data_30077 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural model of a apo G-protein alpha subunit determined with NMR residual dipolar couplings and SAXS ; _BMRB_accession_number 30077 _BMRB_flat_file_name bmr30077.str _Entry_type original _Submission_date 2016-05-07 _Accession_date 2016-05-07 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Goricanec D. . . 2 Stehle R. . . 3 Grigoriu S. . . 4 Wagner G. . . 5 Hagn F. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 244 "15N chemical shifts" 244 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-11-09 update BMRB 'update entry citation' 2016-06-24 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 30078 'Structural Model of a Protein alpha subunit in complex with GDP obtained with SAXS and NMR residual couplings' stop_ _Original_release_date 2016-06-24 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Conformational dynamics of a G-protein alpha subunit is tightly regulated by nucleotide binding ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27298341 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Goricanec D. . . 2 Stehle R. . . 3 Egloff P. . . 4 Grigori S. . . 5 Plueckthun A. . . 6 Wagner G. . . 7 Hagn F. . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 113 _Journal_issue 26 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first E3629 _Page_last E3638 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Guanine nucleotide-binding protein G(i) subunit alpha-1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Guanine nucleotide-binding protein G(i) subunit alpha-1' _Molecular_mass 37247.414 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 326 _Mol_residue_sequence ; GASREVKLLLLGAGESGKST IVKQMKIIHEAGYSEEECKQ YKAVVYSNTIQSIIAIIRAM GRLKIDFGDSARADDARQLF VLAGAAEEGFMTAELAGVIK RLWKDSGVQACFNRSREYQL NDSAAYYLNDLDRIAQPNYI PTQQDVLRTRVKTTGIVETH FTFKDLHFKMFDVGGQRSER KKWIHCFEGVAAIIFCVALS DYDLVLAEDEEMNRMHESMK LFDSICNNKWFTDTSIILFL NKKDLFEEKIKKSPLTICYQ EYAGSNTYEEAAAYIQCQFE DLNKRKDTKEIYTHFTCATD TKNVQFVFDAVTDVIIKNNL KDCGLF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 29 GLY 2 30 ALA 3 31 SER 4 32 ARG 5 33 GLU 6 34 VAL 7 35 LYS 8 36 LEU 9 37 LEU 10 38 LEU 11 39 LEU 12 40 GLY 13 41 ALA 14 42 GLY 15 43 GLU 16 44 SER 17 45 GLY 18 46 LYS 19 47 SER 20 48 THR 21 49 ILE 22 50 VAL 23 51 LYS 24 52 GLN 25 53 MET 26 54 LYS 27 55 ILE 28 56 ILE 29 57 HIS 30 58 GLU 31 59 ALA 32 60 GLY 33 61 TYR 34 62 SER 35 63 GLU 36 64 GLU 37 65 GLU 38 66 CYS 39 67 LYS 40 68 GLN 41 69 TYR 42 70 LYS 43 71 ALA 44 72 VAL 45 73 VAL 46 74 TYR 47 75 SER 48 76 ASN 49 77 THR 50 78 ILE 51 79 GLN 52 80 SER 53 81 ILE 54 82 ILE 55 83 ALA 56 84 ILE 57 85 ILE 58 86 ARG 59 87 ALA 60 88 MET 61 89 GLY 62 90 ARG 63 91 LEU 64 92 LYS 65 93 ILE 66 94 ASP 67 95 PHE 68 96 GLY 69 97 ASP 70 98 SER 71 99 ALA 72 100 ARG 73 101 ALA 74 102 ASP 75 103 ASP 76 104 ALA 77 105 ARG 78 106 GLN 79 107 LEU 80 108 PHE 81 109 VAL 82 110 LEU 83 111 ALA 84 112 GLY 85 113 ALA 86 114 ALA 87 115 GLU 88 116 GLU 89 117 GLY 90 118 PHE 91 119 MET 92 120 THR 93 121 ALA 94 122 GLU 95 123 LEU 96 124 ALA 97 125 GLY 98 126 VAL 99 127 ILE 100 128 LYS 101 129 ARG 102 130 LEU 103 131 TRP 104 132 LYS 105 133 ASP 106 134 SER 107 135 GLY 108 136 VAL 109 137 GLN 110 138 ALA 111 139 CYS 112 140 PHE 113 141 ASN 114 142 ARG 115 143 SER 116 144 ARG 117 145 GLU 118 146 TYR 119 147 GLN 120 148 LEU 121 149 ASN 122 150 ASP 123 151 SER 124 152 ALA 125 153 ALA 126 154 TYR 127 155 TYR 128 156 LEU 129 157 ASN 130 158 ASP 131 159 LEU 132 160 ASP 133 161 ARG 134 162 ILE 135 163 ALA 136 164 GLN 137 165 PRO 138 166 ASN 139 167 TYR 140 168 ILE 141 169 PRO 142 170 THR 143 171 GLN 144 172 GLN 145 173 ASP 146 174 VAL 147 175 LEU 148 176 ARG 149 177 THR 150 178 ARG 151 179 VAL 152 180 LYS 153 181 THR 154 182 THR 155 183 GLY 156 184 ILE 157 185 VAL 158 186 GLU 159 187 THR 160 188 HIS 161 189 PHE 162 190 THR 163 191 PHE 164 192 LYS 165 193 ASP 166 194 LEU 167 195 HIS 168 196 PHE 169 197 LYS 170 198 MET 171 199 PHE 172 200 ASP 173 201 VAL 174 202 GLY 175 203 GLY 176 204 GLN 177 205 ARG 178 206 SER 179 207 GLU 180 208 ARG 181 209 LYS 182 210 LYS 183 211 TRP 184 212 ILE 185 213 HIS 186 214 CYS 187 215 PHE 188 216 GLU 189 217 GLY 190 218 VAL 191 219 ALA 192 220 ALA 193 221 ILE 194 222 ILE 195 223 PHE 196 224 CYS 197 225 VAL 198 226 ALA 199 227 LEU 200 228 SER 201 229 ASP 202 230 TYR 203 231 ASP 204 232 LEU 205 233 VAL 206 234 LEU 207 235 ALA 208 236 GLU 209 237 ASP 210 238 GLU 211 239 GLU 212 240 MET 213 241 ASN 214 242 ARG 215 243 MET 216 244 HIS 217 245 GLU 218 246 SER 219 247 MET 220 248 LYS 221 249 LEU 222 250 PHE 223 251 ASP 224 252 SER 225 253 ILE 226 254 CYS 227 255 ASN 228 256 ASN 229 257 LYS 230 258 TRP 231 259 PHE 232 260 THR 233 261 ASP 234 262 THR 235 263 SER 236 264 ILE 237 265 ILE 238 266 LEU 239 267 PHE 240 268 LEU 241 269 ASN 242 270 LYS 243 271 LYS 244 272 ASP 245 273 LEU 246 274 PHE 247 275 GLU 248 276 GLU 249 277 LYS 250 278 ILE 251 279 LYS 252 280 LYS 253 281 SER 254 282 PRO 255 283 LEU 256 284 THR 257 285 ILE 258 286 CYS 259 287 TYR 260 288 GLN 261 289 GLU 262 290 TYR 263 291 ALA 264 292 GLY 265 293 SER 266 294 ASN 267 295 THR 268 296 TYR 269 297 GLU 270 298 GLU 271 299 ALA 272 300 ALA 273 301 ALA 274 302 TYR 275 303 ILE 276 304 GLN 277 305 CYS 278 306 GLN 279 307 PHE 280 308 GLU 281 309 ASP 282 310 LEU 283 311 ASN 284 312 LYS 285 313 ARG 286 314 LYS 287 315 ASP 288 316 THR 289 317 LYS 290 318 GLU 291 319 ILE 292 320 TYR 293 321 THR 294 322 HIS 295 323 PHE 296 324 THR 297 325 CYS 298 326 ALA 299 327 THR 300 328 ASP 301 329 THR 302 330 LYS 303 331 ASN 304 332 VAL 305 333 GLN 306 334 PHE 307 335 VAL 308 336 PHE 309 337 ASP 310 338 ALA 311 339 VAL 312 340 THR 313 341 ASP 314 342 VAL 315 343 ILE 316 344 ILE 317 345 LYS 318 346 ASN 319 347 ASN 320 348 LEU 321 349 LYS 322 350 ASP 323 351 CYS 324 352 GLY 325 353 LEU 326 354 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens GNAI1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '400 uM [U-98% 2H; U-99% 13C; U-99% 15N] G protein alpha subunit subtype i1, GNAI1, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 400 uM '[U-98% 2H; U-99% 13C; U-99% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' DTT 5 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'magnesium chloride' 5 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '250 uM [U-98% 15N; U-90% 2H] G protein alpha subunit subtype i1, GNAI1, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 250 uM '[U-98% 15N; U-90% 2H]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' DTT 5 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'magnesium chloride' 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_4 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7.0 . pH pressure 1 . atm temperature 303 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7.0 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '2D 1H-15N HSQC' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 32 4 ARG H H 8.137 0.02 1 2 32 4 ARG N N 122.827 0.05 1 3 33 5 GLU H H 8.118 0.02 1 4 33 5 GLU N N 122.728 0.05 1 5 34 6 VAL H H 8.380 0.02 1 6 34 6 VAL N N 123.398 0.05 1 7 35 7 LYS H H 8.454 0.02 1 8 35 7 LYS N N 126.791 0.05 1 9 36 8 LEU H H 9.193 0.02 1 10 36 8 LEU N N 129.449 0.05 1 11 37 9 LEU H H 8.035 0.02 1 12 37 9 LEU N N 125.001 0.05 1 13 38 10 LEU H H 8.012 0.02 1 14 38 10 LEU N N 126.816 0.05 1 15 41 13 ALA H H 9.355 0.02 1 16 41 13 ALA N N 124.835 0.05 1 17 42 14 GLY H H 8.703 0.02 1 18 42 14 GLY N N 110.227 0.05 1 19 44 16 SER H H 8.008 0.02 1 20 44 16 SER N N 114.996 0.05 1 21 45 17 GLY H H 8.161 0.02 1 22 45 17 GLY N N 108.954 0.05 1 23 46 18 LYS H H 8.029 0.02 1 24 46 18 LYS N N 122.254 0.05 1 25 47 19 SER H H 9.037 0.02 1 26 47 19 SER N N 115.879 0.05 1 27 49 21 ILE H H 7.530 0.02 1 28 49 21 ILE N N 122.470 0.05 1 29 50 22 VAL H H 7.184 0.02 1 30 50 22 VAL N N 119.432 0.05 1 31 53 25 MET H H 7.623 0.02 1 32 53 25 MET N N 117.270 0.05 1 33 54 26 LYS H H 6.917 0.02 1 34 54 26 LYS N N 120.453 0.05 1 35 56 28 ILE H H 8.349 0.02 1 36 56 28 ILE N N 117.195 0.05 1 37 57 29 HIS H H 7.535 0.02 1 38 57 29 HIS N N 114.122 0.05 1 39 58 30 GLU H H 7.036 0.02 1 40 58 30 GLU N N 119.378 0.05 1 41 59 31 ALA H H 7.998 0.02 1 42 59 31 ALA N N 121.653 0.05 1 43 60 32 GLY H H 7.806 0.02 1 44 60 32 GLY N N 105.576 0.05 1 45 61 33 TYR H H 8.298 0.02 1 46 61 33 TYR N N 118.048 0.05 1 47 63 35 GLU H H 8.954 0.02 1 48 63 35 GLU N N 123.489 0.05 1 49 64 36 GLU H H 8.246 0.02 1 50 64 36 GLU N N 116.903 0.05 1 51 65 37 GLU H H 7.639 0.02 1 52 65 37 GLU N N 119.427 0.05 1 53 66 38 CYS H H 8.548 0.02 1 54 66 38 CYS N N 118.394 0.05 1 55 67 39 LYS H H 8.065 0.02 1 56 67 39 LYS N N 118.632 0.05 1 57 68 40 GLN H H 7.351 0.02 1 58 68 40 GLN N N 116.945 0.05 1 59 69 41 TYR H H 7.654 0.02 1 60 69 41 TYR N N 115.769 0.05 1 61 70 42 LYS H H 7.402 0.02 1 62 70 42 LYS N N 124.288 0.05 1 63 71 43 ALA H H 8.182 0.02 1 64 71 43 ALA N N 116.568 0.05 1 65 72 44 VAL H H 6.780 0.02 1 66 72 44 VAL N N 118.013 0.05 1 67 74 46 TYR H H 7.966 0.02 1 68 74 46 TYR N N 119.588 0.05 1 69 75 47 SER H H 8.480 0.02 1 70 75 47 SER N N 115.788 0.05 1 71 76 48 ASN H H 8.992 0.02 1 72 76 48 ASN N N 118.819 0.05 1 73 85 57 ILE H H 7.152 0.02 1 74 85 57 ILE N N 115.695 0.05 1 75 87 59 ALA H H 7.448 0.02 1 76 87 59 ALA N N 122.341 0.05 1 77 88 60 MET H H 7.667 0.02 1 78 88 60 MET N N 118.688 0.05 1 79 89 61 GLY H H 7.247 0.02 1 80 89 61 GLY N N 103.688 0.05 1 81 90 62 ARG H H 7.063 0.02 1 82 90 62 ARG N N 122.064 0.05 1 83 91 63 LEU H H 8.242 0.02 1 84 91 63 LEU N N 117.603 0.05 1 85 92 64 LYS H H 7.340 0.02 1 86 92 64 LYS N N 116.309 0.05 1 87 93 65 ILE H H 7.946 0.02 1 88 93 65 ILE N N 121.789 0.05 1 89 94 66 ASP H H 8.050 0.02 1 90 94 66 ASP N N 126.131 0.05 1 91 95 67 PHE H H 7.885 0.02 1 92 95 67 PHE N N 117.105 0.05 1 93 96 68 GLY H H 11.284 0.02 1 94 96 68 GLY N N 116.027 0.05 1 95 97 69 ASP H H 7.717 0.02 1 96 97 69 ASP N N 119.364 0.05 1 97 100 72 ARG H H 8.060 0.02 1 98 100 72 ARG N N 113.995 0.05 1 99 101 73 ALA H H 7.361 0.02 1 100 101 73 ALA N N 121.823 0.05 1 101 102 74 ASP H H 7.255 0.02 1 102 102 74 ASP N N 117.563 0.05 1 103 103 75 ASP H H 6.565 0.02 1 104 103 75 ASP N N 119.455 0.05 1 105 104 76 ALA H H 8.166 0.02 1 106 104 76 ALA N N 122.418 0.05 1 107 105 77 ARG H H 7.277 0.02 1 108 105 77 ARG N N 115.769 0.05 1 109 106 78 GLN H H 7.745 0.02 1 110 106 78 GLN N N 118.494 0.05 1 111 107 79 LEU H H 8.356 0.02 1 112 107 79 LEU N N 121.315 0.05 1 113 108 80 PHE H H 7.067 0.02 1 114 108 80 PHE N N 113.673 0.05 1 115 109 81 VAL H H 7.588 0.02 1 116 109 81 VAL N N 121.098 0.05 1 117 110 82 LEU H H 8.533 0.02 1 118 110 82 LEU N N 119.317 0.05 1 119 111 83 ALA H H 8.342 0.02 1 120 111 83 ALA N N 120.050 0.05 1 121 112 84 GLY H H 7.732 0.02 1 122 112 84 GLY N N 105.041 0.05 1 123 113 85 ALA H H 7.481 0.02 1 124 113 85 ALA N N 122.407 0.05 1 125 114 86 ALA H H 7.255 0.02 1 126 114 86 ALA N N 121.634 0.05 1 127 115 87 GLU H H 8.250 0.02 1 128 115 87 GLU N N 120.582 0.05 1 129 116 88 GLU H H 8.117 0.02 1 130 116 88 GLU N N 120.299 0.05 1 131 117 89 GLY H H 8.589 0.02 1 132 117 89 GLY N N 108.820 0.05 1 133 118 90 PHE H H 7.310 0.02 1 134 118 90 PHE N N 119.205 0.05 1 135 119 91 MET H H 7.914 0.02 1 136 119 91 MET N N 121.458 0.05 1 137 120 92 THR H H 7.450 0.02 1 138 120 92 THR N N 116.081 0.05 1 139 121 93 ALA H H 8.729 0.02 1 140 121 93 ALA N N 124.396 0.05 1 141 122 94 GLU H H 8.393 0.02 1 142 122 94 GLU N N 119.112 0.05 1 143 123 95 LEU H H 7.619 0.02 1 144 123 95 LEU N N 121.602 0.05 1 145 124 96 ALA H H 8.311 0.02 1 146 124 96 ALA N N 120.846 0.05 1 147 125 97 GLY H H 7.755 0.02 1 148 125 97 GLY N N 103.706 0.05 1 149 126 98 VAL H H 7.203 0.02 1 150 126 98 VAL N N 121.515 0.05 1 151 131 103 TRP HE1 H 9.599 0.02 1 152 131 103 TRP NE1 N 127.728 0.05 1 153 132 104 LYS H H 7.114 0.02 1 154 132 104 LYS N N 112.929 0.05 1 155 133 105 ASP H H 7.583 0.02 1 156 133 105 ASP N N 122.545 0.05 1 157 134 106 SER H H 8.750 0.02 1 158 134 106 SER N N 120.895 0.05 1 159 135 107 GLY H H 8.575 0.02 1 160 135 107 GLY N N 116.270 0.05 1 161 138 110 ALA H H 7.845 0.02 1 162 138 110 ALA N N 123.439 0.05 1 163 140 112 PHE H H 9.303 0.02 1 164 140 112 PHE N N 126.657 0.05 1 165 141 113 ASN H H 7.995 0.02 1 166 141 113 ASN N N 116.510 0.05 1 167 142 114 ARG H H 7.293 0.02 1 168 142 114 ARG N N 120.872 0.05 1 169 143 115 SER H H 6.893 0.02 1 170 143 115 SER N N 114.100 0.05 1 171 144 116 ARG H H 7.975 0.02 1 172 144 116 ARG N N 119.812 0.05 1 173 145 117 GLU H H 8.243 0.02 1 174 145 117 GLU N N 118.957 0.05 1 175 146 118 TYR H H 7.428 0.02 1 176 146 118 TYR N N 118.773 0.05 1 177 147 119 GLN H H 7.772 0.02 1 178 147 119 GLN N N 116.500 0.05 1 179 151 123 SER H H 8.753 0.02 1 180 151 123 SER N N 122.860 0.05 1 181 152 124 ALA H H 8.770 0.02 1 182 152 124 ALA N N 126.991 0.05 1 183 154 126 TYR H H 8.407 0.02 1 184 154 126 TYR N N 125.502 0.05 1 185 158 130 ASP H H 7.009 0.02 1 186 158 130 ASP N N 122.512 0.05 1 187 159 131 LEU H H 6.511 0.02 1 188 159 131 LEU N N 120.611 0.05 1 189 160 132 ASP H H 8.175 0.02 1 190 160 132 ASP N N 114.880 0.05 1 191 161 133 ARG H H 7.284 0.02 1 192 161 133 ARG N N 119.276 0.05 1 193 163 135 ALA H H 8.169 0.02 1 194 163 135 ALA N N 120.940 0.05 1 195 164 136 GLN H H 6.760 0.02 1 196 164 136 GLN N N 118.377 0.05 1 197 166 138 ASN H H 8.176 0.02 1 198 166 138 ASN N N 125.579 0.05 1 199 170 142 THR H H 7.819 0.02 1 200 170 142 THR N N 111.123 0.05 1 201 171 143 GLN H H 8.639 0.02 1 202 171 143 GLN N N 118.588 0.05 1 203 172 144 GLN H H 8.074 0.02 1 204 172 144 GLN N N 117.382 0.05 1 205 173 145 ASP H H 7.781 0.02 1 206 173 145 ASP N N 118.651 0.05 1 207 174 146 VAL H H 7.692 0.02 1 208 174 146 VAL N N 120.100 0.05 1 209 175 147 LEU H H 8.009 0.02 1 210 175 147 LEU N N 122.679 0.05 1 211 176 148 ARG H H 6.951 0.02 1 212 176 148 ARG N N 114.228 0.05 1 213 177 149 THR H H 7.141 0.02 1 214 177 149 THR N N 114.370 0.05 1 215 181 153 THR H H 7.761 0.02 1 216 181 153 THR N N 117.081 0.05 1 217 182 154 THR H H 7.775 0.02 1 218 182 154 THR N N 117.099 0.05 1 219 183 155 GLY H H 7.955 0.02 1 220 183 155 GLY N N 111.486 0.05 1 221 184 156 ILE H H 7.827 0.02 1 222 184 156 ILE N N 120.558 0.05 1 223 186 158 GLU H H 8.546 0.02 1 224 186 158 GLU N N 129.659 0.05 1 225 187 159 THR H H 8.780 0.02 1 226 187 159 THR N N 121.554 0.05 1 227 188 160 HIS H H 8.597 0.02 1 228 188 160 HIS N N 124.358 0.05 1 229 189 161 PHE H H 7.857 0.02 1 230 189 161 PHE N N 116.150 0.05 1 231 190 162 THR H H 8.795 0.02 1 232 190 162 THR N N 117.159 0.05 1 233 191 163 PHE H H 8.947 0.02 1 234 191 163 PHE N N 126.537 0.05 1 235 192 164 LYS H H 8.716 0.02 1 236 192 164 LYS N N 126.158 0.05 1 237 193 165 ASP H H 8.213 0.02 1 238 193 165 ASP N N 109.811 0.05 1 239 194 166 LEU H H 7.880 0.02 1 240 194 166 LEU N N 120.832 0.05 1 241 195 167 HIS H H 8.390 0.02 1 242 195 167 HIS N N 121.636 0.05 1 243 196 168 PHE H H 8.853 0.02 1 244 196 168 PHE N N 124.563 0.05 1 245 197 169 LYS H H 8.436 0.02 1 246 197 169 LYS N N 124.196 0.05 1 247 200 172 ASP H H 8.876 0.02 1 248 200 172 ASP N N 123.508 0.05 1 249 202 174 GLY H H 10.130 0.02 1 250 202 174 GLY N N 117.608 0.05 1 251 203 175 GLY H H 10.706 0.02 1 252 203 175 GLY N N 120.618 0.05 1 253 204 176 GLN H H 8.053 0.02 1 254 204 176 GLN N N 121.153 0.05 1 255 205 177 ARG H H 9.551 0.02 1 256 205 177 ARG N N 123.443 0.05 1 257 211 183 TRP HE1 H 9.960 0.02 1 258 211 183 TRP NE1 N 129.517 0.05 1 259 215 187 PHE H H 7.275 0.02 1 260 215 187 PHE N N 117.394 0.05 1 261 216 188 GLU H H 8.099 0.02 1 262 216 188 GLU N N 120.429 0.05 1 263 217 189 GLY H H 8.676 0.02 1 264 217 189 GLY N N 113.332 0.05 1 265 218 190 VAL H H 7.952 0.02 1 266 218 190 VAL N N 119.618 0.05 1 267 224 196 CYS H H 8.575 0.02 1 268 224 196 CYS N N 126.972 0.05 1 269 226 198 ALA H H 8.894 0.02 1 270 226 198 ALA N N 128.297 0.05 1 271 228 200 SER H H 6.825 0.02 1 272 228 200 SER N N 101.306 0.05 1 273 229 201 ASP H H 7.349 0.02 1 274 229 201 ASP N N 122.294 0.05 1 275 230 202 TYR H H 7.097 0.02 1 276 230 202 TYR N N 114.761 0.05 1 277 231 203 ASP H H 6.502 0.02 1 278 231 203 ASP N N 118.870 0.05 1 279 232 204 LEU H H 7.061 0.02 1 280 232 204 LEU N N 119.078 0.05 1 281 235 207 ALA H H 8.368 0.02 1 282 235 207 ALA N N 116.780 0.05 1 283 236 208 GLU H H 7.427 0.02 1 284 236 208 GLU N N 117.964 0.05 1 285 238 210 GLU H H 8.482 0.02 1 286 238 210 GLU N N 122.089 0.05 1 287 239 211 GLU H H 8.005 0.02 1 288 239 211 GLU N N 116.680 0.05 1 289 240 212 MET H H 7.911 0.02 1 290 240 212 MET N N 121.735 0.05 1 291 241 213 ASN H H 8.653 0.02 1 292 241 213 ASN N N 126.652 0.05 1 293 242 214 ARG H H 9.014 0.02 1 294 242 214 ARG N N 125.163 0.05 1 295 243 215 MET H H 8.178 0.02 1 296 243 215 MET N N 121.664 0.05 1 297 246 218 SER H H 7.954 0.02 1 298 246 218 SER N N 113.922 0.05 1 299 251 223 ASP H H 8.430 0.02 1 300 251 223 ASP N N 119.084 0.05 1 301 252 224 SER H H 7.322 0.02 1 302 252 224 SER N N 111.095 0.05 1 303 253 225 ILE H H 7.607 0.02 1 304 253 225 ILE N N 120.276 0.05 1 305 254 226 CYS H H 8.794 0.02 1 306 254 226 CYS N N 117.235 0.05 1 307 255 227 ASN H H 6.865 0.02 1 308 255 227 ASN N N 111.152 0.05 1 309 256 228 ASN H H 7.125 0.02 1 310 256 228 ASN N N 120.741 0.05 1 311 258 230 TRP H H 8.546 0.02 1 312 258 230 TRP HE1 H 9.798 0.02 1 313 258 230 TRP N N 120.557 0.05 1 314 258 230 TRP NE1 N 128.724 0.05 1 315 259 231 PHE H H 7.477 0.02 1 316 259 231 PHE N N 116.097 0.05 1 317 260 232 THR H H 7.275 0.02 1 318 260 232 THR N N 116.549 0.05 1 319 261 233 ASP H H 8.655 0.02 1 320 261 233 ASP N N 120.865 0.05 1 321 262 234 THR H H 7.180 0.02 1 322 262 234 THR N N 119.583 0.05 1 323 263 235 SER H H 8.295 0.02 1 324 263 235 SER N N 124.343 0.05 1 325 264 236 ILE H H 9.336 0.02 1 326 264 236 ILE N N 127.254 0.05 1 327 265 237 ILE H H 8.873 0.02 1 328 265 237 ILE N N 129.335 0.05 1 329 266 238 LEU H H 9.023 0.02 1 330 266 238 LEU N N 130.672 0.05 1 331 267 239 PHE H H 9.144 0.02 1 332 267 239 PHE N N 126.741 0.05 1 333 268 240 LEU H H 8.633 0.02 1 334 268 240 LEU N N 126.937 0.05 1 335 269 241 ASN H H 8.903 0.02 1 336 269 241 ASN N N 122.847 0.05 1 337 270 242 LYS H H 7.664 0.02 1 338 270 242 LYS N N 114.486 0.05 1 339 271 243 LYS H H 8.435 0.02 1 340 271 243 LYS N N 116.964 0.05 1 341 272 244 ASP H H 9.449 0.02 1 342 272 244 ASP N N 119.341 0.05 1 343 273 245 LEU H H 7.056 0.02 1 344 273 245 LEU N N 120.936 0.05 1 345 275 247 GLU H H 8.053 0.02 1 346 275 247 GLU N N 117.262 0.05 1 347 276 248 GLU H H 6.626 0.02 1 348 276 248 GLU N N 114.253 0.05 1 349 277 249 LYS H H 7.925 0.02 1 350 277 249 LYS N N 119.873 0.05 1 351 279 251 LYS H H 6.427 0.02 1 352 279 251 LYS N N 115.687 0.05 1 353 280 252 LYS H H 7.709 0.02 1 354 280 252 LYS N N 115.771 0.05 1 355 281 253 SER H H 7.924 0.02 1 356 281 253 SER N N 117.566 0.05 1 357 283 255 LEU H H 8.241 0.02 1 358 283 255 LEU N N 123.293 0.05 1 359 284 256 THR H H 7.563 0.02 1 360 284 256 THR N N 109.074 0.05 1 361 285 257 ILE H H 7.272 0.02 1 362 285 257 ILE N N 121.083 0.05 1 363 286 258 CYS H H 7.534 0.02 1 364 286 258 CYS N N 118.541 0.05 1 365 288 260 GLN H H 8.670 0.02 1 366 288 260 GLN N N 124.192 0.05 1 367 289 261 GLU H H 9.075 0.02 1 368 289 261 GLU N N 116.331 0.05 1 369 290 262 TYR H H 7.571 0.02 1 370 290 262 TYR N N 122.505 0.05 1 371 291 263 ALA H H 8.316 0.02 1 372 291 263 ALA N N 133.403 0.05 1 373 293 265 SER H H 8.021 0.02 1 374 293 265 SER N N 113.291 0.05 1 375 295 267 THR H H 7.347 0.02 1 376 295 267 THR N N 109.124 0.05 1 377 296 268 TYR H H 8.874 0.02 1 378 296 268 TYR N N 122.642 0.05 1 379 297 269 GLU H H 9.001 0.02 1 380 297 269 GLU N N 115.536 0.05 1 381 298 270 GLU H H 7.219 0.02 1 382 298 270 GLU N N 117.932 0.05 1 383 299 271 ALA H H 8.209 0.02 1 384 299 271 ALA N N 123.002 0.05 1 385 300 272 ALA H H 8.601 0.02 1 386 300 272 ALA N N 119.680 0.05 1 387 301 273 ALA H H 6.926 0.02 1 388 301 273 ALA N N 117.333 0.05 1 389 302 274 TYR H H 7.828 0.02 1 390 302 274 TYR N N 121.115 0.05 1 391 304 276 GLN H H 8.629 0.02 1 392 304 276 GLN N N 116.631 0.05 1 393 305 277 CYS H H 7.560 0.02 1 394 305 277 CYS N N 115.731 0.05 1 395 306 278 GLN H H 7.685 0.02 1 396 306 278 GLN N N 117.437 0.05 1 397 307 279 PHE H H 7.486 0.02 1 398 307 279 PHE N N 115.303 0.05 1 399 308 280 GLU H H 8.453 0.02 1 400 308 280 GLU N N 117.617 0.05 1 401 309 281 ASP H H 8.022 0.02 1 402 309 281 ASP N N 117.315 0.05 1 403 310 282 LEU H H 7.347 0.02 1 404 310 282 LEU N N 117.796 0.05 1 405 311 283 ASN H H 7.082 0.02 1 406 311 283 ASN N N 116.526 0.05 1 407 312 284 LYS H H 8.839 0.02 1 408 312 284 LYS N N 128.601 0.05 1 409 313 285 ARG H H 7.604 0.02 1 410 313 285 ARG N N 120.367 0.05 1 411 314 286 LYS H H 7.394 0.02 1 412 314 286 LYS N N 120.106 0.05 1 413 315 287 ASP H H 8.482 0.02 1 414 315 287 ASP N N 115.233 0.05 1 415 316 288 THR H H 7.449 0.02 1 416 316 288 THR N N 109.274 0.05 1 417 317 289 LYS H H 8.217 0.02 1 418 317 289 LYS N N 125.431 0.05 1 419 318 290 GLU H H 8.182 0.02 1 420 318 290 GLU N N 125.961 0.05 1 421 319 291 ILE H H 7.730 0.02 1 422 319 291 ILE N N 119.656 0.05 1 423 320 292 TYR H H 8.162 0.02 1 424 320 292 TYR N N 127.525 0.05 1 425 321 293 THR H H 7.887 0.02 1 426 321 293 THR N N 122.463 0.05 1 427 322 294 HIS H H 9.058 0.02 1 428 322 294 HIS N N 125.401 0.05 1 429 323 295 PHE H H 8.888 0.02 1 430 323 295 PHE N N 123.526 0.05 1 431 324 296 THR H H 9.035 0.02 1 432 324 296 THR N N 115.955 0.05 1 433 325 297 CYS H H 8.015 0.02 1 434 325 297 CYS N N 121.858 0.05 1 435 326 298 ALA H H 9.134 0.02 1 436 326 298 ALA N N 129.445 0.05 1 437 327 299 THR H H 6.782 0.02 1 438 327 299 THR N N 102.684 0.05 1 439 328 300 ASP H H 7.718 0.02 1 440 328 300 ASP N N 124.263 0.05 1 441 329 301 THR H H 8.399 0.02 1 442 329 301 THR N N 124.580 0.05 1 443 330 302 LYS H H 7.689 0.02 1 444 330 302 LYS N N 118.757 0.05 1 445 331 303 ASN H H 7.526 0.02 1 446 331 303 ASN N N 119.680 0.05 1 447 333 305 GLN H H 8.516 0.02 1 448 333 305 GLN N N 120.430 0.05 1 449 334 306 PHE H H 7.485 0.02 1 450 334 306 PHE N N 119.730 0.05 1 451 335 307 VAL H H 8.400 0.02 1 452 335 307 VAL N N 120.020 0.05 1 453 337 309 ASP H H 7.687 0.02 1 454 337 309 ASP N N 122.490 0.05 1 455 338 310 ALA H H 6.838 0.02 1 456 338 310 ALA N N 121.870 0.05 1 457 339 311 VAL H H 8.384 0.02 1 458 339 311 VAL N N 120.009 0.05 1 459 340 312 THR H H 7.865 0.02 1 460 340 312 THR N N 114.978 0.05 1 461 341 313 ASP H H 7.270 0.02 1 462 341 313 ASP N N 120.969 0.05 1 463 342 314 VAL H H 7.121 0.02 1 464 342 314 VAL N N 119.831 0.05 1 465 343 315 ILE H H 7.526 0.02 1 466 343 315 ILE N N 120.866 0.05 1 467 344 316 ILE H H 8.319 0.02 1 468 344 316 ILE N N 120.736 0.05 1 469 345 317 LYS H H 7.617 0.02 1 470 345 317 LYS N N 118.166 0.05 1 471 346 318 ASN H H 7.976 0.02 1 472 346 318 ASN N N 115.113 0.05 1 473 347 319 ASN H H 8.269 0.02 1 474 347 319 ASN N N 117.577 0.05 1 475 348 320 LEU H H 7.682 0.02 1 476 348 320 LEU N N 120.762 0.05 1 477 349 321 LYS H H 7.753 0.02 1 478 349 321 LYS N N 120.183 0.05 1 479 350 322 ASP H H 8.162 0.02 1 480 350 322 ASP N N 120.095 0.05 1 481 351 323 CYS H H 7.954 0.02 1 482 351 323 CYS N N 118.390 0.05 1 483 352 324 GLY H H 8.261 0.02 1 484 352 324 GLY N N 110.748 0.05 1 485 353 325 LEU H H 7.707 0.02 1 486 353 325 LEU N N 121.432 0.05 1 487 354 326 PHE H H 7.435 0.02 1 488 354 326 PHE N N 124.660 0.05 1 stop_ save_