data_26739 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Identification of the Binding Surfaces Involved in the Salmonella and Shigella Type III Secretion Tip-Translocon Protein-Protein Interactions ; _BMRB_accession_number 26739 _BMRB_flat_file_name bmr26739.str _Entry_type original _Submission_date 2016-01-28 _Accession_date 2016-01-28 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Ile, leu and val side-chain methyl chemical shift assignments for SipD 39-343 C244S' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 McShan Andrew C. . 2 Kaur Kawaljit . . 3 Chatterjee Srirupa . . 4 Knight Kevin M. . 5 'De Guzman' Roberto N. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 114 "13C chemical shifts" 114 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-01-09 update BMRB 'update entry citation' 2016-07-14 original author 'original release' stop_ _Original_release_date 2016-07-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Identification of the Binding Surfaces Involved in the Salmonella and Shigella Type III Secretion Tip-Translocon Protein-Protein Interactions ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27093649 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 McShan Andrew C. . 2 Kaur Kawaljit . . 3 Chatterjee Srirupa . . 4 Knight Kevin M. . 5 'De Guzman' Roberto N. . stop_ _Journal_abbreviation Proteins _Journal_volume 84 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1097 _Page_last 1107 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SipD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SipD $SipD stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SipD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SipD _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 308 _Mol_residue_sequence ; GHMEHRGTDIISLSQAATKI HQAQQTLQSTPPISEENNDE RTLARQQLTSSLNALAKSGV SLSAEQNENLRSAFSAPTSA LFSASPMAQPRTTISDAEIW DMVSQNISAIGDSYLGVYEN VVAVYTDFYQAFSDILSKMG GWLLPGKDGNTVKLDVTSLK NDLNSLVNKYNQINSNTVLF PAQSGSGVKVATEAEARQWL SELNLPNSSLKSYGSGYVVT VDLTPLQKMVQDIDGLGAPG KDSKLEMDNAKYQAWQSGFK AQEENMKTTLQTLTQKYSNA NSLYDNLVKVLSSTISSSLE TAKSFLQG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 36 GLY 2 37 HIS 3 38 MET 4 39 GLU 5 40 HIS 6 41 ARG 7 42 GLY 8 43 THR 9 44 ASP 10 45 ILE 11 46 ILE 12 47 SER 13 48 LEU 14 49 SER 15 50 GLN 16 51 ALA 17 52 ALA 18 53 THR 19 54 LYS 20 55 ILE 21 56 HIS 22 57 GLN 23 58 ALA 24 59 GLN 25 60 GLN 26 61 THR 27 62 LEU 28 63 GLN 29 64 SER 30 65 THR 31 66 PRO 32 67 PRO 33 68 ILE 34 69 SER 35 70 GLU 36 71 GLU 37 72 ASN 38 73 ASN 39 74 ASP 40 75 GLU 41 76 ARG 42 77 THR 43 78 LEU 44 79 ALA 45 80 ARG 46 81 GLN 47 82 GLN 48 83 LEU 49 84 THR 50 85 SER 51 86 SER 52 87 LEU 53 88 ASN 54 89 ALA 55 90 LEU 56 91 ALA 57 92 LYS 58 93 SER 59 94 GLY 60 95 VAL 61 96 SER 62 97 LEU 63 98 SER 64 99 ALA 65 100 GLU 66 101 GLN 67 102 ASN 68 103 GLU 69 104 ASN 70 105 LEU 71 106 ARG 72 107 SER 73 108 ALA 74 109 PHE 75 110 SER 76 111 ALA 77 112 PRO 78 113 THR 79 114 SER 80 115 ALA 81 116 LEU 82 117 PHE 83 118 SER 84 119 ALA 85 120 SER 86 121 PRO 87 122 MET 88 123 ALA 89 124 GLN 90 125 PRO 91 126 ARG 92 127 THR 93 128 THR 94 129 ILE 95 130 SER 96 131 ASP 97 132 ALA 98 133 GLU 99 134 ILE 100 135 TRP 101 136 ASP 102 137 MET 103 138 VAL 104 139 SER 105 140 GLN 106 141 ASN 107 142 ILE 108 143 SER 109 144 ALA 110 145 ILE 111 146 GLY 112 147 ASP 113 148 SER 114 149 TYR 115 150 LEU 116 151 GLY 117 152 VAL 118 153 TYR 119 154 GLU 120 155 ASN 121 156 VAL 122 157 VAL 123 158 ALA 124 159 VAL 125 160 TYR 126 161 THR 127 162 ASP 128 163 PHE 129 164 TYR 130 165 GLN 131 166 ALA 132 167 PHE 133 168 SER 134 169 ASP 135 170 ILE 136 171 LEU 137 172 SER 138 173 LYS 139 174 MET 140 175 GLY 141 176 GLY 142 177 TRP 143 178 LEU 144 179 LEU 145 180 PRO 146 181 GLY 147 182 LYS 148 183 ASP 149 184 GLY 150 185 ASN 151 186 THR 152 187 VAL 153 188 LYS 154 189 LEU 155 190 ASP 156 191 VAL 157 192 THR 158 193 SER 159 194 LEU 160 195 LYS 161 196 ASN 162 197 ASP 163 198 LEU 164 199 ASN 165 200 SER 166 201 LEU 167 202 VAL 168 203 ASN 169 204 LYS 170 205 TYR 171 206 ASN 172 207 GLN 173 208 ILE 174 209 ASN 175 210 SER 176 211 ASN 177 212 THR 178 213 VAL 179 214 LEU 180 215 PHE 181 216 PRO 182 217 ALA 183 218 GLN 184 219 SER 185 220 GLY 186 221 SER 187 222 GLY 188 223 VAL 189 224 LYS 190 225 VAL 191 226 ALA 192 227 THR 193 228 GLU 194 229 ALA 195 230 GLU 196 231 ALA 197 232 ARG 198 233 GLN 199 234 TRP 200 235 LEU 201 236 SER 202 237 GLU 203 238 LEU 204 239 ASN 205 240 LEU 206 241 PRO 207 242 ASN 208 243 SER 209 244 SER 210 245 LEU 211 246 LYS 212 247 SER 213 248 TYR 214 249 GLY 215 250 SER 216 251 GLY 217 252 TYR 218 253 VAL 219 254 VAL 220 255 THR 221 256 VAL 222 257 ASP 223 258 LEU 224 259 THR 225 260 PRO 226 261 LEU 227 262 GLN 228 263 LYS 229 264 MET 230 265 VAL 231 266 GLN 232 267 ASP 233 268 ILE 234 269 ASP 235 270 GLY 236 271 LEU 237 272 GLY 238 273 ALA 239 274 PRO 240 275 GLY 241 276 LYS 242 277 ASP 243 278 SER 244 279 LYS 245 280 LEU 246 281 GLU 247 282 MET 248 283 ASP 249 284 ASN 250 285 ALA 251 286 LYS 252 287 TYR 253 288 GLN 254 289 ALA 255 290 TRP 256 291 GLN 257 292 SER 258 293 GLY 259 294 PHE 260 295 LYS 261 296 ALA 262 297 GLN 263 298 GLU 264 299 GLU 265 300 ASN 266 301 MET 267 302 LYS 268 303 THR 269 304 THR 270 305 LEU 271 306 GLN 272 307 THR 273 308 LEU 274 309 THR 275 310 GLN 276 311 LYS 277 312 TYR 278 313 SER 279 314 ASN 280 315 ALA 281 316 ASN 282 317 SER 283 318 LEU 284 319 TYR 285 320 ASP 286 321 ASN 287 322 LEU 288 323 VAL 289 324 LYS 290 325 VAL 291 326 LEU 292 327 SER 293 328 SER 294 329 THR 295 330 ILE 296 331 SER 297 332 SER 298 333 SER 299 334 LEU 300 335 GLU 301 336 THR 302 337 ALA 303 338 LYS 304 339 SER 305 340 PHE 306 341 LEU 307 342 GLN 308 343 GLY 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 $SipD 'Salmonella enterica' 28901 Bacteria . Salmonella typhimurium 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 $SipD 'recombinant technology' . Escherichia coli . pET21a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; SipD 38-343, Perdeuterated, [U-99% 13C methyl of ILV; U-99% 15N], 0.9 mM ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SipD 0.9 % '[U-2H; U-99% 13C methyl of ILV; U-99% 15N]' D2O 99 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _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_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C 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' 10 . mM pH 7.4 . pH pressure 1 . atm temperature 303.15 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 carbon' ppm 0 external indirect . . . 1 DSS H 1 'methyl protons' ppm 0 external indirect . . . 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HSQC' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name SipD _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 45 10 ILE HD1 H 0.846 . . 2 45 10 ILE CD1 C 13.598 . . 3 46 11 ILE HD1 H 0.819 . . 4 46 11 ILE CD1 C 12.439 . . 5 48 13 LEU HD1 H 0.405 . . 6 48 13 LEU HD2 H 0.479 . . 7 48 13 LEU CD1 C 23.150 . . 8 48 13 LEU CD2 C 24.717 . . 9 55 20 ILE HD1 H 0.692 . . 10 55 20 ILE CD1 C 14.399 . . 11 62 27 LEU HD1 H 0.924 . . 12 62 27 LEU HD2 H 0.860 . . 13 62 27 LEU CD1 C 24.885 . . 14 62 27 LEU CD2 C 26.474 . . 15 68 33 ILE HD1 H 0.836 . . 16 68 33 ILE CD1 C 13.019 . . 17 78 43 LEU HD1 H 0.955 . . 18 78 43 LEU HD2 H 0.940 . . 19 78 43 LEU CD1 C 26.247 . . 20 78 43 LEU CD2 C 22.933 . . 21 83 48 LEU HD1 H 0.726 . . 22 83 48 LEU HD2 H 0.462 . . 23 83 48 LEU CD1 C 23.711 . . 24 83 48 LEU CD2 C 25.962 . . 25 87 52 LEU HD1 H 0.932 . . 26 87 52 LEU HD2 H 1.087 . . 27 87 52 LEU CD1 C 25.340 . . 28 87 52 LEU CD2 C 27.217 . . 29 90 55 LEU HD1 H 0.306 . . 30 90 55 LEU HD2 H -0.048 . . 31 90 55 LEU CD1 C 23.324 . . 32 90 55 LEU CD2 C 24.405 . . 33 95 60 VAL HG1 H 0.684 . . 34 95 60 VAL HG2 H 1.002 . . 35 95 60 VAL CG1 C 22.281 . . 36 95 60 VAL CG2 C 24.032 . . 37 97 62 LEU HD1 H 0.679 . . 38 97 62 LEU HD2 H 0.986 . . 39 97 62 LEU CD1 C 25.787 . . 40 97 62 LEU CD2 C 23.313 . . 41 105 70 LEU HD1 H 0.887 . . 42 105 70 LEU HD2 H 0.913 . . 43 105 70 LEU CD1 C 24.892 . . 44 105 70 LEU CD2 C 25.200 . . 45 116 81 LEU HD1 H 0.573 . . 46 116 81 LEU HD2 H 0.963 . . 47 116 81 LEU CD1 C 26.368 . . 48 116 81 LEU CD2 C 23.144 . . 49 129 94 ILE HD1 H 0.849 . . 50 129 94 ILE CD1 C 13.366 . . 51 134 99 ILE HD1 H 0.767 . . 52 134 99 ILE CD1 C 13.328 . . 53 138 103 VAL HG1 H 0.072 . . 54 138 103 VAL HG2 H 0.663 . . 55 138 103 VAL CG1 C 20.852 . . 56 138 103 VAL CG2 C 26.036 . . 57 142 107 ILE HD1 H 0.626 . . 58 142 107 ILE CD1 C 13.221 . . 59 145 110 ILE HD1 H 0.843 . . 60 145 110 ILE CD1 C 13.781 . . 61 150 115 LEU HD1 H 0.864 . . 62 150 115 LEU HD2 H 0.862 . . 63 150 115 LEU CD1 C 24.698 . . 64 150 115 LEU CD2 C 23.158 . . 65 152 117 VAL HG1 H 0.842 . . 66 152 117 VAL HG2 H 0.847 . . 67 152 117 VAL CG1 C 20.163 . . 68 152 117 VAL CG2 C 21.719 . . 69 156 121 VAL HG1 H 0.953 . . 70 156 121 VAL HG2 H 1.121 . . 71 156 121 VAL CG1 C 23.683 . . 72 156 121 VAL CG2 C 23.372 . . 73 157 122 VAL HG1 H 0.995 . . 74 157 122 VAL HG2 H 0.970 . . 75 157 122 VAL CG1 C 22.668 . . 76 157 122 VAL CG2 C 23.895 . . 77 159 124 VAL HG1 H 1.025 . . 78 159 124 VAL HG2 H 0.635 . . 79 159 124 VAL CG1 C 22.437 . . 80 159 124 VAL CG2 C 21.286 . . 81 170 135 ILE HD1 H 0.979 . . 82 170 135 ILE CD1 C 15.056 . . 83 171 136 LEU HD1 H 0.787 . . 84 171 136 LEU HD2 H 0.704 . . 85 171 136 LEU CD1 C 23.116 . . 86 171 136 LEU CD2 C 25.169 . . 87 178 143 LEU HD1 H 0.805 . . 88 178 143 LEU HD2 H 0.702 . . 89 178 143 LEU CD1 C 25.348 . . 90 178 143 LEU CD2 C 24.535 . . 91 179 144 LEU HD1 H 0.874 . . 92 179 144 LEU HD2 H 0.889 . . 93 179 144 LEU CD1 C 24.198 . . 94 179 144 LEU CD2 C 24.311 . . 95 187 152 VAL HG1 H 0.523 . . 96 187 152 VAL HG2 H 0.414 . . 97 187 152 VAL CG1 C 21.122 . . 98 187 152 VAL CG2 C 19.207 . . 99 189 154 LEU HD1 H 0.100 . . 100 189 154 LEU HD2 H 0.805 . . 101 189 154 LEU CD1 C 24.530 . . 102 189 154 LEU CD2 C 22.037 . . 103 191 156 VAL HG1 H 0.764 . . 104 191 156 VAL HG2 H 0.887 . . 105 191 156 VAL CG1 C 23.681 . . 106 191 156 VAL CG2 C 18.956 . . 107 194 159 LEU HD1 H 1.134 . . 108 194 159 LEU HD2 H 0.884 . . 109 194 159 LEU CD1 C 22.970 . . 110 194 159 LEU CD2 C 27.565 . . 111 198 163 LEU HD1 H 1.031 . . 112 198 163 LEU HD2 H 1.196 . . 113 198 163 LEU CD1 C 27.449 . . 114 198 163 LEU CD2 C 23.567 . . 115 201 166 LEU HD1 H 0.950 . . 116 201 166 LEU HD2 H 1.226 . . 117 201 166 LEU CD1 C 26.144 . . 118 201 166 LEU CD2 C 25.557 . . 119 202 167 VAL HG1 H 0.991 . . 120 202 167 VAL HG2 H 1.105 . . 121 202 167 VAL CG1 C 21.610 . . 122 202 167 VAL CG2 C 24.461 . . 123 208 173 ILE HD1 H 0.678 . . 124 208 173 ILE CD1 C 12.874 . . 125 213 178 VAL HG1 H 0.885 . . 126 213 178 VAL HG2 H 0.785 . . 127 213 178 VAL CG1 C 23.892 . . 128 213 178 VAL CG2 C 23.642 . . 129 214 179 LEU HD1 H 0.931 . . 130 214 179 LEU HD2 H 0.922 . . 131 214 179 LEU CD1 C 27.633 . . 132 214 179 LEU CD2 C 27.401 . . 133 223 188 VAL HG1 H 0.095 . . 134 223 188 VAL HG2 H 0.433 . . 135 223 188 VAL CG1 C 20.668 . . 136 223 188 VAL CG2 C 21.393 . . 137 225 190 VAL HG1 H 0.866 . . 138 225 190 VAL HG2 H 0.781 . . 139 225 190 VAL CG1 C 21.837 . . 140 225 190 VAL CG2 C 17.566 . . 141 235 200 LEU HD1 H 0.794 . . 142 235 200 LEU HD2 H 0.877 . . 143 235 200 LEU CD1 C 26.247 . . 144 235 200 LEU CD2 C 25.608 . . 145 238 203 LEU HD1 H 0.768 . . 146 238 203 LEU HD2 H 0.897 . . 147 238 203 LEU CD1 C 25.234 . . 148 238 203 LEU CD2 C 24.044 . . 149 240 205 LEU HD1 H 0.985 . . 150 240 205 LEU HD2 H 0.877 . . 151 240 205 LEU CD1 C 24.280 . . 152 240 205 LEU CD2 C 24.768 . . 153 245 210 LEU HD1 H 1.150 . . 154 245 210 LEU HD2 H 0.837 . . 155 245 210 LEU CD1 C 22.712 . . 156 245 210 LEU CD2 C 26.117 . . 157 253 218 VAL HG1 H 0.769 . . 158 253 218 VAL HG2 H 0.636 . . 159 253 218 VAL CG1 C 22.780 . . 160 253 218 VAL CG2 C 18.676 . . 161 254 219 VAL HG1 H 1.014 . . 162 254 219 VAL HG2 H 1.026 . . 163 254 219 VAL CG1 C 22.986 . . 164 254 219 VAL CG2 C 22.777 . . 165 256 221 VAL HG1 H 0.224 . . 166 256 221 VAL HG2 H 0.017 . . 167 256 221 VAL CG1 C 19.436 . . 168 256 221 VAL CG2 C 20.408 . . 169 258 223 LEU HD1 H 0.894 . . 170 258 223 LEU HD2 H 0.756 . . 171 258 223 LEU CD1 C 26.112 . . 172 258 223 LEU CD2 C 24.465 . . 173 261 226 LEU HD1 H 0.998 . . 174 261 226 LEU HD2 H 0.830 . . 175 261 226 LEU CD1 C 27.449 . . 176 261 226 LEU CD2 C 25.353 . . 177 265 230 VAL HG1 H 1.094 . . 178 265 230 VAL HG2 H 1.011 . . 179 265 230 VAL CG1 C 23.800 . . 180 265 230 VAL CG2 C 21.756 . . 181 268 233 ILE HD1 H 0.918 . . 182 268 233 ILE CD1 C 15.568 . . 183 271 236 LEU HD1 H -0.110 . . 184 271 236 LEU HD2 H 0.796 . . 185 271 236 LEU CD1 C 25.621 . . 186 271 236 LEU CD2 C 22.264 . . 187 280 245 LEU HD1 H 0.676 . . 188 280 245 LEU HD2 H 0.739 . . 189 280 245 LEU CD1 C 27.285 . . 190 280 245 LEU CD2 C 24.454 . . 191 305 270 LEU HD1 H 0.311 . . 192 305 270 LEU HD2 H 0.902 . . 193 305 270 LEU CD1 C 26.271 . . 194 305 270 LEU CD2 C 26.415 . . 195 308 273 LEU HD1 H 0.897 . . 196 308 273 LEU HD2 H 0.900 . . 197 308 273 LEU CD1 C 24.602 . . 198 308 273 LEU CD2 C 24.759 . . 199 318 283 LEU HD1 H 0.868 . . 200 318 283 LEU HD2 H 0.880 . . 201 318 283 LEU CD1 C 23.401 . . 202 318 283 LEU CD2 C 25.184 . . 203 322 287 LEU HD1 H 0.404 . . 204 322 287 LEU HD2 H 0.793 . . 205 322 287 LEU CD1 C 26.136 . . 206 322 287 LEU CD2 C 22.677 . . 207 323 288 VAL HG1 H 0.300 . . 208 323 288 VAL HG2 H 0.616 . . 209 323 288 VAL CG1 C 21.740 . . 210 323 288 VAL CG2 C 22.478 . . 211 325 290 VAL HG1 H 0.908 . . 212 325 290 VAL HG2 H 1.041 . . 213 325 290 VAL CG1 C 21.076 . . 214 325 290 VAL CG2 C 22.182 . . 215 326 291 LEU HD1 H 0.902 . . 216 326 291 LEU HD2 H 1.002 . . 217 326 291 LEU CD1 C 23.234 . . 218 326 291 LEU CD2 C 25.197 . . 219 330 295 ILE HD1 H 0.719 . . 220 330 295 ILE CD1 C 13.501 . . 221 334 299 LEU HD1 H 0.939 . . 222 334 299 LEU HD2 H 0.979 . . 223 334 299 LEU CD1 C 22.320 . . 224 334 299 LEU CD2 C 21.264 . . 225 341 306 LEU HD1 H 0.920 . . 226 341 306 LEU HD2 H 0.910 . . 227 341 306 LEU CD1 C 24.234 . . 228 341 306 LEU CD2 C 25.049 . . stop_ save_