H . 51378 1 1314 . 1 . 1 233 233 ASP C C 13 176.21 0.05 . 1 . . . . . 233 ASP C . 51378 1 1315 . 1 . 1 233 233 ASP CA C 13 54.22 0.05 . 1 . . . . . 233 ASP CA . 51378 1 1316 . 1 . 1 233 233 ASP N N 15 120.06 0.05 . 1 . . . . . 233 ASP N . 51378 1 1317 . 1 . 1 234 234 GLU H H 1 8.18 0.05 . 1 . . . . . 234 GLU H . 51378 1 1318 . 1 . 1 234 234 GLU CA C 13 56.01 0.05 . 1 . . . . . 234 GLU CA . 51378 1 1319 . 1 . 1 234 234 GLU CB C 13 29.55 0.05 . 1 . . . . . 234 GLU CB . 51378 1 1320 . 1 . 1 234 234 GLU N N 15 120.55 0.05 . 1 . . . . . 234 GLU N . 51378 1 1321 . 1 . 1 235 235 ALA H H 1 8.1 0.05 . 1 . . . . . 235 ALA H . 51378 1 1322 . 1 . 1 235 235 ALA HB1 H 1 1.41 0.05 . 1 . . . . . 235 ALA MB . 51378 1 1323 . 1 . 1 235 235 ALA HB2 H 1 1.41 0.05 . 1 . . . . . 235 ALA MB . 51378 1 1324 . 1 . 1 235 235 ALA HB3 H 1 1.41 0.05 . 1 . . . . . 235 ALA MB . 51378 1 1325 . 1 . 1 235 235 ALA C C 13 176.75 0.05 . 1 . . . . . 235 ALA C . 51378 1 1326 . 1 . 1 235 235 ALA CA C 13 52.03 0.05 . 1 . . . . . 235 ALA CA . 51378 1 1327 . 1 . 1 235 235 ALA CB C 13 19.44 0.05 . 1 . . . . . 235 ALA CB . 51378 1 1328 . 1 . 1 235 235 ALA N N 15 125.09 0.05 . 1 . . . . . 235 ALA N . 51378 1 1329 . 1 . 1 236 236 GLU H H 1 7.88 0.05 . 1 . . . . . 236 GLU H . 51378 1 1330 . 1 . 1 236 236 GLU C C 13 181.25 0.05 . 1 . . . . . 236 GLU C . 51378 1 1331 . 1 . 1 236 236 GLU CA C 13 57.62 0.05 . 1 . . . . . 236 GLU CA . 51378 1 1332 . 1 . 1 236 236 GLU CB C 13 30.41 0.05 . 1 . . . . . 236 GLU CB . 51378 1 1333 . 1 . 1 236 236 GLU N N 15 125.25 0.05 . 1 . . . . . 236 GLU N . 51378 1 stop_ save_