data_6602 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6602 _Entry.Title ; 1H, 13C, and 15N Chemical Shift Assignments for the GAF A Domain of Phosphodiesterase 5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-04-20 _Entry.Accession_date 2005-04-20 _Entry.Last_release_date 2005-10-27 _Entry.Original_release_date 2005-10-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 Monica Sekharan . R. . 6602 2 Ponni Rajagopal . . . 6602 3 Rachel Klevit . E. . 6602 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6602 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 363 6602 '15N chemical shifts' 117 6602 '1H chemical shifts' 117 6602 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2005-10-27 2005-04-20 original author . 6602 stop_ save_ ############### # Citations # ############### save_Citation_1 _Citation.Sf_category citations _Citation.Sf_framecode Citation_1 _Citation.Entry_ID 6602 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16222566 _Citation.Full_citation . _Citation.Title ; Backbone 1H, 13C, and 15N Resonance Assignment of the 46 kDa Dimeric GAF A Domain of Phosphodiesterase 5 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 33 _Citation.Journal_issue 1 _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 75 _Citation.Page_last 75 _Citation.Year 2005 _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.Entry_ID _Citation_author.Citation_ID 1 Monica Sekharan . R. . 6602 1 2 Ponni Rajagopal . . . 6602 1 3 Rachel Klevit . E. . 6602 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'GAF domain' 6602 1 NMR 6602 1 PDE 6602 1 PDE5 6602 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6602 _Assembly.ID 1 _Assembly.Name 'cGMP-bound PDE5 GAF A domain' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'PDE5 GAF A domain' 1 $PDE5_GAF_A_domain . . yes native no no . . . 6602 1 2 cGMP 1 $35G . . no native no no . . . 6602 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PDE5_GAF_A_domain _Entity.Sf_category entity _Entity.Sf_framecode PDE5_GAF_A_domain _Entity.Entry_ID 6602 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name '5 GAF A' _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 ; PLTPPRFDSDEVDQCSRLLE LVKDISSHLDVTALCHKIFL HIHGLISADRYSLFLVCEDS SKDKFLISRLFDVAEGSTLE EASNNCIRLEWNKGIVGHVA AFGEPLNIKDAYEDPRFNAE VDQITGYKTQSILCMPIKNH REEVVGVAQAINKKSGNGGT FTEKDEKDFAAYLAFCGIVL HNAQLYETSLLENKRNLEHH HHHH ; _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 204 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _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 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15734 . mPDE5_GAFA . . . . . 86.27 176 98.30 98.86 1.81e-123 . . . . 6602 1 2 no PDB 2K31 . "Solution Structure Of Cgmp-Binding Gaf Domain Of Phosphodiesterase 5" . . . . . 86.27 176 98.30 98.86 1.81e-123 . . . . 6602 1 3 no DBJ BAA84659 . "cGMP-binding cGMP specific phosphodiesterase [Rattus norvegicus]" . . . . . 55.39 237 97.35 98.23 1.99e-71 . . . . 6602 1 4 no DBJ BAA84660 . "cGMP-binding cGMP specific phosphodiesterase [Rattus norvegicus]" . . . . . 70.10 235 97.90 98.60 3.44e-96 . . . . 6602 1 5 no DBJ BAC27332 . "unnamed protein product [Mus musculus]" . . . . . 81.86 287 99.40 99.40 3.85e-116 . . . . 6602 1 6 no GB AAP31235 . "phosphodiesterase isozyme 5 [Homo sapiens]" . . . . . 85.29 255 97.13 97.70 2.56e-119 . . . . 6602 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 125 PRO . 6602 1 2 126 LEU . 6602 1 3 127 THR . 6602 1 4 128 PRO . 6602 1 5 129 PRO . 6602 1 6 130 ARG . 6602 1 7 131 PHE . 6602 1 8 132 ASP . 6602 1 9 133 SER . 6602 1 10 134 ASP . 6602 1 11 135 GLU . 6602 1 12 136 VAL . 6602 1 13 137 ASP . 6602 1 14 138 GLN . 6602 1 15 139 CYS . 6602 1 16 140 SER . 6602 1 17 141 ARG . 6602 1 18 142 LEU . 6602 1 19 143 LEU . 6602 1 20 144 GLU . 6602 1 21 145 LEU . 6602 1 22 146 VAL . 6602 1 23 147 LYS . 6602 1 24 148 ASP . 6602 1 25 149 ILE . 6602 1 26 150 SER . 6602 1 27 151 SER . 6602 1 28 152 HIS . 6602 1 29 153 LEU . 6602 1 30 154 ASP . 6602 1 31 155 VAL . 6602 1 32 156 THR . 6602 1 33 157 ALA . 6602 1 34 158 LEU . 6602 1 35 159 CYS . 6602 1 36 160 HIS . 6602 1 37 161 LYS . 6602 1 38 162 ILE . 6602 1 39 163 PHE . 6602 1 40 164 LEU . 6602 1 41 165 HIS . 6602 1 42 166 ILE . 6602 1 43 167 HIS . 6602 1 44 168 GLY . 6602 1 45 169 LEU . 6602 1 46 170 ILE . 6602 1 47 171 SER . 6602 1 48 172 ALA . 6602 1 49 173 ASP . 6602 1 50 174 ARG . 6602 1 51 175 TYR . 6602 1 52 176 SER . 6602 1 53 177 LEU . 6602 1 54 178 PHE . 6602 1 55 179 LEU . 6602 1 56 180 VAL . 6602 1 57 181 CYS . 6602 1 58 182 GLU . 6602 1 59 183 ASP . 6602 1 60 184 SER . 6602 1 61 185 SER . 6602 1 62 186 LYS . 6602 1 63 187 ASP . 6602 1 64 188 LYS . 6602 1 65 189 PHE . 6602 1 66 190 LEU . 6602 1 67 191 ILE . 6602 1 68 192 SER . 6602 1 69 193 ARG . 6602 1 70 194 LEU . 6602 1 71 195 PHE . 6602 1 72 196 ASP . 6602 1 73 197 VAL . 6602 1 74 198 ALA . 6602 1 75 199 GLU . 6602 1 76 200 GLY . 6602 1 77 201 SER . 6602 1 78 202 THR . 6602 1 79 203 LEU . 6602 1 80 204 GLU . 6602 1 81 205 GLU . 6602 1 82 206 ALA . 6602 1 83 207 SER . 6602 1 84 208 ASN . 6602 1 85 209 ASN . 6602 1 86 210 CYS . 6602 1 87 211 ILE . 6602 1 88 212 ARG . 6602 1 89 213 LEU . 6602 1 90 214 GLU . 6602 1 91 215 TRP . 6602 1 92 216 ASN . 6602 1 93 217 LYS . 6602 1 94 218 GLY . 6602 1 95 219 ILE . 6602 1 96 220 VAL . 6602 1 97 221 GLY . 6602 1 98 222 HIS . 6602 1 99 223 VAL . 6602 1 100 224 ALA . 6602 1 101 225 ALA . 6602 1 102 226 PHE . 6602 1 103 227 GLY . 6602 1 104 228 GLU . 6602 1 105 229 PRO . 6602 1 106 230 LEU . 6602 1 107 231 ASN . 6602 1 108 232 ILE . 6602 1 109 233 LYS . 6602 1 110 234 ASP . 6602 1 111 235 ALA . 6602 1 112 236 TYR . 6602 1 113 237 GLU . 6602 1 114 238 ASP . 6602 1 115 239 PRO . 6602 1 116 240 ARG . 6602 1 117 241 PHE . 6602 1 118 242 ASN . 6602 1 119 243 ALA . 6602 1 120 244 GLU . 6602 1 121 245 VAL . 6602 1 122 246 ASP . 6602 1 123 247 GLN . 6602 1 124 248 ILE . 6602 1 125 249 THR . 6602 1 126 250 GLY . 6602 1 127 251 TYR . 6602 1 128 252 LYS . 6602 1 129 253 THR . 6602 1 130 254 GLN . 6602 1 131 255 SER . 6602 1 132 256 ILE . 6602 1 133 257 LEU . 6602 1 134 258 CYS . 6602 1 135 259 MET . 6602 1 136 260 PRO . 6602 1 137 261 ILE . 6602 1 138 262 LYS . 6602 1 139 263 ASN . 6602 1 140 264 HIS . 6602 1 141 265 ARG . 6602 1 142 266 GLU . 6602 1 143 267 GLU . 6602 1 144 268 VAL . 6602 1 145 269 VAL . 6602 1 146 270 GLY . 6602 1 147 271 VAL . 6602 1 148 272 ALA . 6602 1 149 273 GLN . 6602 1 150 274 ALA . 6602 1 151 275 ILE . 6602 1 152 276 ASN . 6602 1 153 277 LYS . 6602 1 154 278 LYS . 6602 1 155 279 SER . 6602 1 156 280 GLY . 6602 1 157 281 ASN . 6602 1 158 282 GLY . 6602 1 159 283 GLY . 6602 1 160 284 THR . 6602 1 161 285 PHE . 6602 1 162 286 THR . 6602 1 163 287 GLU . 6602 1 164 288 LYS . 6602 1 165 289 ASP . 6602 1 166 290 GLU . 6602 1 167 291 LYS . 6602 1 168 292 ASP . 6602 1 169 293 PHE . 6602 1 170 294 ALA . 6602 1 171 295 ALA . 6602 1 172 296 TYR . 6602 1 173 297 LEU . 6602 1 174 298 ALA . 6602 1 175 299 PHE . 6602 1 176 300 CYS . 6602 1 177 301 GLY . 6602 1 178 302 ILE . 6602 1 179 303 VAL . 6602 1 180 304 LEU . 6602 1 181 305 HIS . 6602 1 182 306 ASN . 6602 1 183 307 ALA . 6602 1 184 308 GLN . 6602 1 185 309 LEU . 6602 1 186 310 TYR . 6602 1 187 311 GLU . 6602 1 188 312 THR . 6602 1 189 313 SER . 6602 1 190 314 LEU . 6602 1 191 315 LEU . 6602 1 192 316 GLU . 6602 1 193 317 ASN . 6602 1 194 318 LYS . 6602 1 195 319 ARG . 6602 1 196 320 ASN . 6602 1 197 321 LEU . 6602 1 198 322 GLU . 6602 1 199 323 HIS . 6602 1 200 324 HIS . 6602 1 201 325 HIS . 6602 1 202 326 HIS . 6602 1 203 327 HIS . 6602 1 204 328 HIS . 6602 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 . PRO 1 1 6602 1 . LEU 2 2 6602 1 . THR 3 3 6602 1 . PRO 4 4 6602 1 . PRO 5 5 6602 1 . ARG 6 6 6602 1 . PHE 7 7 6602 1 . ASP 8 8 6602 1 . SER 9 9 6602 1 . ASP 10 10 6602 1 . GLU 11 11 6602 1 . VAL 12 12 6602 1 . ASP 13 13 6602 1 . GLN 14 14 6602 1 . CYS 15 15 6602 1 . SER 16 16 6602 1 . ARG 17 17 6602 1 . LEU 18 18 6602 1 . LEU 19 19 6602 1 . GLU 20 20 6602 1 . LEU 21 21 6602 1 . VAL 22 22 6602 1 . LYS 23 23 6602 1 . ASP 24 24 6602 1 . ILE 25 25 6602 1 . SER 26 26 6602 1 . SER 27 27 6602 1 . HIS 28 28 6602 1 . LEU 29 29 6602 1 . ASP 30 30 6602 1 . VAL 31 31 6602 1 . THR 32 32 6602 1 . ALA 33 33 6602 1 . LEU 34 34 6602 1 . CYS 35 35 6602 1 . HIS 36 36 6602 1 . LYS 37 37 6602 1 . ILE 38 38 6602 1 . PHE 39 39 6602 1 . LEU 40 40 6602 1 . HIS 41 41 6602 1 . ILE 42 42 6602 1 . HIS 43 43 6602 1 . GLY 44 44 6602 1 . LEU 45 45 6602 1 . ILE 46 46 6602 1 . SER 47 47 6602 1 . ALA 48 48 6602 1 . ASP 49 49 6602 1 . ARG 50 50 6602 1 . TYR 51 51 6602 1 . SER 52 52 6602 1 . LEU 53 53 6602 1 . PHE 54 54 6602 1 . LEU 55 55 6602 1 . VAL 56 56 6602 1 . CYS 57 57 6602 1 . GLU 58 58 6602 1 . ASP 59 59 6602 1 . SER 60 60 6602 1 . SER 61 61 6602 1 . LYS 62 62 6602 1 . ASP 63 63 6602 1 . LYS 64 64 6602 1 . PHE 65 65 6602 1 . LEU 66 66 6602 1 . ILE 67 67 6602 1 . SER 68 68 6602 1 . ARG 69 69 6602 1 . LEU 70 70 6602 1 . PHE 71 71 6602 1 . ASP 72 72 6602 1 . VAL 73 73 6602 1 . ALA 74 74 6602 1 . GLU 75 75 6602 1 . GLY 76 76 6602 1 . SER 77 77 6602 1 . THR 78 78 6602 1 . LEU 79 79 6602 1 . GLU 80 80 6602 1 . GLU 81 81 6602 1 . ALA 82 82 6602 1 . SER 83 83 6602 1 . ASN 84 84 6602 1 . ASN 85 85 6602 1 . CYS 86 86 6602 1 . ILE 87 87 6602 1 . ARG 88 88 6602 1 . LEU 89 89 6602 1 . GLU 90 90 6602 1 . TRP 91 91 6602 1 . ASN 92 92 6602 1 . LYS 93 93 6602 1 . GLY 94 94 6602 1 . ILE 95 95 6602 1 . VAL 96 96 6602 1 . GLY 97 97 6602 1 . HIS 98 98 6602 1 . VAL 99 99 6602 1 . ALA 100 100 6602 1 . ALA 101 101 6602 1 . PHE 102 102 6602 1 . GLY 103 103 6602 1 . GLU 104 104 6602 1 . PRO 105 105 6602 1 . LEU 106 106 6602 1 . ASN 107 107 6602 1 . ILE 108 108 6602 1 . LYS 109 109 6602 1 . ASP 110 110 6602 1 . ALA 111 111 6602 1 . TYR 112 112 6602 1 . GLU 113 113 6602 1 . ASP 114 114 6602 1 . PRO 115 115 6602 1 . ARG 116 116 6602 1 . PHE 117 117 6602 1 . ASN 118 118 6602 1 . ALA 119 119 6602 1 . GLU 120 120 6602 1 . VAL 121 121 6602 1 . ASP 122 122 6602 1 . GLN 123 123 6602 1 . ILE 124 124 6602 1 . THR 125 125 6602 1 . GLY 126 126 6602 1 . TYR 127 127 6602 1 . LYS 128 128 6602 1 . THR 129 129 6602 1 . GLN 130 130 6602 1 . SER 131 131 6602 1 . ILE 132 132 6602 1 . LEU 133 133 6602 1 . CYS 134 134 6602 1 . MET 135 135 6602 1 . PRO 136 136 6602 1 . ILE 137 137 6602 1 . LYS 138 138 6602 1 . ASN 139 139 6602 1 . HIS 140 140 6602 1 . ARG 141 141 6602 1 . GLU 142 142 6602 1 . GLU 143 143 6602 1 . VAL 144 144 6602 1 . VAL 145 145 6602 1 . GLY 146 146 6602 1 . VAL 147 147 6602 1 . ALA 148 148 6602 1 . GLN 149 149 6602 1 . ALA 150 150 6602 1 . ILE 151 151 6602 1 . ASN 152 152 6602 1 . LYS 153 153 6602 1 . LYS 154 154 6602 1 . SER 155 155 6602 1 . GLY 156 156 6602 1 . ASN 157 157 6602 1 . GLY 158 158 6602 1 . GLY 159 159 6602 1 . THR 160 160 6602 1 . PHE 161 161 6602 1 . THR 162 162 6602 1 . GLU 163 163 6602 1 . LYS 164 164 6602 1 . ASP 165 165 6602 1 . GLU 166 166 6602 1 . LYS 167 167 6602 1 . ASP 168 168 6602 1 . PHE 169 169 6602 1 . ALA 170 170 6602 1 . ALA 171 171 6602 1 . TYR 172 172 6602 1 . LEU 173 173 6602 1 . ALA 174 174 6602 1 . PHE 175 175 6602 1 . CYS 176 176 6602 1 . GLY 177 177 6602 1 . ILE 178 178 6602 1 . VAL 179 179 6602 1 . LEU 180 180 6602 1 . HIS 181 181 6602 1 . ASN 182 182 6602 1 . ALA 183 183 6602 1 . GLN 184 184 6602 1 . LEU 185 185 6602 1 . TYR 186 186 6602 1 . GLU 187 187 6602 1 . THR 188 188 6602 1 . SER 189 189 6602 1 . LEU 190 190 6602 1 . LEU 191 191 6602 1 . GLU 192 192 6602 1 . ASN 193 193 6602 1 . LYS 194 194 6602 1 . ARG 195 195 6602 1 . ASN 196 196 6602 1 . LEU 197 197 6602 1 . GLU 198 198 6602 1 . HIS 199 199 6602 1 . HIS 200 200 6602 1 . HIS 201 201 6602 1 . HIS 202 202 6602 1 . HIS 203 203 6602 1 . HIS 204 204 6602 1 stop_ save_ save_35G _Entity.Sf_category entity _Entity.Sf_framecode 35G _Entity.Entry_ID 6602 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 35G _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID 35G _Entity.Nonpolymer_comp_label $chem_comp_35G _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _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 . _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 . 35G . 6602 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6602 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $PDE5_GAF_A_domain . 10090 organsim . 'Mus musculus' 'House Mouse' . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 6602 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 6602 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $PDE5_GAF_A_domain . 'recombinant technology' . Bacteria . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 6602 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_35G _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_35G _Chem_comp.Entry_ID 6602 _Chem_comp.ID 35G _Chem_comp.Provenance . _Chem_comp.Name GUANOSINE-3',5'-MONOPHOSPHATE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code 35G _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 35G _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _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 yes _Chem_comp.Formula 'C10 H12 N5 O7 P' _Chem_comp.Formula_weight 345.205 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BHN _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 8 10:05:56 2011 ; _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 c1nc2c(n1C3C(C4C(O3)COP(=O)(O4)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.7.0 6602 35G c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=O)(O4)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 6602 35G InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1 InChI InChI 1.03 6602 35G NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]4[C@H]3O SMILES_CANONICAL CACTVS 3.370 6602 35G NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O SMILES CACTVS 3.370 6602 35G O=C4NC(=Nc1c4ncn1C3OC2COP(=O)(OC2C3O)O)N SMILES ACDLabs 12.01 6602 35G ZOOGRGPOEVQQDX-UUOKFMHZSA-N InChIKey InChI 1.03 6602 35G 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 2-amino-9-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one 'SYSTEMATIC NAME' ACDLabs 12.01 6602 35G 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 P . P . . P . . N 0 . . . . no no . . . . 30.777 . 22.801 . 76.747 . -4.491 -0.237 0.406 1 . 6602 35G O1P . O1P . . O . . N 0 . . . . no no . . . . 32.161 . 22.401 . 76.907 . -5.476 -1.319 0.182 2 . 6602 35G O2P . O2P . . O . . N 0 . . . . no no . . . . 30.478 . 22.783 . 75.272 . -4.928 0.649 1.677 3 . 6602 35G O5' . O5' . . O . . N 0 . . . . no no . . . . 30.535 . 24.150 . 77.347 . -4.388 0.700 -0.915 4 . 6602 35G C5' . C5' . . C . . N 0 . . . . no no . . . . 30.588 . 24.320 . 78.763 . -3.169 1.428 -1.199 5 . 6602 35G C4' . C4' . . C . . R 0 . . . . no no . . . . 30.195 . 22.983 . 79.370 . -2.031 0.432 -1.090 6 . 6602 35G O4' . O4' . . O . . N 0 . . . . no no . . . . 29.324 . 23.057 . 80.532 . -0.727 0.917 -1.400 7 . 6602 35G C3' . C3' . . C . . S 0 . . . . no no . . . . 29.317 . 22.182 . 78.419 . -1.892 -0.019 0.389 8 . 6602 35G O3' . O3' . . O . . N 0 . . . . no no . . . . 30.127 . 21.653 . 77.415 . -3.009 -0.874 0.653 9 . 6602 35G C2' . C2' . . C . . R 0 . . . . no no . . . . 28.735 . 21.082 . 79.305 . -0.535 -0.733 0.350 10 . 6602 35G O2' . O2' . . O . . N 0 . . . . no no . . . . 29.578 . 19.942 . 79.346 . -0.708 -2.130 0.104 11 . 6602 35G C1' . C1' . . C . . R 0 . . . . no no . . . . 28.676 . 21.780 . 80.667 . 0.190 -0.055 -0.840 12 . 6602 35G N9 . N9 . . N . . N 0 . . . . yes no . . . . 27.372 . 21.843 . 81.380 . 1.402 0.618 -0.367 13 . 6602 35G C8 . C8 . . C . . N 0 . . . . yes no . . . . 26.226 . 22.619 . 81.315 . 1.510 1.930 -0.008 14 . 6602 35G N7 . N7 . . N . . N 0 . . . . yes no . . . . 25.328 . 22.363 . 82.240 . 2.730 2.187 0.362 15 . 6602 35G C5 . C5 . . C . . N 0 . . . . yes no . . . . 25.867 . 21.301 . 82.967 . 3.476 1.060 0.263 16 . 6602 35G C6 . C6 . . C . . N 0 . . . . no no . . . . 25.407 . 20.626 . 84.157 . 4.832 0.750 0.523 17 . 6602 35G O6 . O6 . . O . . N 0 . . . . no no . . . . 24.356 . 20.747 . 84.820 . 5.601 1.603 0.931 18 . 6602 35G N1 . N1 . . N . . N 0 . . . . no no . . . . 26.319 . 19.644 . 84.565 . 5.253 -0.516 0.307 19 . 6602 35G C2 . C2 . . C . . N 0 . . . . no no . . . . 27.572 . 19.418 . 83.995 . 4.385 -1.462 -0.149 20 . 6602 35G N2 . N2 . . N . . N 0 . . . . no no . . . . 28.373 . 18.483 . 84.553 . 4.840 -2.740 -0.358 21 . 6602 35G N3 . N3 . . N . . N 0 . . . . no no . . . . 28.018 . 20.047 . 82.909 . 3.123 -1.186 -0.395 22 . 6602 35G C4 . C4 . . C . . N 0 . . . . yes no . . . . 27.144 . 21.000 . 82.467 . 2.633 0.043 -0.200 23 . 6602 35G HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 31.255 . 22.517 . 74.794 . -5.793 1.071 1.584 24 . 6602 35G H5'1 . H5'1 . . H . . N 0 . . . . no no . . . . 31.603 . 24.604 . 79.080 . -3.207 1.841 -2.207 25 . 6602 35G H5'2 . H5'2 . . H . . N 0 . . . . no no . . . . 29.891 . 25.109 . 79.083 . -3.034 2.228 -0.472 26 . 6602 35G H4' . H4' . . H . . N 0 . . . . no no . . . . 31.177 . 22.550 . 79.611 . -2.250 -0.441 -1.704 27 . 6602 35G H3' . H3' . . H . . N 0 . . . . no no . . . . 28.526 . 22.766 . 77.925 . -1.883 0.835 1.067 28 . 6602 35G H2' . H2' . . H . . N 0 . . . . no no . . . . 27.766 . 20.697 . 78.955 . 0.011 -0.572 1.279 29 . 6602 35G HO2' . HO2' . . H . . N 0 . . . . no no . . . . 29.188 . 19.279 . 79.904 . 0.120 -2.629 0.069 30 . 6602 35G H1' . H1' . . H . . N 0 . . . . no no . . . . 29.214 . 21.122 . 81.366 . 0.445 -0.801 -1.593 31 . 6602 35G H8 . H8 . . H . . N 0 . . . . no no . . . . 26.081 . 23.378 . 80.560 . 0.703 2.647 -0.028 32 . 6602 35G HN1 . HN1 . . H . . N 0 . . . . no no . . . . 26.049 . 19.056 . 85.328 . 6.178 -0.752 0.478 33 . 6602 35G HN21 . HN21 . . H . . N 0 . . . . no no . . . . 29.266 . 18.285 . 84.150 . 5.769 -2.958 -0.182 34 . 6602 35G HN22 . HN22 . . H . . N 0 . . . . no no . . . . 28.072 . 17.990 . 85.369 . 4.234 -3.424 -0.683 35 . 6602 35G 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 . DOUB P O1P no N 1 . 6602 35G 2 . SING P O2P no N 2 . 6602 35G 3 . SING P O5' no N 3 . 6602 35G 4 . SING P O3' no N 4 . 6602 35G 5 . SING O2P HOP2 no N 5 . 6602 35G 6 . SING O5' C5' no N 6 . 6602 35G 7 . SING C5' C4' no N 7 . 6602 35G 8 . SING C5' H5'1 no N 8 . 6602 35G 9 . SING C5' H5'2 no N 9 . 6602 35G 10 . SING C4' O4' no N 10 . 6602 35G 11 . SING C4' C3' no N 11 . 6602 35G 12 . SING C4' H4' no N 12 . 6602 35G 13 . SING O4' C1' no N 13 . 6602 35G 14 . SING C3' O3' no N 14 . 6602 35G 15 . SING C3' C2' no N 15 . 6602 35G 16 . SING C3' H3' no N 16 . 6602 35G 17 . SING C2' O2' no N 17 . 6602 35G 18 . SING C2' C1' no N 18 . 6602 35G 19 . SING C2' H2' no N 19 . 6602 35G 20 . SING O2' HO2' no N 20 . 6602 35G 21 . SING C1' N9 no N 21 . 6602 35G 22 . SING C1' H1' no N 22 . 6602 35G 23 . SING N9 C8 yes N 23 . 6602 35G 24 . SING N9 C4 yes N 24 . 6602 35G 25 . DOUB C8 N7 yes N 25 . 6602 35G 26 . SING C8 H8 no N 26 . 6602 35G 27 . SING N7 C5 yes N 27 . 6602 35G 28 . SING C5 C6 no N 28 . 6602 35G 29 . DOUB C5 C4 yes N 29 . 6602 35G 30 . DOUB C6 O6 no N 30 . 6602 35G 31 . SING C6 N1 no N 31 . 6602 35G 32 . SING N1 C2 no N 32 . 6602 35G 33 . SING N1 HN1 no N 33 . 6602 35G 34 . SING C2 N2 no N 34 . 6602 35G 35 . DOUB C2 N3 no N 35 . 6602 35G 36 . SING N2 HN21 no N 36 . 6602 35G 37 . SING N2 HN22 no N 37 . 6602 35G 38 . SING N3 C4 no N 38 . 6602 35G stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N_cGMP-bound_PDE5_GAF_A_NMR_sample _Sample.Sf_category sample _Sample.Sf_framecode 15N_cGMP-bound_PDE5_GAF_A_NMR_sample _Sample.Entry_ID 6602 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'PDE5 GAF A' '[U-98% 15N]' . . 1 $PDE5_GAF_A_domain . . 0.7 . . mM . . . . 6602 1 2 cGMP . . . 2 $35G . . 0.7 . . mM . . . . 6602 1 3 'sodium phosphate' . . . . . . . 25 . . mM . . . . 6602 1 4 EDTA . . . . . . . 0.1 . . mM . . . . 6602 1 5 DTT . . . . . . . 10 . . mM . . . . 6602 1 6 PMSF . . . . . . . 1 . . mM . . . . 6602 1 7 'sodium azide' . . . . . . . 1 . . mM . . . . 6602 1 8 H2O . . . . . . . 90 . . % . . . . 6602 1 9 D2O . . . . . . . 10 . . % . . . . 6602 1 stop_ save_ save_13C-15N_cGMP-bound_PDE5_GAF_A_NMR_sample _Sample.Sf_category sample _Sample.Sf_framecode 13C-15N_cGMP-bound_PDE5_GAF_A_NMR_sample _Sample.Entry_ID 6602 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'PDE5 GAF A' '[U-99% 13C; U-99% 15N]' . . 1 $PDE5_GAF_A_domain . . 0.7 . . mM . . . . 6602 2 2 cGMP . . . 2 $35G . . 0.7 . . mM . . . . 6602 2 3 'sodium phosphate' . . . . . . . 25 . . mM . . . . 6602 2 4 EDTA . . . . . . . 0.1 . . mM . . . . 6602 2 5 DTT . . . . . . . 10 . . mM . . . . 6602 2 6 PMSF . . . . . . . 1 . . mM . . . . 6602 2 7 'sodium azide' . . . . . . . 1 . . mM . . . . 6602 2 8 H2O . . . . . . . 90 . . % . . . . 6602 2 9 D2O . . . . . . . 10 . . % . . . . 6602 2 stop_ save_ save_2H-13C-15N_cGMP-bound_PDE5_GAF_A_NMR_sample _Sample.Sf_category sample _Sample.Sf_framecode 2H-13C-15N_cGMP-bound_PDE5_GAF_A_NMR_sample _Sample.Entry_ID 6602 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'PDE5 GAF A' '[U-99% 2H; U-99% 13C; U-98% 15N]' . . 1 $PDE5_GAF_A_domain . . 0.7 . . mM . . . . 6602 3 2 cGMP . . . 2 $35G . . 0.7 . . mM . . . . 6602 3 3 'sodium phosphate' . . . . . . . 25 . . mM . . . . 6602 3 4 EDTA . . . . . . . 0.1 . . mM . . . . 6602 3 5 DTT . . . . . . . 10 . . mM . . . . 6602 3 6 PMSF . . . . . . . 1 . . mM . . . . 6602 3 7 'sodium azide' . . . . . . . 1 . . mM . . . . 6602 3 8 H2O . . . . . . . 90 . . % . . . . 6602 3 9 D2O . . . . . . . 10 . . % . . . . 6602 3 stop_ save_ save_15N_specific_labeled_amino_acid_cGMP-bound_PDE5_GAF_A_NMR_samples_Ala _Sample.Sf_category sample _Sample.Sf_framecode 15N_specific_labeled_amino_acid_cGMP-bound_PDE5_GAF_A_NMR_samples_Ala _Sample.Entry_ID 6602 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details '8 samples total - each specifically labeled for one amino acid (Ala, Ile, Leu, Val, Asp, Glu, Phe, and Lys)' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'PDE5 GAF A' '[U-98% 15N]-Ala' . . 1 $PDE5_GAF_A_domain . . 0.7 . . mM . . . . 6602 4 2 cGMP . . . 2 $35G . . 0.7 . . mM . . . . 6602 4 3 'sodium phosphate' . . . . . . . 25 . . mM . . . . 6602 4 4 EDTA . . . . . . . 0.1 . . mM . . . . 6602 4 5 DTT . . . . . . . 10 . . mM . . . . 6602 4 6 PMSF . . . . . . . 1 . . mM . . . . 6602 4 7 'sodium azide' . . . . . . . 1 . . mM . . . . 6602 4 8 H2O . . . . . . . 90 . . % . . . . 6602 4 9 D2O . . . . . . . 10 . . % . . . . 6602 4 stop_ save_ save_15N_specific_labeled_amino_acid_cGMP-bound_PDE5_GAF_A_NMR_samples_Ile _Sample.Sf_category sample _Sample.Sf_framecode 15N_specific_labeled_amino_acid_cGMP-bound_PDE5_GAF_A_NMR_samples_Ile _Sample.Entry_ID 6602 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details '8 samples total - each specifically labeled for one amino acid (Ala, Ile, Leu, Val, Asp, Glu, Phe, and Lys)' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'PDE5 GAF A' '[U-98% 15N]-Ile' . . 1 $PDE5_GAF_A_domain . . 0.7 . . mM . . . . 6602 5 2 cGMP . . . 2 $35G . . 0.7 . . mM . . . . 6602 5 3 'sodium phosphate' . . . . . . . 25 . . mM . . . . 6602 5 4 EDTA . . . . . . . 0.1 . . mM . . . . 6602 5 5 DTT . . . . . . . 10 . . mM . . . . 6602 5 6 PMSF . . . . . . . 1 . . mM . . . . 6602 5 7 'sodium azide' . . . . . . . 1 . . mM . . . . 6602 5 8 H2O . . . . . . . 90 . . % . . . . 6602 5 9 D2O . . . . . . . 10 . . % . . . . 6602 5 stop_ save_ save_15N_specific_labeled_amino_acid_cGMP-bound_PDE5_GAF_A_NMR_samples_Leu _Sample.Sf_category sample _Sample.Sf_framecode 15N_specific_labeled_amino_acid_cGMP-bound_PDE5_GAF_A_NMR_samples_Leu _Sample.Entry_ID 6602 _Sample.ID 6 _Sample.Type solution _Sample.Sub_type . _Sample.Details '8 samples total - each specifically labeled for one amino acid (Ala, Ile, Leu, Val, Asp, Glu, Phe, and Lys)' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'PDE5 GAF A' '[U-98% 15N]-Leu' . . 1 $PDE5_GAF_A_domain . . 0.7 . . mM . . . . 6602 6 2 cGMP . . . 2 $35G . . 0.7 . . mM . . . . 6602 6 3 'sodium phosphate' . . . . . . . 25 . . mM . . . . 6602 6 4 EDTA . . . . . . . 0.1 . . mM . . . . 6602 6 5 DTT . . . . . . . 10 . . mM . . . . 6602 6 6 PMSF . . . . . . . 1 . . mM . . . . 6602 6 7 'sodium azide' . . . . . . . 1 . . mM . . . . 6602 6 8 H2O . . . . . . . 90 . . % . . . . 6602 6 9 D2O . . . . . . . 10 . . % . . . . 6602 6 stop_ save_ save_15N_specific_labeled_amino_acid_cGMP-bound_PDE5_GAF_A_NMR_samples_Val _Sample.Sf_category sample _Sample.Sf_framecode 15N_specific_labeled_amino_acid_cGMP-bound_PDE5_GAF_A_NMR_samples_Val _Sample.Entry_ID 6602 _Sample.ID 7 _Sample.Type solution _Sample.Sub_type . _Sample.Details '8 samples total - each specifically labeled for one amino acid (Ala, Ile, Leu, Val, Asp, Glu, Phe, and Lys)' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'PDE5 GAF A' '[U-98% 15N]-Val' . . 1 $PDE5_GAF_A_domain . . 0.7 . . mM . . . . 6602 7 2 cGMP . . . 2 $35G . . 0.7 . . mM . . . . 6602 7 3 'sodium phosphate' . . . . . . . 25 . . mM . . . . 6602 7 4 EDTA . . . . . . . 0.1 . . mM . . . . 6602 7 5 DTT . . . . . . . 10 . . mM . . . . 6602 7 6 PMSF . . . . . . . 1 . . mM . . . . 6602 7 7 'sodium azide' . . . . . . . 1 . . mM . . . . 6602 7 8 H2O . . . . . . . 90 . . % . . . . 6602 7 9 D2O . . . . . . . 10 . . % . . . . 6602 7 stop_ save_ save_15N_specific_labeled_amino_acid_cGMP-bound_PDE5_GAF_A_NMR_samples_Asp _Sample.Sf_category sample _Sample.Sf_framecode 15N_specific_labeled_amino_acid_cGMP-bound_PDE5_GAF_A_NMR_samples_Asp _Sample.Entry_ID 6602 _Sample.ID 8 _Sample.Type solution _Sample.Sub_type . _Sample.Details '8 samples total - each specifically labeled for one amino acid (Ala, Ile, Leu, Val, Asp, Glu, Phe, and Lys)' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'PDE5 GAF A' '[U-98% 15N]-Asp' . . 1 $PDE5_GAF_A_domain . . 0.7 . . mM . . . . 6602 8 2 cGMP . . . 2 $35G . . 0.7 . . mM . . . . 6602 8 3 'sodium phosphate' . . . . . . . 25 . . mM . . . . 6602 8 4 EDTA . . . . . . . 0.1 . . mM . . . . 6602 8 5 DTT . . . . . . . 10 . . mM . . . . 6602 8 6 PMSF . . . . . . . 1 . . mM . . . . 6602 8 7 'sodium azide' . . . . . . . 1 . . mM . . . . 6602 8 8 H2O . . . . . . . 90 . . % . . . . 6602 8 9 D2O . . . . . . . 10 . . % . . . . 6602 8 stop_ save_ save_15N_specific_labeled_amino_acid_cGMP-bound_PDE5_GAF_A_NMR_samples_Glu _Sample.Sf_category sample _Sample.Sf_framecode 15N_specific_labeled_amino_acid_cGMP-bound_PDE5_GAF_A_NMR_samples_Glu _Sample.Entry_ID 6602 _Sample.ID 9 _Sample.Type solution _Sample.Sub_type . _Sample.Details '8 samples total - each specifically labeled for one amino acid (Ala, Ile, Leu, Val, Asp, Glu, Phe, and Lys)' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'PDE5 GAF A' '[U-98% 15N]-Glu' . . 1 $PDE5_GAF_A_domain . . 0.7 . . mM . . . . 6602 9 2 cGMP . . . 2 $35G . . 0.7 . . mM . . . . 6602 9 3 'sodium phosphate' . . . . . . . 25 . . mM . . . . 6602 9 4 EDTA . . . . . . . 0.1 . . mM . . . . 6602 9 5 DTT . . . . . . . 10 . . mM . . . . 6602 9 6 PMSF . . . . . . . 1 . . mM . . . . 6602 9 7 'sodium azide' . . . . . . . 1 . . mM . . . . 6602 9 8 H2O . . . . . . . 90 . . % . . . . 6602 9 9 D2O . . . . . . . 10 . . % . . . . 6602 9 stop_ save_ save_15N_specific_labeled_amino_acid_cGMP-bound_PDE5_GAF_A_NMR_samples_Phe _Sample.Sf_category sample _Sample.Sf_framecode 15N_specific_labeled_amino_acid_cGMP-bound_PDE5_GAF_A_NMR_samples_Phe _Sample.Entry_ID 6602 _Sample.ID 10 _Sample.Type solution _Sample.Sub_type . _Sample.Details '8 samples total - each specifically labeled for one amino acid (Ala, Ile, Leu, Val, Asp, Glu, Phe, and Lys)' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'PDE5 GAF A' '[U-98% 15N]-Phe' . . 1 $PDE5_GAF_A_domain . . 0.7 . . mM . . . . 6602 10 2 cGMP . . . 2 $35G . . 0.7 . . mM . . . . 6602 10 3 'sodium phosphate' . . . . . . . 25 . . mM . . . . 6602 10 4 EDTA . . . . . . . 0.1 . . mM . . . . 6602 10 5 DTT . . . . . . . 10 . . mM . . . . 6602 10 6 PMSF . . . . . . . 1 . . mM . . . . 6602 10 7 'sodium azide' . . . . . . . 1 . . mM . . . . 6602 10 8 H2O . . . . . . . 90 . . % . . . . 6602 10 9 D2O . . . . . . . 10 . . % . . . . 6602 10 stop_ save_ save_15N_specific_labeled_amino_acid_cGMP-bound_PDE5_GAF_A_NMR_samples_Lys _Sample.Sf_category sample _Sample.Sf_framecode 15N_specific_labeled_amino_acid_cGMP-bound_PDE5_GAF_A_NMR_samples_Lys _Sample.Entry_ID 6602 _Sample.ID 11 _Sample.Type solution _Sample.Sub_type . _Sample.Details '8 samples total - each specifically labeled for one amino acid (Ala, Ile, Leu, Val, Asp, Glu, Phe, and Lys)' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'PDE5 GAF A' '[U-98% 15N]-Lys' . . 1 $PDE5_GAF_A_domain . . 0.7 . . mM . . . . 6602 11 2 cGMP . . . 2 $35G . . 0.7 . . mM . . . . 6602 11 3 'sodium phosphate' . . . . . . . 25 . . mM . . . . 6602 11 4 EDTA . . . . . . . 0.1 . . mM . . . . 6602 11 5 DTT . . . . . . . 10 . . mM . . . . 6602 11 6 PMSF . . . . . . . 1 . . mM . . . . 6602 11 7 'sodium azide' . . . . . . . 1 . . mM . . . . 6602 11 8 H2O . . . . . . . 90 . . % . . . . 6602 11 9 D2O . . . . . . . 10 . . % . . . . 6602 11 stop_ save_ ####################### # Sample conditions # ####################### save_Sample_condition_set_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Sample_condition_set_1 _Sample_condition_list.Entry_ID 6602 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'This sample condition set was used for all NMR experiments.' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 0.1 pH 6602 1 temperature 310 1 K 6602 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6602 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '500 MHz' save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6602 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 HNCA no . . . . . . . . . . . . . . . 1 $Sample_condition_set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6602 1 2 HN(CO)CA no . . . . . . . . . . . . . . . 1 $Sample_condition_set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6602 1 3 HNCACB no . . . . . . . . . . . . . . . 1 $Sample_condition_set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6602 1 4 HN(CO)CACB no . . . . . . . . . . . . . . . 1 $Sample_condition_set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6602 1 5 HNCO no . . . . . . . . . . . . . . . 1 $Sample_condition_set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6602 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_Chemical_shift_reference_set _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode Chemical_shift_reference_set _Chem_shift_reference.Entry_ID 6602 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 external indirect 0.101329118 . . . 1 $Citation_1 . . 1 $Citation_1 6602 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 external direct 1.0 . . . 1 $Citation_1 . . 1 $Citation_1 6602 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 external indirect 0.251449530 . . . 1 $Citation_1 . . 1 $Citation_1 6602 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_Chemical_shifts_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Chemical_shifts_set_1 _Assigned_chem_shift_list.Entry_ID 6602 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Sample_condition_set_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $Chemical_shift_reference_set _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 $15N_cGMP-bound_PDE5_GAF_A_NMR_sample isotropic 6602 1 . . 2 $13C-15N_cGMP-bound_PDE5_GAF_A_NMR_sample isotropic 6602 1 . . 3 $2H-13C-15N_cGMP-bound_PDE5_GAF_A_NMR_sample isotropic 6602 1 . . 4 $15N_specific_labeled_amino_acid_cGMP-bound_PDE5_GAF_A_NMR_samples_Ala isotropic 6602 1 . . 5 $15N_specific_labeled_amino_acid_cGMP-bound_PDE5_GAF_A_NMR_samples_Ile isotropic 6602 1 . . 6 $15N_specific_labeled_amino_acid_cGMP-bound_PDE5_GAF_A_NMR_samples_Leu isotropic 6602 1 . . 7 $15N_specific_labeled_amino_acid_cGMP-bound_PDE5_GAF_A_NMR_samples_Val isotropic 6602 1 . . 8 $15N_specific_labeled_amino_acid_cGMP-bound_PDE5_GAF_A_NMR_samples_Asp isotropic 6602 1 . . 9 $15N_specific_labeled_amino_acid_cGMP-bound_PDE5_GAF_A_NMR_samples_Glu isotropic 6602 1 . . 10 $15N_specific_labeled_amino_acid_cGMP-bound_PDE5_GAF_A_NMR_samples_Phe isotropic 6602 1 . . 11 $15N_specific_labeled_amino_acid_cGMP-bound_PDE5_GAF_A_NMR_samples_Lys isotropic 6602 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 6 6 ARG C C 13 174.168 0.2 . 1 . . . . 130 ARG C . 6602 1 2 . 1 1 7 7 PHE H H 1 8.62 0.02 . 1 . . . . 131 PHE H . 6602 1 3 . 1 1 7 7 PHE CA C 13 57.26 0.2 . 1 . . . . 131 PHE CA . 6602 1 4 . 1 1 7 7 PHE CB C 13 39.793 0.2 . 1 . . . . 131 PHE CB . 6602 1 5 . 1 1 7 7 PHE N N 15 119.401 0.065 . 1 . . . . 131 PHE N . 6602 1 6 . 1 1 8 8 ASP C C 13 176.016 0.2 . 1 . . . . 132 ASP C . 6602 1 7 . 1 1 8 8 ASP CA C 13 54.231 0.2 . 1 . . . . 132 ASP CA . 6602 1 8 . 1 1 8 8 ASP CB C 13 40.851 0.2 . 1 . . . . 132 ASP CB . 6602 1 9 . 1 1 9 9 SER H H 1 8.256 0.02 . 1 . . . . 133 SER H . 6602 1 10 . 1 1 9 9 SER C C 13 174.341 0.2 . 1 . . . . 133 SER C . 6602 1 11 . 1 1 9 9 SER CA C 13 58.431 0.2 . 1 . . . . 133 SER CA . 6602 1 12 . 1 1 9 9 SER CB C 13 63.622 0.2 . 1 . . . . 133 SER CB . 6602 1 13 . 1 1 9 9 SER N N 15 115.024 0.065 . 1 . . . . 133 SER N . 6602 1 14 . 1 1 10 10 ASP H H 1 8.544 0.02 . 1 . . . . 134 ASP H . 6602 1 15 . 1 1 10 10 ASP C C 13 175.369 0.2 . 1 . . . . 134 ASP C . 6602 1 16 . 1 1 10 10 ASP CA C 13 54.605 0.2 . 1 . . . . 134 ASP CA . 6602 1 17 . 1 1 10 10 ASP CB C 13 40.896 0.2 . 1 . . . . 134 ASP CB . 6602 1 18 . 1 1 10 10 ASP N N 15 122.236 0.065 . 1 . . . . 134 ASP N . 6602 1 19 . 1 1 11 11 GLU H H 1 8.507 0.02 . 1 . . . . 135 GLU H . 6602 1 20 . 1 1 11 11 GLU CA C 13 57.032 0.2 . 1 . . . . 135 GLU CA . 6602 1 21 . 1 1 11 11 GLU CB C 13 29.468 0.2 . 1 . . . . 135 GLU CB . 6602 1 22 . 1 1 11 11 GLU N N 15 120.835 0.065 . 1 . . . . 135 GLU N . 6602 1 23 . 1 1 14 14 GLN C C 13 175.497 0.2 . 1 . . . . 138 GLN C . 6602 1 24 . 1 1 14 14 GLN CA C 13 63.192 0.2 . 1 . . . . 138 GLN CA . 6602 1 25 . 1 1 14 14 GLN CB C 13 31.502 0.2 . 1 . . . . 138 GLN CB . 6602 1 26 . 1 1 15 15 CYS H H 1 8.886 0.02 . 1 . . . . 139 CYS H . 6602 1 27 . 1 1 15 15 CYS C C 13 177.59 0.2 . 1 . . . . 139 CYS C . 6602 1 28 . 1 1 15 15 CYS CA C 13 57.058 0.2 . 1 . . . . 139 CYS CA . 6602 1 29 . 1 1 15 15 CYS CB C 13 30.631 0.2 . 1 . . . . 139 CYS CB . 6602 1 30 . 1 1 15 15 CYS N N 15 126.879 0.065 . 1 . . . . 139 CYS N . 6602 1 31 . 1 1 16 16 SER H H 1 8.267 0.02 . 1 . . . . 140 SER H . 6602 1 32 . 1 1 16 16 SER CA C 13 63.424 0.2 . 1 . . . . 140 SER CA . 6602 1 33 . 1 1 16 16 SER CB C 13 69.065 0.2 . 1 . . . . 140 SER CB . 6602 1 34 . 1 1 16 16 SER N N 15 114.082 0.065 . 1 . . . . 140 SER N . 6602 1 35 . 1 1 24 24 ASP C C 13 175.356 0.2 . 1 . . . . 148 ASP C . 6602 1 36 . 1 1 24 24 ASP CA C 13 53.652 0.2 . 1 . . . . 148 ASP CA . 6602 1 37 . 1 1 24 24 ASP CB C 13 38.291 0.2 . 1 . . . . 148 ASP CB . 6602 1 38 . 1 1 25 25 ILE H H 1 8.213 0.02 . 1 . . . . 149 ILE H . 6602 1 39 . 1 1 25 25 ILE C C 13 175.508 0.2 . 1 . . . . 149 ILE C . 6602 1 40 . 1 1 25 25 ILE CA C 13 55.477 0.2 . 1 . . . . 149 ILE CA . 6602 1 41 . 1 1 25 25 ILE CB C 13 41.43 0.2 . 1 . . . . 149 ILE CB . 6602 1 42 . 1 1 25 25 ILE N N 15 121.713 0.065 . 1 . . . . 149 ILE N . 6602 1 43 . 1 1 26 26 SER H H 1 8.299 0.02 . 1 . . . . 150 SER H . 6602 1 44 . 1 1 26 26 SER CA C 13 59.545 0.2 . 1 . . . . 150 SER CA . 6602 1 45 . 1 1 26 26 SER CB C 13 69.228 0.2 . 1 . . . . 150 SER CB . 6602 1 46 . 1 1 26 26 SER N N 15 117.749 0.065 . 1 . . . . 150 SER N . 6602 1 47 . 1 1 36 36 HIS C C 13 178.618 0.2 . 1 . . . . 160 HIS C . 6602 1 48 . 1 1 36 36 HIS CA C 13 59.434 0.2 . 1 . . . . 160 HIS CA . 6602 1 49 . 1 1 36 36 HIS CB C 13 29.123 0.2 . 1 . . . . 160 HIS CB . 6602 1 50 . 1 1 37 37 LYS H H 1 7.885 0.02 . 1 . . . . 161 LYS H . 6602 1 51 . 1 1 37 37 LYS C C 13 177.67 0.2 . 1 . . . . 161 LYS C . 6602 1 52 . 1 1 37 37 LYS CA C 13 59.667 0.2 . 1 . . . . 161 LYS CA . 6602 1 53 . 1 1 37 37 LYS CB C 13 31.76 0.2 . 1 . . . . 161 LYS CB . 6602 1 54 . 1 1 37 37 LYS N N 15 118.811 0.065 . 1 . . . . 161 LYS N . 6602 1 55 . 1 1 38 38 ILE H H 1 7.84 0.02 . 1 . . . . 162 ILE H . 6602 1 56 . 1 1 38 38 ILE C C 13 178.115 0.2 . 1 . . . . 162 ILE C . 6602 1 57 . 1 1 38 38 ILE CA C 13 57.862 0.2 . 1 . . . . 162 ILE CA . 6602 1 58 . 1 1 38 38 ILE CB C 13 40.393 0.2 . 1 . . . . 162 ILE CB . 6602 1 59 . 1 1 38 38 ILE N N 15 119.23 0.065 . 1 . . . . 162 ILE N . 6602 1 60 . 1 1 39 39 PHE H H 1 9.032 0.02 . 1 . . . . 163 PHE H . 6602 1 61 . 1 1 39 39 PHE CA C 13 58.337 0.2 . 1 . . . . 163 PHE CA . 6602 1 62 . 1 1 39 39 PHE CB C 13 38.372 0.2 . 1 . . . . 163 PHE CB . 6602 1 63 . 1 1 39 39 PHE N N 15 119.984 0.065 . 1 . . . . 163 PHE N . 6602 1 64 . 1 1 43 43 HIS C C 13 177.372 0.2 . 1 . . . . 167 HIS C . 6602 1 65 . 1 1 43 43 HIS CA C 13 57.197 0.2 . 1 . . . . 167 HIS CA . 6602 1 66 . 1 1 43 43 HIS CB C 13 29.193 0.2 . 1 . . . . 167 HIS CB . 6602 1 67 . 1 1 44 44 GLY H H 1 8.491 0.02 . 1 . . . . 168 GLY H . 6602 1 68 . 1 1 44 44 GLY C C 13 173.874 0.2 . 1 . . . . 168 GLY C . 6602 1 69 . 1 1 44 44 GLY CA C 13 45.611 0.2 . 1 . . . . 168 GLY CA . 6602 1 70 . 1 1 44 44 GLY N N 15 108.834 0.065 . 1 . . . . 168 GLY N . 6602 1 71 . 1 1 45 45 LEU H H 1 7.587 0.02 . 1 . . . . 169 LEU H . 6602 1 72 . 1 1 45 45 LEU C C 13 176.23 0.2 . 1 . . . . 169 LEU C . 6602 1 73 . 1 1 45 45 LEU CA C 13 56.431 0.2 . 1 . . . . 169 LEU CA . 6602 1 74 . 1 1 45 45 LEU CB C 13 41.846 0.2 . 1 . . . . 169 LEU CB . 6602 1 75 . 1 1 45 45 LEU N N 15 119.185 0.065 . 1 . . . . 169 LEU N . 6602 1 76 . 1 1 46 46 ILE H H 1 7.718 0.02 . 1 . . . . 170 ILE H . 6602 1 77 . 1 1 46 46 ILE C C 13 175.961 0.2 . 1 . . . . 170 ILE C . 6602 1 78 . 1 1 46 46 ILE CA C 13 56.643 0.2 . 1 . . . . 170 ILE CA . 6602 1 79 . 1 1 46 46 ILE CB C 13 42.322 0.2 . 1 . . . . 170 ILE CB . 6602 1 80 . 1 1 46 46 ILE N N 15 127.089 0.065 . 1 . . . . 170 ILE N . 6602 1 81 . 1 1 47 47 SER H H 1 8.067 0.02 . 1 . . . . 171 SER H . 6602 1 82 . 1 1 47 47 SER CA C 13 58.424 0.2 . 1 . . . . 171 SER CA . 6602 1 83 . 1 1 47 47 SER CB C 13 70.209 0.2 . 1 . . . . 171 SER CB . 6602 1 84 . 1 1 47 47 SER N N 15 114.911 0.065 . 1 . . . . 171 SER N . 6602 1 85 . 1 1 50 50 ARG C C 13 173.255 0.2 . 1 . . . . 174 ARG C . 6602 1 86 . 1 1 50 50 ARG CA C 13 52.605 0.2 . 1 . . . . 174 ARG CA . 6602 1 87 . 1 1 50 50 ARG CB C 13 33.376 0.2 . 1 . . . . 174 ARG CB . 6602 1 88 . 1 1 51 51 TYR H H 1 8.01 0.02 . 1 . . . . 175 TYR H . 6602 1 89 . 1 1 51 51 TYR C C 13 173.703 0.2 . 1 . . . . 175 TYR C . 6602 1 90 . 1 1 51 51 TYR CA C 13 55.653 0.2 . 1 . . . . 175 TYR CA . 6602 1 91 . 1 1 51 51 TYR CB C 13 42.061 0.2 . 1 . . . . 175 TYR CB . 6602 1 92 . 1 1 51 51 TYR N N 15 115.532 0.065 . 1 . . . . 175 TYR N . 6602 1 93 . 1 1 52 52 SER H H 1 9.135 0.02 . 1 . . . . 176 SER H . 6602 1 94 . 1 1 52 52 SER CA C 13 56.335 0.2 . 1 . . . . 176 SER CA . 6602 1 95 . 1 1 52 52 SER CB C 13 65.746 0.2 . 1 . . . . 176 SER CB . 6602 1 96 . 1 1 52 52 SER N N 15 111.307 0.065 . 1 . . . . 176 SER N . 6602 1 97 . 1 1 53 53 LEU C C 13 174.432 0.2 . 1 . . . . 177 LEU C . 6602 1 98 . 1 1 54 54 PHE H H 1 9.924 0.02 . 1 . . . . 178 PHE H . 6602 1 99 . 1 1 54 54 PHE C C 13 174.757 0.2 . 1 . . . . 178 PHE C . 6602 1 100 . 1 1 54 54 PHE CA C 13 56.375 0.2 . 1 . . . . 178 PHE CA . 6602 1 101 . 1 1 54 54 PHE CB C 13 41.836 0.2 . 1 . . . . 178 PHE CB . 6602 1 102 . 1 1 54 54 PHE N N 15 126.328 0.065 . 1 . . . . 178 PHE N . 6602 1 103 . 1 1 55 55 LEU H H 1 9.5 0.02 . 1 . . . . 179 LEU H . 6602 1 104 . 1 1 55 55 LEU C C 13 176.206 0.2 . 1 . . . . 179 LEU C . 6602 1 105 . 1 1 55 55 LEU CA C 13 53.276 0.2 . 1 . . . . 179 LEU CA . 6602 1 106 . 1 1 55 55 LEU CB C 13 42.385 0.2 . 1 . . . . 179 LEU CB . 6602 1 107 . 1 1 55 55 LEU N N 15 120.865 0.065 . 1 . . . . 179 LEU N . 6602 1 108 . 1 1 56 56 VAL H H 1 7.741 0.02 . 1 . . . . 180 VAL H . 6602 1 109 . 1 1 56 56 VAL CA C 13 63.21 0.2 . 1 . . . . 180 VAL CA . 6602 1 110 . 1 1 56 56 VAL CB C 13 31.404 0.2 . 1 . . . . 180 VAL CB . 6602 1 111 . 1 1 56 56 VAL N N 15 121.072 0.065 . 1 . . . . 180 VAL N . 6602 1 112 . 1 1 57 57 CYS C C 13 174.647 0.2 . 1 . . . . 181 CYS C . 6602 1 113 . 1 1 58 58 GLU H H 1 7.849 0.02 . 1 . . . . 182 GLU H . 6602 1 114 . 1 1 58 58 GLU CA C 13 54.549 0.2 . 1 . . . . 182 GLU CA . 6602 1 115 . 1 1 58 58 GLU CB C 13 29.19 0.2 . 1 . . . . 182 GLU CB . 6602 1 116 . 1 1 58 58 GLU N N 15 118.253 0.065 . 1 . . . . 182 GLU N . 6602 1 117 . 1 1 60 60 SER C C 13 175.381 0.2 . 1 . . . . 184 SER C . 6602 1 118 . 1 1 61 61 SER H H 1 8.461 0.02 . 1 . . . . 185 SER H . 6602 1 119 . 1 1 61 61 SER C C 13 173.967 0.2 . 1 . . . . 185 SER C . 6602 1 120 . 1 1 61 61 SER CA C 13 58.558 0.2 . 1 . . . . 185 SER CA . 6602 1 121 . 1 1 61 61 SER CB C 13 63.252 0.2 . 1 . . . . 185 SER CB . 6602 1 122 . 1 1 61 61 SER N N 15 117.771 0.065 . 1 . . . . 185 SER N . 6602 1 123 . 1 1 62 62 LYS H H 1 8.314 0.02 . 1 . . . . 186 LYS H . 6602 1 124 . 1 1 62 62 LYS C C 13 175.508 0.2 . 1 . . . . 186 LYS C . 6602 1 125 . 1 1 62 62 LYS CA C 13 57.827 0.2 . 1 . . . . 186 LYS CA . 6602 1 126 . 1 1 62 62 LYS CB C 13 28.519 0.2 . 1 . . . . 186 LYS CB . 6602 1 127 . 1 1 62 62 LYS N N 15 114.794 0.065 . 1 . . . . 186 LYS N . 6602 1 128 . 1 1 63 63 ASP H H 1 8.145 0.02 . 1 . . . . 187 ASP H . 6602 1 129 . 1 1 63 63 ASP C C 13 175.326 0.2 . 1 . . . . 187 ASP C . 6602 1 130 . 1 1 63 63 ASP CA C 13 54.528 0.2 . 1 . . . . 187 ASP CA . 6602 1 131 . 1 1 63 63 ASP CB C 13 41.055 0.2 . 1 . . . . 187 ASP CB . 6602 1 132 . 1 1 63 63 ASP N N 15 120.759 0.065 . 1 . . . . 187 ASP N . 6602 1 133 . 1 1 64 64 LYS H H 1 8.013 0.02 . 1 . . . . 188 LYS H . 6602 1 134 . 1 1 64 64 LYS C C 13 175.702 0.2 . 1 . . . . 188 LYS C . 6602 1 135 . 1 1 64 64 LYS CA C 13 55.305 0.2 . 1 . . . . 188 LYS CA . 6602 1 136 . 1 1 64 64 LYS CB C 13 33.956 0.2 . 1 . . . . 188 LYS CB . 6602 1 137 . 1 1 64 64 LYS N N 15 120.095 0.065 . 1 . . . . 188 LYS N . 6602 1 138 . 1 1 65 65 PHE H H 1 8.686 0.02 . 1 . . . . 189 PHE H . 6602 1 139 . 1 1 65 65 PHE CA C 13 56.605 0.2 . 1 . . . . 189 PHE CA . 6602 1 140 . 1 1 65 65 PHE CB C 13 39.835 0.2 . 1 . . . . 189 PHE CB . 6602 1 141 . 1 1 65 65 PHE N N 15 116.13 0.065 . 1 . . . . 189 PHE N . 6602 1 142 . 1 1 66 66 LEU H H 1 9.086 0.02 . 1 . . . . 190 LEU H . 6602 1 143 . 1 1 66 66 LEU C C 13 175.86 0.2 . 1 . . . . 190 LEU C . 6602 1 144 . 1 1 66 66 LEU CA C 13 53.666 0.2 . 1 . . . . 190 LEU CA . 6602 1 145 . 1 1 66 66 LEU CB C 13 44.682 0.2 . 1 . . . . 190 LEU CB . 6602 1 146 . 1 1 66 66 LEU N N 15 119.258 0.065 . 1 . . . . 190 LEU N . 6602 1 147 . 1 1 67 67 ILE H H 1 9.053 0.02 . 1 . . . . 191 ILE H . 6602 1 148 . 1 1 67 67 ILE C C 13 174.995 0.2 . 1 . . . . 191 ILE C . 6602 1 149 . 1 1 67 67 ILE CA C 13 57.522 0.2 . 1 . . . . 191 ILE CA . 6602 1 150 . 1 1 67 67 ILE CB C 13 41.99 0.2 . 1 . . . . 191 ILE CB . 6602 1 151 . 1 1 67 67 ILE N N 15 119.121 0.065 . 1 . . . . 191 ILE N . 6602 1 152 . 1 1 68 68 SER H H 1 9.081 0.02 . 1 . . . . 192 SER H . 6602 1 153 . 1 1 68 68 SER CA C 13 58.717 0.2 . 1 . . . . 192 SER CA . 6602 1 154 . 1 1 68 68 SER CB C 13 62.782 0.2 . 1 . . . . 192 SER CB . 6602 1 155 . 1 1 68 68 SER N N 15 123.163 0.065 . 1 . . . . 192 SER N . 6602 1 156 . 1 1 70 70 LEU C C 13 175.653 0.2 . 1 . . . . 194 LEU C . 6602 1 157 . 1 1 70 70 LEU CA C 13 53.479 0.2 . 1 . . . . 194 LEU CA . 6602 1 158 . 1 1 70 70 LEU CB C 13 44.787 0.2 . 1 . . . . 194 LEU CB . 6602 1 159 . 1 1 71 71 PHE H H 1 8.955 0.02 . 1 . . . . 195 PHE H . 6602 1 160 . 1 1 71 71 PHE C C 13 173.311 0.2 . 1 . . . . 195 PHE C . 6602 1 161 . 1 1 71 71 PHE CA C 13 58.448 0.2 . 1 . . . . 195 PHE CA . 6602 1 162 . 1 1 71 71 PHE CB C 13 42.707 0.2 . 1 . . . . 195 PHE CB . 6602 1 163 . 1 1 71 71 PHE N N 15 122.618 0.065 . 1 . . . . 195 PHE N . 6602 1 164 . 1 1 72 72 ASP H H 1 9.121 0.02 . 1 . . . . 196 ASP H . 6602 1 165 . 1 1 72 72 ASP C C 13 176.326 0.2 . 1 . . . . 196 ASP C . 6602 1 166 . 1 1 72 72 ASP CA C 13 55.628 0.2 . 1 . . . . 196 ASP CA . 6602 1 167 . 1 1 72 72 ASP CB C 13 38.533 0.2 . 1 . . . . 196 ASP CB . 6602 1 168 . 1 1 72 72 ASP N N 15 126.491 0.065 . 1 . . . . 196 ASP N . 6602 1 169 . 1 1 73 73 VAL H H 1 8.882 0.02 . 1 . . . . 197 VAL H . 6602 1 170 . 1 1 73 73 VAL CA C 13 64.968 0.2 . 1 . . . . 197 VAL CA . 6602 1 171 . 1 1 73 73 VAL CB C 13 30.045 0.2 . 1 . . . . 197 VAL CB . 6602 1 172 . 1 1 73 73 VAL N N 15 117.525 0.065 . 1 . . . . 197 VAL N . 6602 1 173 . 1 1 74 74 ALA H H 1 7.818 0.02 . 1 . . . . 198 ALA H . 6602 1 174 . 1 1 74 74 ALA CA C 13 50.032 0.2 . 1 . . . . 198 ALA CA . 6602 1 175 . 1 1 74 74 ALA CB C 13 22.04 0.2 . 1 . . . . 198 ALA CB . 6602 1 176 . 1 1 74 74 ALA N N 15 127.104 0.065 . 1 . . . . 198 ALA N . 6602 1 177 . 1 1 76 76 GLY C C 13 174.649 0.2 . 1 . . . . 200 GLY C . 6602 1 178 . 1 1 76 76 GLY CA C 13 45.57 0.2 . 1 . . . . 200 GLY CA . 6602 1 179 . 1 1 77 77 SER H H 1 8.143 0.02 . 1 . . . . 201 SER H . 6602 1 180 . 1 1 77 77 SER C C 13 175.511 0.2 . 1 . . . . 201 SER C . 6602 1 181 . 1 1 77 77 SER CA C 13 58.828 0.2 . 1 . . . . 201 SER CA . 6602 1 182 . 1 1 77 77 SER CB C 13 64.189 0.2 . 1 . . . . 201 SER CB . 6602 1 183 . 1 1 77 77 SER N N 15 115.896 0.065 . 1 . . . . 201 SER N . 6602 1 184 . 1 1 78 78 THR H H 1 8.862 0.02 . 1 . . . . 202 THR H . 6602 1 185 . 1 1 78 78 THR C C 13 175.127 0.2 . 1 . . . . 202 THR C . 6602 1 186 . 1 1 78 78 THR CA C 13 60.332 0.2 . 1 . . . . 202 THR CA . 6602 1 187 . 1 1 78 78 THR CB C 13 71.183 0.2 . 1 . . . . 202 THR CB . 6602 1 188 . 1 1 78 78 THR N N 15 114.908 0.065 . 1 . . . . 202 THR N . 6602 1 189 . 1 1 79 79 LEU H H 1 8.802 0.02 . 1 . . . . 203 LEU H . 6602 1 190 . 1 1 79 79 LEU C C 13 179.185 0.2 . 1 . . . . 203 LEU C . 6602 1 191 . 1 1 79 79 LEU CA C 13 57.645 0.2 . 1 . . . . 203 LEU CA . 6602 1 192 . 1 1 79 79 LEU CB C 13 40.205 0.2 . 1 . . . . 203 LEU CB . 6602 1 193 . 1 1 79 79 LEU N N 15 122.87 0.065 . 1 . . . . 203 LEU N . 6602 1 194 . 1 1 80 80 GLU H H 1 8.92 0.02 . 1 . . . . 204 GLU H . 6602 1 195 . 1 1 80 80 GLU C C 13 178.755 0.2 . 1 . . . . 204 GLU C . 6602 1 196 . 1 1 80 80 GLU CA C 13 60.151 0.2 . 1 . . . . 204 GLU CA . 6602 1 197 . 1 1 80 80 GLU CB C 13 28.205 0.2 . 1 . . . . 204 GLU CB . 6602 1 198 . 1 1 80 80 GLU N N 15 118.705 0.065 . 1 . . . . 204 GLU N . 6602 1 199 . 1 1 81 81 GLU H H 1 7.676 0.02 . 1 . . . . 205 GLU H . 6602 1 200 . 1 1 81 81 GLU CA C 13 58.506 0.2 . 1 . . . . 205 GLU CA . 6602 1 201 . 1 1 81 81 GLU CB C 13 28.945 0.2 . 1 . . . . 205 GLU CB . 6602 1 202 . 1 1 81 81 GLU N N 15 117.822 0.065 . 1 . . . . 205 GLU N . 6602 1 203 . 1 1 82 82 ALA H H 1 8.043 0.02 . 1 . . . . 206 ALA H . 6602 1 204 . 1 1 82 82 ALA C C 13 173.485 0.2 . 1 . . . . 206 ALA C . 6602 1 205 . 1 1 82 82 ALA CA C 13 52.945 0.2 . 1 . . . . 206 ALA CA . 6602 1 206 . 1 1 82 82 ALA CB C 13 20.109 0.2 . 1 . . . . 206 ALA CB . 6602 1 207 . 1 1 82 82 ALA N N 15 119.468 0.065 . 1 . . . . 206 ALA N . 6602 1 208 . 1 1 83 83 SER H H 1 7.741 0.02 . 1 . . . . 207 SER H . 6602 1 209 . 1 1 83 83 SER C C 13 174.495 0.2 . 1 . . . . 207 SER C . 6602 1 210 . 1 1 83 83 SER CA C 13 57.986 0.2 . 1 . . . . 207 SER CA . 6602 1 211 . 1 1 83 83 SER CB C 13 64.26 0.2 . 1 . . . . 207 SER CB . 6602 1 212 . 1 1 83 83 SER N N 15 110.329 0.065 . 1 . . . . 207 SER N . 6602 1 213 . 1 1 84 84 ASN H H 1 7.617 0.02 . 1 . . . . 208 ASN H . 6602 1 214 . 1 1 84 84 ASN C C 13 174.769 0.2 . 1 . . . . 208 ASN C . 6602 1 215 . 1 1 84 84 ASN CA C 13 53.979 0.2 . 1 . . . . 208 ASN CA . 6602 1 216 . 1 1 84 84 ASN CB C 13 39.037 0.2 . 1 . . . . 208 ASN CB . 6602 1 217 . 1 1 84 84 ASN N N 15 121.423 0.065 . 1 . . . . 208 ASN N . 6602 1 218 . 1 1 85 85 ASN H H 1 8.226 0.02 . 1 . . . . 209 ASN H . 6602 1 219 . 1 1 85 85 ASN CA C 13 52.466 0.2 . 1 . . . . 209 ASN CA . 6602 1 220 . 1 1 85 85 ASN CB C 13 39.033 0.2 . 1 . . . . 209 ASN CB . 6602 1 221 . 1 1 85 85 ASN N N 15 119.169 0.065 . 1 . . . . 209 ASN N . 6602 1 222 . 1 1 86 86 CYS C C 13 173.496 0.2 . 1 . . . . 210 CYS C . 6602 1 223 . 1 1 86 86 CYS CA C 13 58.396 0.2 . 1 . . . . 210 CYS CA . 6602 1 224 . 1 1 86 86 CYS CB C 13 27.182 0.2 . 1 . . . . 210 CYS CB . 6602 1 225 . 1 1 87 87 ILE H H 1 8.394 0.02 . 1 . . . . 211 ILE H . 6602 1 226 . 1 1 87 87 ILE C C 13 173.709 0.2 . 1 . . . . 211 ILE C . 6602 1 227 . 1 1 87 87 ILE CA C 13 59.74 0.2 . 1 . . . . 211 ILE CA . 6602 1 228 . 1 1 87 87 ILE CB C 13 37.913 0.2 . 1 . . . . 211 ILE CB . 6602 1 229 . 1 1 87 87 ILE N N 15 126.487 0.065 . 1 . . . . 211 ILE N . 6602 1 230 . 1 1 88 88 ARG H H 1 8.328 0.02 . 1 . . . . 212 ARG H . 6602 1 231 . 1 1 88 88 ARG C C 13 175.278 0.2 . 1 . . . . 212 ARG C . 6602 1 232 . 1 1 88 88 ARG CA C 13 54.34 0.2 . 1 . . . . 212 ARG CA . 6602 1 233 . 1 1 88 88 ARG CB C 13 31.397 0.2 . 1 . . . . 212 ARG CB . 6602 1 234 . 1 1 88 88 ARG N N 15 127.229 0.065 . 1 . . . . 212 ARG N . 6602 1 235 . 1 1 89 89 LEU H H 1 9.517 0.02 . 1 . . . . 213 LEU H . 6602 1 236 . 1 1 89 89 LEU CA C 13 52.931 0.2 . 1 . . . . 213 LEU CA . 6602 1 237 . 1 1 89 89 LEU CB C 13 44.889 0.2 . 1 . . . . 213 LEU CB . 6602 1 238 . 1 1 89 89 LEU N N 15 126.892 0.065 . 1 . . . . 213 LEU N . 6602 1 239 . 1 1 90 90 GLU H H 1 8.554 0.02 . 1 . . . . 214 GLU H . 6602 1 240 . 1 1 90 90 GLU C C 13 175.513 0.2 . 1 . . . . 214 GLU C . 6602 1 241 . 1 1 90 90 GLU CA C 13 55.9 0.2 . 1 . . . . 214 GLU CA . 6602 1 242 . 1 1 90 90 GLU CB C 13 29.66 0.2 . 1 . . . . 214 GLU CB . 6602 1 243 . 1 1 90 90 GLU N N 15 117.782 0.065 . 1 . . . . 214 GLU N . 6602 1 244 . 1 1 91 91 TRP H H 1 8.732 0.02 . 1 . . . . 215 TRP H . 6602 1 245 . 1 1 91 91 TRP C C 13 176.651 0.2 . 1 . . . . 215 TRP C . 6602 1 246 . 1 1 91 91 TRP CA C 13 57.857 0.2 . 1 . . . . 215 TRP CA . 6602 1 247 . 1 1 91 91 TRP CB C 13 29.524 0.2 . 1 . . . . 215 TRP CB . 6602 1 248 . 1 1 91 91 TRP N N 15 120.216 0.065 . 1 . . . . 215 TRP N . 6602 1 249 . 1 1 92 92 ASN H H 1 8.105 0.02 . 1 . . . . 216 ASN H . 6602 1 250 . 1 1 92 92 ASN C C 13 173.833 0.2 . 1 . . . . 216 ASN C . 6602 1 251 . 1 1 92 92 ASN CA C 13 53.951 0.2 . 1 . . . . 216 ASN CA . 6602 1 252 . 1 1 92 92 ASN CB C 13 38.032 0.2 . 1 . . . . 216 ASN CB . 6602 1 253 . 1 1 92 92 ASN N N 15 117.948 0.065 . 1 . . . . 216 ASN N . 6602 1 254 . 1 1 93 93 LYS H H 1 7.456 0.02 . 1 . . . . 217 LYS H . 6602 1 255 . 1 1 93 93 LYS C C 13 177.339 0.2 . 1 . . . . 217 LYS C . 6602 1 256 . 1 1 93 93 LYS CA C 13 55.603 0.2 . 1 . . . . 217 LYS CA . 6602 1 257 . 1 1 93 93 LYS CB C 13 33.658 0.2 . 1 . . . . 217 LYS CB . 6602 1 258 . 1 1 93 93 LYS N N 15 118.293 0.065 . 1 . . . . 217 LYS N . 6602 1 259 . 1 1 94 94 GLY H H 1 8.765 0.02 . 1 . . . . 218 GLY H . 6602 1 260 . 1 1 94 94 GLY C C 13 174.649 0.2 . 1 . . . . 218 GLY C . 6602 1 261 . 1 1 94 94 GLY CA C 13 45.823 0.2 . 1 . . . . 218 GLY CA . 6602 1 262 . 1 1 94 94 GLY N N 15 111.887 0.065 . 1 . . . . 218 GLY N . 6602 1 263 . 1 1 95 95 ILE H H 1 10.38 0.02 . 1 . . . . 219 ILE H . 6602 1 264 . 1 1 95 95 ILE C C 13 179.523 0.2 . 1 . . . . 219 ILE C . 6602 1 265 . 1 1 95 95 ILE CA C 13 63.728 0.2 . 1 . . . . 219 ILE CA . 6602 1 266 . 1 1 95 95 ILE CB C 13 33.64 0.2 . 1 . . . . 219 ILE CB . 6602 1 267 . 1 1 95 95 ILE N N 15 125.808 0.065 . 1 . . . . 219 ILE N . 6602 1 268 . 1 1 96 96 VAL H H 1 9.686 0.02 . 1 . . . . 220 VAL H . 6602 1 269 . 1 1 96 96 VAL C C 13 175.744 0.2 . 1 . . . . 220 VAL C . 6602 1 270 . 1 1 96 96 VAL CA C 13 64.1 0.2 . 1 . . . . 220 VAL CA . 6602 1 271 . 1 1 96 96 VAL CB C 13 29.824 0.2 . 1 . . . . 220 VAL CB . 6602 1 272 . 1 1 96 96 VAL N N 15 119.028 0.065 . 1 . . . . 220 VAL N . 6602 1 273 . 1 1 97 97 GLY H H 1 6.953 0.02 . 1 . . . . 221 GLY H . 6602 1 274 . 1 1 97 97 GLY C C 13 176.643 0.2 . 1 . . . . 221 GLY C . 6602 1 275 . 1 1 97 97 GLY CA C 13 45.759 0.2 . 1 . . . . 221 GLY CA . 6602 1 276 . 1 1 97 97 GLY N N 15 108.004 0.065 . 1 . . . . 221 GLY N . 6602 1 277 . 1 1 98 98 HIS H H 1 8.266 0.02 . 1 . . . . 222 HIS H . 6602 1 278 . 1 1 98 98 HIS C C 13 177.649 0.2 . 1 . . . . 222 HIS C . 6602 1 279 . 1 1 98 98 HIS CA C 13 60.623 0.2 . 1 . . . . 222 HIS CA . 6602 1 280 . 1 1 98 98 HIS CB C 13 29.347 0.2 . 1 . . . . 222 HIS CB . 6602 1 281 . 1 1 98 98 HIS N N 15 124.96 0.065 . 1 . . . . 222 HIS N . 6602 1 282 . 1 1 99 99 VAL H H 1 8.38 0.02 . 1 . . . . 223 VAL H . 6602 1 283 . 1 1 99 99 VAL C C 13 178.643 0.2 . 1 . . . . 223 VAL C . 6602 1 284 . 1 1 99 99 VAL CA C 13 66.596 0.2 . 1 . . . . 223 VAL CA . 6602 1 285 . 1 1 99 99 VAL CB C 13 30.664 0.2 . 1 . . . . 223 VAL CB . 6602 1 286 . 1 1 99 99 VAL N N 15 119.982 0.065 . 1 . . . . 223 VAL N . 6602 1 287 . 1 1 100 100 ALA H H 1 8.101 0.02 . 1 . . . . 224 ALA H . 6602 1 288 . 1 1 100 100 ALA C C 13 176.957 0.2 . 1 . . . . 224 ALA C . 6602 1 289 . 1 1 100 100 ALA CA C 13 54.404 0.2 . 1 . . . . 224 ALA CA . 6602 1 290 . 1 1 100 100 ALA CB C 13 17.626 0.2 . 1 . . . . 224 ALA CB . 6602 1 291 . 1 1 100 100 ALA N N 15 119.526 0.065 . 1 . . . . 224 ALA N . 6602 1 292 . 1 1 101 101 ALA H H 1 7.392 0.02 . 1 . . . . 225 ALA H . 6602 1 293 . 1 1 101 101 ALA C C 13 179.381 0.2 . 1 . . . . 225 ALA C . 6602 1 294 . 1 1 101 101 ALA CA C 13 53.963 0.2 . 1 . . . . 225 ALA CA . 6602 1 295 . 1 1 101 101 ALA CB C 13 17.782 0.2 . 1 . . . . 225 ALA CB . 6602 1 296 . 1 1 101 101 ALA N N 15 114.997 0.065 . 1 . . . . 225 ALA N . 6602 1 297 . 1 1 102 102 PHE H H 1 8.347 0.02 . 1 . . . . 226 PHE H . 6602 1 298 . 1 1 102 102 PHE C C 13 177.955 0.2 . 1 . . . . 226 PHE C . 6602 1 299 . 1 1 102 102 PHE CA C 13 58.809 0.2 . 1 . . . . 226 PHE CA . 6602 1 300 . 1 1 102 102 PHE CB C 13 38.813 0.2 . 1 . . . . 226 PHE CB . 6602 1 301 . 1 1 102 102 PHE N N 15 113.537 0.065 . 1 . . . . 226 PHE N . 6602 1 302 . 1 1 103 103 GLY H H 1 8.634 0.02 . 1 . . . . 227 GLY H . 6602 1 303 . 1 1 103 103 GLY C C 13 172.44 0.2 . 1 . . . . 227 GLY C . 6602 1 304 . 1 1 103 103 GLY CA C 13 46.878 0.2 . 1 . . . . 227 GLY CA . 6602 1 305 . 1 1 103 103 GLY N N 15 108.064 0.065 . 1 . . . . 227 GLY N . 6602 1 306 . 1 1 104 104 GLU H H 1 7.32 0.02 . 1 . . . . 228 GLU H . 6602 1 307 . 1 1 104 104 GLU CA C 13 54.375 0.2 . 1 . . . . 228 GLU CA . 6602 1 308 . 1 1 104 104 GLU CB C 13 29.438 0.2 . 1 . . . . 228 GLU CB . 6602 1 309 . 1 1 104 104 GLU N N 15 117.499 0.065 . 1 . . . . 228 GLU N . 6602 1 310 . 1 1 105 105 PRO C C 13 175.556 0.2 . 1 . . . . 229 PRO C . 6602 1 311 . 1 1 105 105 PRO CA C 13 62.438 0.2 . 1 . . . . 229 PRO CA . 6602 1 312 . 1 1 105 105 PRO CB C 13 33.129 0.2 . 1 . . . . 229 PRO CB . 6602 1 313 . 1 1 106 106 LEU H H 1 8.676 0.02 . 1 . . . . 230 LEU H . 6602 1 314 . 1 1 106 106 LEU C C 13 174.223 0.2 . 1 . . . . 230 LEU C . 6602 1 315 . 1 1 106 106 LEU CA C 13 54.122 0.2 . 1 . . . . 230 LEU CA . 6602 1 316 . 1 1 106 106 LEU CB C 13 46.349 0.2 . 1 . . . . 230 LEU CB . 6602 1 317 . 1 1 106 106 LEU N N 15 117.917 0.065 . 1 . . . . 230 LEU N . 6602 1 318 . 1 1 107 107 ASN H H 1 8.497 0.02 . 1 . . . . 231 ASN H . 6602 1 319 . 1 1 107 107 ASN C C 13 174.866 0.2 . 1 . . . . 231 ASN C . 6602 1 320 . 1 1 107 107 ASN CA C 13 51.345 0.2 . 1 . . . . 231 ASN CA . 6602 1 321 . 1 1 107 107 ASN CB C 13 38.66 0.2 . 1 . . . . 231 ASN CB . 6602 1 322 . 1 1 107 107 ASN N N 15 120.899 0.065 . 1 . . . . 231 ASN N . 6602 1 323 . 1 1 108 108 ILE H H 1 9.756 0.02 . 1 . . . . 232 ILE H . 6602 1 324 . 1 1 108 108 ILE C C 13 177.248 0.2 . 1 . . . . 232 ILE C . 6602 1 325 . 1 1 108 108 ILE CA C 13 57.617 0.2 . 1 . . . . 232 ILE CA . 6602 1 326 . 1 1 108 108 ILE CB C 13 38.016 0.2 . 1 . . . . 232 ILE CB . 6602 1 327 . 1 1 108 108 ILE N N 15 124.792 0.065 . 1 . . . . 232 ILE N . 6602 1 328 . 1 1 109 109 LYS H H 1 9.103 0.02 . 1 . . . . 233 LYS H . 6602 1 329 . 1 1 109 109 LYS C C 13 175.3 0.2 . 1 . . . . 233 LYS C . 6602 1 330 . 1 1 109 109 LYS CA C 13 59.161 0.2 . 1 . . . . 233 LYS CA . 6602 1 331 . 1 1 109 109 LYS CB C 13 32.1 0.2 . 1 . . . . 233 LYS CB . 6602 1 332 . 1 1 109 109 LYS N N 15 130.218 0.065 . 1 . . . . 233 LYS N . 6602 1 333 . 1 1 110 110 ASP H H 1 7.487 0.02 . 1 . . . . 234 ASP H . 6602 1 334 . 1 1 110 110 ASP C C 13 176.983 0.2 . 1 . . . . 234 ASP C . 6602 1 335 . 1 1 110 110 ASP CA C 13 52.816 0.2 . 1 . . . . 234 ASP CA . 6602 1 336 . 1 1 110 110 ASP CB C 13 40.827 0.2 . 1 . . . . 234 ASP CB . 6602 1 337 . 1 1 110 110 ASP N N 15 114.909 0.065 . 1 . . . . 234 ASP N . 6602 1 338 . 1 1 111 111 ALA H H 1 9.608 0.02 . 1 . . . . 235 ALA H . 6602 1 339 . 1 1 111 111 ALA C C 13 177.247 0.2 . 1 . . . . 235 ALA C . 6602 1 340 . 1 1 111 111 ALA CA C 13 55.989 0.2 . 1 . . . . 235 ALA CA . 6602 1 341 . 1 1 111 111 ALA CB C 13 16.237 0.2 . 1 . . . . 235 ALA CB . 6602 1 342 . 1 1 111 111 ALA N N 15 130.904 0.065 . 1 . . . . 235 ALA N . 6602 1 343 . 1 1 112 112 TYR H H 1 8.002 0.02 . 1 . . . . 236 TYR H . 6602 1 344 . 1 1 112 112 TYR C C 13 177.681 0.2 . 1 . . . . 236 TYR C . 6602 1 345 . 1 1 112 112 TYR CA C 13 61.59 0.2 . 1 . . . . 236 TYR CA . 6602 1 346 . 1 1 112 112 TYR CB C 13 36.779 0.2 . 1 . . . . 236 TYR CB . 6602 1 347 . 1 1 112 112 TYR N N 15 110.264 0.065 . 1 . . . . 236 TYR N . 6602 1 348 . 1 1 113 113 GLU H H 1 7.626 0.02 . 1 . . . . 237 GLU H . 6602 1 349 . 1 1 113 113 GLU C C 13 175.848 0.2 . 1 . . . . 237 GLU C . 6602 1 350 . 1 1 113 113 GLU CA C 13 55.533 0.2 . 1 . . . . 237 GLU CA . 6602 1 351 . 1 1 113 113 GLU CB C 13 29.801 0.2 . 1 . . . . 237 GLU CB . 6602 1 352 . 1 1 113 113 GLU N N 15 116.841 0.065 . 1 . . . . 237 GLU N . 6602 1 353 . 1 1 114 114 ASP H H 1 8.032 0.02 . 1 . . . . 238 ASP H . 6602 1 354 . 1 1 114 114 ASP CA C 13 51.572 0.2 . 1 . . . . 238 ASP CA . 6602 1 355 . 1 1 114 114 ASP CB C 13 44.204 0.2 . 1 . . . . 238 ASP CB . 6602 1 356 . 1 1 114 114 ASP N N 15 124.068 0.065 . 1 . . . . 238 ASP N . 6602 1 357 . 1 1 115 115 PRO C C 13 177.33 0.2 . 1 . . . . 239 PRO C . 6602 1 358 . 1 1 116 116 ARG H H 1 9.255 0.02 . 1 . . . . 240 ARG H . 6602 1 359 . 1 1 116 116 ARG C C 13 176.312 0.2 . 1 . . . . 240 ARG C . 6602 1 360 . 1 1 116 116 ARG CA C 13 56.312 0.2 . 1 . . . . 240 ARG CA . 6602 1 361 . 1 1 116 116 ARG CB C 13 30.189 0.2 . 1 . . . . 240 ARG CB . 6602 1 362 . 1 1 116 116 ARG N N 15 117.881 0.065 . 1 . . . . 240 ARG N . 6602 1 363 . 1 1 117 117 PHE H H 1 7.435 0.02 . 1 . . . . 241 PHE H . 6602 1 364 . 1 1 117 117 PHE C C 13 174.82 0.2 . 1 . . . . 241 PHE C . 6602 1 365 . 1 1 117 117 PHE CA C 13 56.989 0.2 . 1 . . . . 241 PHE CA . 6602 1 366 . 1 1 117 117 PHE CB C 13 40.645 0.2 . 1 . . . . 241 PHE CB . 6602 1 367 . 1 1 117 117 PHE N N 15 117.597 0.065 . 1 . . . . 241 PHE N . 6602 1 368 . 1 1 118 118 ASN H H 1 8.886 0.02 . 1 . . . . 242 ASN H . 6602 1 369 . 1 1 118 118 ASN C C 13 176.162 0.2 . 1 . . . . 242 ASN C . 6602 1 370 . 1 1 118 118 ASN CA C 13 50.799 0.2 . 1 . . . . 242 ASN CA . 6602 1 371 . 1 1 118 118 ASN CB C 13 37.863 0.2 . 1 . . . . 242 ASN CB . 6602 1 372 . 1 1 118 118 ASN N N 15 127.734 0.065 . 1 . . . . 242 ASN N . 6602 1 373 . 1 1 119 119 ALA H H 1 7.96 0.02 . 1 . . . . 243 ALA H . 6602 1 374 . 1 1 119 119 ALA C C 13 177.623 0.2 . 1 . . . . 243 ALA C . 6602 1 375 . 1 1 119 119 ALA CA C 13 52.841 0.2 . 1 . . . . 243 ALA CA . 6602 1 376 . 1 1 119 119 ALA CB C 13 17.84 0.2 . 1 . . . . 243 ALA CB . 6602 1 377 . 1 1 119 119 ALA N N 15 125.271 0.065 . 1 . . . . 243 ALA N . 6602 1 378 . 1 1 120 120 GLU H H 1 7.761 0.02 . 1 . . . . 244 GLU H . 6602 1 379 . 1 1 120 120 GLU C C 13 178.505 0.2 . 1 . . . . 244 GLU C . 6602 1 380 . 1 1 120 120 GLU CA C 13 59.029 0.2 . 1 . . . . 244 GLU CA . 6602 1 381 . 1 1 120 120 GLU CB C 13 29.23 0.2 . 1 . . . . 244 GLU CB . 6602 1 382 . 1 1 120 120 GLU N N 15 115.675 0.065 . 1 . . . . 244 GLU N . 6602 1 383 . 1 1 121 121 VAL H H 1 6.777 0.02 . 1 . . . . 245 VAL H . 6602 1 384 . 1 1 121 121 VAL C C 13 178.196 0.2 . 1 . . . . 245 VAL C . 6602 1 385 . 1 1 121 121 VAL CA C 13 67.323 0.2 . 1 . . . . 245 VAL CA . 6602 1 386 . 1 1 121 121 VAL CB C 13 29.386 0.2 . 1 . . . . 245 VAL CB . 6602 1 387 . 1 1 121 121 VAL N N 15 118.102 0.065 . 1 . . . . 245 VAL N . 6602 1 388 . 1 1 122 122 ASP H H 1 9.798 0.02 . 1 . . . . 246 ASP H . 6602 1 389 . 1 1 122 122 ASP C C 13 179.869 0.2 . 1 . . . . 246 ASP C . 6602 1 390 . 1 1 122 122 ASP CA C 13 56.977 0.2 . 1 . . . . 246 ASP CA . 6602 1 391 . 1 1 122 122 ASP CB C 13 39.697 0.2 . 1 . . . . 246 ASP CB . 6602 1 392 . 1 1 122 122 ASP N N 15 124.72 0.065 . 1 . . . . 246 ASP N . 6602 1 393 . 1 1 123 123 GLN H H 1 7.717 0.02 . 1 . . . . 247 GLN H . 6602 1 394 . 1 1 123 123 GLN C C 13 178.315 0.2 . 1 . . . . 247 GLN C . 6602 1 395 . 1 1 123 123 GLN CA C 13 58.677 0.2 . 1 . . . . 247 GLN CA . 6602 1 396 . 1 1 123 123 GLN CB C 13 27.543 0.2 . 1 . . . . 247 GLN CB . 6602 1 397 . 1 1 123 123 GLN N N 15 116.41 0.065 . 1 . . . . 247 GLN N . 6602 1 398 . 1 1 124 124 ILE H H 1 8.03 0.02 . 1 . . . . 248 ILE H . 6602 1 399 . 1 1 124 124 ILE C C 13 178.666 0.2 . 1 . . . . 248 ILE C . 6602 1 400 . 1 1 124 124 ILE CA C 13 63.763 0.2 . 1 . . . . 248 ILE CA . 6602 1 401 . 1 1 124 124 ILE CB C 13 38.375 0.2 . 1 . . . . 248 ILE CB . 6602 1 402 . 1 1 124 124 ILE N N 15 118.772 0.065 . 1 . . . . 248 ILE N . 6602 1 403 . 1 1 125 125 THR H H 1 9.348 0.02 . 1 . . . . 249 THR H . 6602 1 404 . 1 1 125 125 THR C C 13 177.959 0.2 . 1 . . . . 249 THR C . 6602 1 405 . 1 1 125 125 THR CA C 13 63.506 0.2 . 1 . . . . 249 THR CA . 6602 1 406 . 1 1 125 125 THR CB C 13 70.237 0.2 . 1 . . . . 249 THR CB . 6602 1 407 . 1 1 125 125 THR N N 15 111.315 0.065 . 1 . . . . 249 THR N . 6602 1 408 . 1 1 126 126 GLY H H 1 8.682 0.02 . 1 . . . . 250 GLY H . 6602 1 409 . 1 1 126 126 GLY C C 13 173.223 0.2 . 1 . . . . 250 GLY C . 6602 1 410 . 1 1 126 126 GLY CA C 13 45.742 0.2 . 1 . . . . 250 GLY CA . 6602 1 411 . 1 1 126 126 GLY N N 15 111.762 0.065 . 1 . . . . 250 GLY N . 6602 1 412 . 1 1 127 127 TYR H H 1 8.569 0.02 . 1 . . . . 251 TYR H . 6602 1 413 . 1 1 127 127 TYR C C 13 172.592 0.2 . 1 . . . . 251 TYR C . 6602 1 414 . 1 1 127 127 TYR CA C 13 57.837 0.2 . 1 . . . . 251 TYR CA . 6602 1 415 . 1 1 127 127 TYR CB C 13 39.783 0.2 . 1 . . . . 251 TYR CB . 6602 1 416 . 1 1 127 127 TYR N N 15 125.35 0.065 . 1 . . . . 251 TYR N . 6602 1 417 . 1 1 128 128 LYS H H 1 6.386 0.02 . 1 . . . . 252 LYS H . 6602 1 418 . 1 1 128 128 LYS C C 13 174.992 0.2 . 1 . . . . 252 LYS C . 6602 1 419 . 1 1 128 128 LYS CA C 13 53.869 0.2 . 1 . . . . 252 LYS CA . 6602 1 420 . 1 1 128 128 LYS CB C 13 32.384 0.2 . 1 . . . . 252 LYS CB . 6602 1 421 . 1 1 128 128 LYS N N 15 122.757 0.065 . 1 . . . . 252 LYS N . 6602 1 422 . 1 1 129 129 THR H H 1 11.106 0.02 . 1 . . . . 253 THR H . 6602 1 423 . 1 1 129 129 THR C C 13 172.917 0.2 . 1 . . . . 253 THR C . 6602 1 424 . 1 1 129 129 THR CA C 13 65.882 0.2 . 1 . . . . 253 THR CA . 6602 1 425 . 1 1 129 129 THR CB C 13 67.671 0.2 . 1 . . . . 253 THR CB . 6602 1 426 . 1 1 129 129 THR N N 15 130.501 0.065 . 1 . . . . 253 THR N . 6602 1 427 . 1 1 130 130 GLN H H 1 10.073 0.02 . 1 . . . . 254 GLN H . 6602 1 428 . 1 1 130 130 GLN C C 13 173.96 0.2 . 1 . . . . 254 GLN C . 6602 1 429 . 1 1 130 130 GLN CA C 13 57.143 0.2 . 1 . . . . 254 GLN CA . 6602 1 430 . 1 1 130 130 GLN CB C 13 29.687 0.2 . 1 . . . . 254 GLN CB . 6602 1 431 . 1 1 130 130 GLN N N 15 127.181 0.065 . 1 . . . . 254 GLN N . 6602 1 432 . 1 1 131 131 SER H H 1 8.198 0.02 . 1 . . . . 255 SER H . 6602 1 433 . 1 1 131 131 SER C C 13 174.821 0.2 . 1 . . . . 255 SER C . 6602 1 434 . 1 1 131 131 SER CA C 13 55.795 0.2 . 1 . . . . 255 SER CA . 6602 1 435 . 1 1 131 131 SER CB C 13 65.167 0.2 . 1 . . . . 255 SER CB . 6602 1 436 . 1 1 131 131 SER N N 15 111.483 0.065 . 1 . . . . 255 SER N . 6602 1 437 . 1 1 132 132 ILE H H 1 8.812 0.02 . 1 . . . . 256 ILE H . 6602 1 438 . 1 1 132 132 ILE C C 13 173.038 0.2 . 1 . . . . 256 ILE C . 6602 1 439 . 1 1 132 132 ILE CA C 13 60.769 0.2 . 1 . . . . 256 ILE CA . 6602 1 440 . 1 1 132 132 ILE CB C 13 43.845 0.2 . 1 . . . . 256 ILE CB . 6602 1 441 . 1 1 132 132 ILE N N 15 118.509 0.065 . 1 . . . . 256 ILE N . 6602 1 442 . 1 1 133 133 LEU H H 1 9.012 0.02 . 1 . . . . 257 LEU H . 6602 1 443 . 1 1 133 133 LEU C C 13 174.668 0.2 . 1 . . . . 257 LEU C . 6602 1 444 . 1 1 133 133 LEU CA C 13 53.375 0.2 . 1 . . . . 257 LEU CA . 6602 1 445 . 1 1 133 133 LEU CB C 13 42.332 0.2 . 1 . . . . 257 LEU CB . 6602 1 446 . 1 1 133 133 LEU N N 15 128.77 0.065 . 1 . . . . 257 LEU N . 6602 1 447 . 1 1 134 134 CYS H H 1 9.389 0.02 . 1 . . . . 258 CYS H . 6602 1 448 . 1 1 134 134 CYS C C 13 172.588 0.2 . 1 . . . . 258 CYS C . 6602 1 449 . 1 1 134 134 CYS CA C 13 56.658 0.2 . 1 . . . . 258 CYS CA . 6602 1 450 . 1 1 134 134 CYS CB C 13 28.575 0.2 . 1 . . . . 258 CYS CB . 6602 1 451 . 1 1 134 134 CYS N N 15 127.29 0.065 . 1 . . . . 258 CYS N . 6602 1 452 . 1 1 135 135 MET H H 1 9.178 0.02 . 1 . . . . 259 MET H . 6602 1 453 . 1 1 135 135 MET CA C 13 51.727 0.2 . 1 . . . . 259 MET CA . 6602 1 454 . 1 1 135 135 MET CB C 13 34.84 0.2 . 1 . . . . 259 MET CB . 6602 1 455 . 1 1 135 135 MET N N 15 125.403 0.065 . 1 . . . . 259 MET N . 6602 1 456 . 1 1 137 137 ILE C C 13 175.147 0.2 . 1 . . . . 261 ILE C . 6602 1 457 . 1 1 137 137 ILE CA C 13 60.709 0.2 . 1 . . . . 261 ILE CA . 6602 1 458 . 1 1 137 137 ILE CB C 13 38.727 0.2 . 1 . . . . 261 ILE CB . 6602 1 459 . 1 1 138 138 LYS H H 1 8.749 0.02 . 1 . . . . 262 LYS H . 6602 1 460 . 1 1 138 138 LYS C C 13 176.447 0.2 . 1 . . . . 262 LYS C . 6602 1 461 . 1 1 138 138 LYS CA C 13 54.446 0.2 . 1 . . . . 262 LYS CA . 6602 1 462 . 1 1 138 138 LYS CB C 13 35.448 0.2 . 1 . . . . 262 LYS CB . 6602 1 463 . 1 1 138 138 LYS N N 15 125.951 0.065 . 1 . . . . 262 LYS N . 6602 1 464 . 1 1 139 139 ASN H H 1 8.43 0.02 . 1 . . . . 263 ASN H . 6602 1 465 . 1 1 139 139 ASN CA C 13 50.592 0.2 . 1 . . . . 263 ASN CA . 6602 1 466 . 1 1 139 139 ASN CB C 13 38.971 0.2 . 1 . . . . 263 ASN CB . 6602 1 467 . 1 1 139 139 ASN N N 15 117.298 0.065 . 1 . . . . 263 ASN N . 6602 1 468 . 1 1 142 142 GLU C C 13 175.619 0.2 . 1 . . . . 266 GLU C . 6602 1 469 . 1 1 142 142 GLU CA C 13 58.497 0.2 . 1 . . . . 266 GLU CA . 6602 1 470 . 1 1 142 142 GLU CB C 13 28.752 0.2 . 1 . . . . 266 GLU CB . 6602 1 471 . 1 1 143 143 GLU H H 1 7.279 0.02 . 1 . . . . 267 GLU H . 6602 1 472 . 1 1 143 143 GLU C C 13 176.61 0.2 . 1 . . . . 267 GLU C . 6602 1 473 . 1 1 143 143 GLU CA C 13 55.09 0.2 . 1 . . . . 267 GLU CA . 6602 1 474 . 1 1 143 143 GLU CB C 13 29.111 0.2 . 1 . . . . 267 GLU CB . 6602 1 475 . 1 1 143 143 GLU N N 15 118.962 0.065 . 1 . . . . 267 GLU N . 6602 1 476 . 1 1 144 144 VAL H H 1 9.002 0.02 . 1 . . . . 268 VAL H . 6602 1 477 . 1 1 144 144 VAL C C 13 176.449 0.2 . 1 . . . . 268 VAL C . 6602 1 478 . 1 1 144 144 VAL CA C 13 64.128 0.2 . 1 . . . . 268 VAL CA . 6602 1 479 . 1 1 144 144 VAL CB C 13 30.511 0.2 . 1 . . . . 268 VAL CB . 6602 1 480 . 1 1 144 144 VAL N N 15 122.634 0.065 . 1 . . . . 268 VAL N . 6602 1 481 . 1 1 145 145 VAL H H 1 9.019 0.02 . 1 . . . . 269 VAL H . 6602 1 482 . 1 1 145 145 VAL C C 13 176.394 0.2 . 1 . . . . 269 VAL C . 6602 1 483 . 1 1 145 145 VAL CA C 13 61.285 0.2 . 1 . . . . 269 VAL CA . 6602 1 484 . 1 1 145 145 VAL CB C 13 31.86 0.2 . 1 . . . . 269 VAL CB . 6602 1 485 . 1 1 145 145 VAL N N 15 121.225 0.065 . 1 . . . . 269 VAL N . 6602 1 486 . 1 1 146 146 GLY H H 1 8.246 0.02 . 1 . . . . 270 GLY H . 6602 1 487 . 1 1 146 146 GLY C C 13 169.853 0.2 . 1 . . . . 270 GLY C . 6602 1 488 . 1 1 146 146 GLY CA C 13 45.231 0.2 . 1 . . . . 270 GLY CA . 6602 1 489 . 1 1 146 146 GLY N N 15 108.303 0.065 . 1 . . . . 270 GLY N . 6602 1 490 . 1 1 147 147 VAL H H 1 9.78 0.02 . 1 . . . . 271 VAL H . 6602 1 491 . 1 1 147 147 VAL C C 13 173.004 0.2 . 1 . . . . 271 VAL C . 6602 1 492 . 1 1 147 147 VAL CA C 13 61.435 0.2 . 1 . . . . 271 VAL CA . 6602 1 493 . 1 1 147 147 VAL CB C 13 35.756 0.2 . 1 . . . . 271 VAL CB . 6602 1 494 . 1 1 147 147 VAL N N 15 118.679 0.065 . 1 . . . . 271 VAL N . 6602 1 495 . 1 1 148 148 ALA H H 1 9.201 0.02 . 1 . . . . 272 ALA H . 6602 1 496 . 1 1 148 148 ALA C C 13 176.531 0.2 . 1 . . . . 272 ALA C . 6602 1 497 . 1 1 148 148 ALA CA C 13 49.89 0.2 . 1 . . . . 272 ALA CA . 6602 1 498 . 1 1 148 148 ALA CB C 13 24.138 0.2 . 1 . . . . 272 ALA CB . 6602 1 499 . 1 1 148 148 ALA N N 15 128.665 0.065 . 1 . . . . 272 ALA N . 6602 1 500 . 1 1 149 149 GLN H H 1 9.383 0.02 . 1 . . . . 273 GLN H . 6602 1 501 . 1 1 149 149 GLN C C 13 173.578 0.2 . 1 . . . . 273 GLN C . 6602 1 502 . 1 1 149 149 GLN CA C 13 55.426 0.2 . 1 . . . . 273 GLN CA . 6602 1 503 . 1 1 149 149 GLN CB C 13 31.858 0.2 . 1 . . . . 273 GLN CB . 6602 1 504 . 1 1 149 149 GLN N N 15 119.289 0.065 . 1 . . . . 273 GLN N . 6602 1 505 . 1 1 150 150 ALA H H 1 8.757 0.02 . 1 . . . . 274 ALA H . 6602 1 506 . 1 1 150 150 ALA C C 13 175.179 0.2 . 1 . . . . 274 ALA C . 6602 1 507 . 1 1 150 150 ALA CA C 13 50.092 0.2 . 1 . . . . 274 ALA CA . 6602 1 508 . 1 1 150 150 ALA CB C 13 20.636 0.2 . 1 . . . . 274 ALA CB . 6602 1 509 . 1 1 150 150 ALA N N 15 123.222 0.065 . 1 . . . . 274 ALA N . 6602 1 510 . 1 1 151 151 ILE H H 1 8.822 0.02 . 1 . . . . 275 ILE H . 6602 1 511 . 1 1 151 151 ILE C C 13 175.537 0.2 . 1 . . . . 275 ILE C . 6602 1 512 . 1 1 151 151 ILE CA C 13 58.923 0.2 . 1 . . . . 275 ILE CA . 6602 1 513 . 1 1 151 151 ILE CB C 13 38.989 0.2 . 1 . . . . 275 ILE CB . 6602 1 514 . 1 1 151 151 ILE N N 15 121.328 0.065 . 1 . . . . 275 ILE N . 6602 1 515 . 1 1 152 152 ASN H H 1 9.455 0.02 . 1 . . . . 276 ASN H . 6602 1 516 . 1 1 152 152 ASN C C 13 173.218 0.2 . 1 . . . . 276 ASN C . 6602 1 517 . 1 1 152 152 ASN CA C 13 53.539 0.2 . 1 . . . . 276 ASN CA . 6602 1 518 . 1 1 152 152 ASN CB C 13 34.842 0.2 . 1 . . . . 276 ASN CB . 6602 1 519 . 1 1 152 152 ASN N N 15 121.278 0.065 . 1 . . . . 276 ASN N . 6602 1 520 . 1 1 153 153 LYS H H 1 6.656 0.02 . 1 . . . . 277 LYS H . 6602 1 521 . 1 1 153 153 LYS C C 13 176.543 0.2 . 1 . . . . 277 LYS C . 6602 1 522 . 1 1 153 153 LYS CA C 13 56.394 0.2 . 1 . . . . 277 LYS CA . 6602 1 523 . 1 1 153 153 LYS CB C 13 30.748 0.2 . 1 . . . . 277 LYS CB . 6602 1 524 . 1 1 153 153 LYS N N 15 123.391 0.065 . 1 . . . . 277 LYS N . 6602 1 525 . 1 1 154 154 LYS H H 1 8.93 0.02 . 1 . . . . 278 LYS H . 6602 1 526 . 1 1 154 154 LYS CA C 13 56.316 0.2 . 1 . . . . 278 LYS CA . 6602 1 527 . 1 1 154 154 LYS CB C 13 31.157 0.2 . 1 . . . . 278 LYS CB . 6602 1 528 . 1 1 154 154 LYS N N 15 128.289 0.065 . 1 . . . . 278 LYS N . 6602 1 529 . 1 1 155 155 SER H H 1 8.097 0.02 . 1 . . . . 279 SER H . 6602 1 530 . 1 1 155 155 SER CA C 13 57.886 0.2 . 1 . . . . 279 SER CA . 6602 1 531 . 1 1 155 155 SER CB C 13 63.939 0.2 . 1 . . . . 279 SER CB . 6602 1 532 . 1 1 155 155 SER N N 15 115.469 0.065 . 1 . . . . 279 SER N . 6602 1 533 . 1 1 156 156 GLY C C 13 172.961 0.2 . 1 . . . . 280 GLY C . 6602 1 534 . 1 1 157 157 ASN H H 1 8.061 0.02 . 1 . . . . 281 ASN H . 6602 1 535 . 1 1 157 157 ASN CA C 13 53.802 0.2 . 1 . . . . 281 ASN CA . 6602 1 536 . 1 1 157 157 ASN CB C 13 39.315 0.2 . 1 . . . . 281 ASN CB . 6602 1 537 . 1 1 157 157 ASN N N 15 123.647 0.065 . 1 . . . . 281 ASN N . 6602 1 538 . 1 1 158 158 GLY C C 13 174.92 0.2 . 1 . . . . 282 GLY C . 6602 1 539 . 1 1 159 159 GLY H H 1 8.089 0.02 . 1 . . . . 283 GLY H . 6602 1 540 . 1 1 159 159 GLY C C 13 173.485 0.2 . 1 . . . . 283 GLY C . 6602 1 541 . 1 1 159 159 GLY CA C 13 45.556 0.2 . 1 . . . . 283 GLY CA . 6602 1 542 . 1 1 159 159 GLY N N 15 107.293 0.065 . 1 . . . . 283 GLY N . 6602 1 543 . 1 1 160 160 THR H H 1 7.728 0.02 . 1 . . . . 284 THR H . 6602 1 544 . 1 1 160 160 THR CA C 13 59.894 0.2 . 1 . . . . 284 THR CA . 6602 1 545 . 1 1 160 160 THR CB C 13 69.519 0.2 . 1 . . . . 284 THR CB . 6602 1 546 . 1 1 160 160 THR N N 15 110.541 0.065 . 1 . . . . 284 THR N . 6602 1 547 . 1 1 161 161 PHE H H 1 8.358 0.02 . 1 . . . . 285 PHE H . 6602 1 548 . 1 1 161 161 PHE C C 13 177.542 0.2 . 1 . . . . 285 PHE C . 6602 1 549 . 1 1 161 161 PHE CA C 13 59.539 0.2 . 1 . . . . 285 PHE CA . 6602 1 550 . 1 1 161 161 PHE CB C 13 37.824 0.2 . 1 . . . . 285 PHE CB . 6602 1 551 . 1 1 161 161 PHE N N 15 118.997 0.065 . 1 . . . . 285 PHE N . 6602 1 552 . 1 1 162 162 THR H H 1 9.779 0.02 . 1 . . . . 286 THR H . 6602 1 553 . 1 1 162 162 THR C C 13 175.355 0.2 . 1 . . . . 286 THR C . 6602 1 554 . 1 1 162 162 THR CA C 13 60.442 0.2 . 1 . . . . 286 THR CA . 6602 1 555 . 1 1 162 162 THR CB C 13 71.985 0.2 . 1 . . . . 286 THR CB . 6602 1 556 . 1 1 162 162 THR N N 15 116.543 0.065 . 1 . . . . 286 THR N . 6602 1 557 . 1 1 163 163 GLU H H 1 8.981 0.02 . 1 . . . . 287 GLU H . 6602 1 558 . 1 1 163 163 GLU C C 13 178.753 0.2 . 1 . . . . 287 GLU C . 6602 1 559 . 1 1 163 163 GLU CA C 13 59.504 0.2 . 1 . . . . 287 GLU CA . 6602 1 560 . 1 1 163 163 GLU CB C 13 28.503 0.2 . 1 . . . . 287 GLU CB . 6602 1 561 . 1 1 163 163 GLU N N 15 119.283 0.065 . 1 . . . . 287 GLU N . 6602 1 562 . 1 1 164 164 LYS H H 1 8.041 0.02 . 1 . . . . 288 LYS H . 6602 1 563 . 1 1 164 164 LYS C C 13 176.118 0.2 . 1 . . . . 288 LYS C . 6602 1 564 . 1 1 164 164 LYS CA C 13 55.362 0.2 . 1 . . . . 288 LYS CA . 6602 1 565 . 1 1 164 164 LYS CB C 13 31.65 0.2 . 1 . . . . 288 LYS CB . 6602 1 566 . 1 1 164 164 LYS N N 15 120.788 0.065 . 1 . . . . 288 LYS N . 6602 1 567 . 1 1 165 165 ASP H H 1 8.7 0.02 . 1 . . . . 289 ASP H . 6602 1 568 . 1 1 165 165 ASP CA C 13 52.646 0.2 . 1 . . . . 289 ASP CA . 6602 1 569 . 1 1 165 165 ASP CB C 13 41.947 0.2 . 1 . . . . 289 ASP CB . 6602 1 570 . 1 1 165 165 ASP N N 15 123.544 0.065 . 1 . . . . 289 ASP N . 6602 1 571 . 1 1 183 183 ALA C C 13 171.566 0.2 . 1 . . . . 307 ALA C . 6602 1 572 . 1 1 183 183 ALA CA C 13 57.055 0.2 . 1 . . . . 307 ALA CA . 6602 1 573 . 1 1 183 183 ALA CB C 13 17.783 0.2 . 1 . . . . 307 ALA CB . 6602 1 574 . 1 1 184 184 GLN H H 1 8.192 0.02 . 1 . . . . 308 GLN H . 6602 1 575 . 1 1 184 184 GLN C C 13 176.449 0.2 . 1 . . . . 308 GLN C . 6602 1 576 . 1 1 184 184 GLN CA C 13 54.403 0.2 . 1 . . . . 308 GLN CA . 6602 1 577 . 1 1 184 184 GLN CB C 13 32.344 0.2 . 1 . . . . 308 GLN CB . 6602 1 578 . 1 1 184 184 GLN N N 15 119.395 0.065 . 1 . . . . 308 GLN N . 6602 1 579 . 1 1 185 185 LEU H H 1 7.803 0.02 . 1 . . . . 309 LEU H . 6602 1 580 . 1 1 185 185 LEU CA C 13 53.518 0.2 . 1 . . . . 309 LEU CA . 6602 1 581 . 1 1 185 185 LEU CB C 13 45.09 0.2 . 1 . . . . 309 LEU CB . 6602 1 582 . 1 1 185 185 LEU N N 15 115.28 0.065 . 1 . . . . 309 LEU N . 6602 1 583 . 1 1 189 189 SER C C 13 175.263 0.2 . 1 . . . . 313 SER C . 6602 1 584 . 1 1 190 190 LEU H H 1 8.089 0.02 . 1 . . . . 314 LEU H . 6602 1 585 . 1 1 190 190 LEU C C 13 177.913 0.2 . 1 . . . . 314 LEU C . 6602 1 586 . 1 1 190 190 LEU CA C 13 56.052 0.2 . 1 . . . . 314 LEU CA . 6602 1 587 . 1 1 190 190 LEU CB C 13 41.26 0.2 . 1 . . . . 314 LEU CB . 6602 1 588 . 1 1 190 190 LEU N N 15 122.638 0.065 . 1 . . . . 314 LEU N . 6602 1 589 . 1 1 191 191 LEU H H 1 8.013 0.02 . 1 . . . . 315 LEU H . 6602 1 590 . 1 1 191 191 LEU C C 13 177.952 0.2 . 1 . . . . 315 LEU C . 6602 1 591 . 1 1 191 191 LEU CA C 13 55.887 0.2 . 1 . . . . 315 LEU CA . 6602 1 592 . 1 1 191 191 LEU CB C 13 41.26 0.2 . 1 . . . . 315 LEU CB . 6602 1 593 . 1 1 191 191 LEU N N 15 120.095 0.065 . 1 . . . . 315 LEU N . 6602 1 594 . 1 1 192 192 GLU H H 1 8.237 0.02 . 1 . . . . 316 GLU H . 6602 1 595 . 1 1 192 192 GLU CA C 13 57.104 0.2 . 1 . . . . 316 GLU CA . 6602 1 596 . 1 1 192 192 GLU CB C 13 29.423 0.2 . 1 . . . . 316 GLU CB . 6602 1 597 . 1 1 192 192 GLU N N 15 119.632 0.065 . 1 . . . . 316 GLU N . 6602 1 stop_ save_