data_26012 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural Model for the N-terminal Domain of Human Cdc37 ; _BMRB_accession_number 26012 _BMRB_flat_file_name bmr26012.str _Entry_type original _Submission_date 2016-03-23 _Accession_date 2016-05-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'N-terminal Domain of Human Cdc37' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Ziming . . 2 Keramisanou Dimitra . . 3 Gelis Ioannis . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 477 "13C chemical shifts" 501 "15N chemical shifts" 117 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-06-29 update author 'update assignments and sequence with full protein' 2016-06-24 update author 'update assignments' 2016-05-09 original author 'original release' stop_ _Original_release_date 2016-05-09 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; Molecular Mechanism of Protein Kinase Recognition and Sorting by the Hsp90 Kinome-Specific Cochaperone Cdc37. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27105117 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Keramisanou Dimitra K . 2 Aboalroub Adam A . 3 Zhang Ziming Z . 4 Liu Wenjun L . 5 Marshall Devon M . 6 Diviney Andrea D . 7 Larsen Randy L W 8 Landgraf Ralf L . 9 Gelis Ioannis G . stop_ _Journal_abbreviation 'Mol. Cell' _Journal_name_full 'Molecular cell' _Journal_volume 62 _Journal_issue 2 _Journal_ASTM MOCEFL _Journal_ISSN 1097-2765 _Journal_CSD 2168 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 260 _Page_last 271 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'N-terminal Domain of Human Cdc37' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $N-Cdc37 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_N-Cdc37 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common N-Cdc37 _Molecular_mass 15212.184 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 380 _Mol_residue_sequence ; GHMVDYSVWDHIEVSDDEDE THPNIDTASLFRWRHQARVE RMEQFQKEKEELDRGCRECK RKVAECQRKLKELEVAEGGK AELERLQAEAQQLRKEERSW EQKLEEMRKKEKSMPWNVDT LSKDGFSKSMVNTKPEKTEE DSEEVREQKHKTFVEKYEKQ IKHFGMLRRWDDSQKYLSDN VHLVCEETANYLVIWCIDLE VEEKCALMEQVAHQTIVMQF ILELAKSLKVDPRACFRQFF TKIKTADRQYMEGFNDELEA FKERVRGRAKLRIEKAMKEY EEEERKKRLGPGGLDPVEVY ESLPEELQKCFDVKDVQMLQ DAISKMDPTDAKYHMQRCID SGLWVPNSKASEAKEGEEAG PGDPLLEAVPKTGDEKDVSV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 HIS 3 1 MET 4 2 VAL 5 3 ASP 6 4 TYR 7 5 SER 8 6 VAL 9 7 TRP 10 8 ASP 11 9 HIS 12 10 ILE 13 11 GLU 14 12 VAL 15 13 SER 16 14 ASP 17 15 ASP 18 16 GLU 19 17 ASP 20 18 GLU 21 19 THR 22 20 HIS 23 21 PRO 24 22 ASN 25 23 ILE 26 24 ASP 27 25 THR 28 26 ALA 29 27 SER 30 28 LEU 31 29 PHE 32 30 ARG 33 31 TRP 34 32 ARG 35 33 HIS 36 34 GLN 37 35 ALA 38 36 ARG 39 37 VAL 40 38 GLU 41 39 ARG 42 40 MET 43 41 GLU 44 42 GLN 45 43 PHE 46 44 GLN 47 45 LYS 48 46 GLU 49 47 LYS 50 48 GLU 51 49 GLU 52 50 LEU 53 51 ASP 54 52 ARG 55 53 GLY 56 54 CYS 57 55 ARG 58 56 GLU 59 57 CYS 60 58 LYS 61 59 ARG 62 60 LYS 63 61 VAL 64 62 ALA 65 63 GLU 66 64 CYS 67 65 GLN 68 66 ARG 69 67 LYS 70 68 LEU 71 69 LYS 72 70 GLU 73 71 LEU 74 72 GLU 75 73 VAL 76 74 ALA 77 75 GLU 78 76 GLY 79 77 GLY 80 78 LYS 81 79 ALA 82 80 GLU 83 81 LEU 84 82 GLU 85 83 ARG 86 84 LEU 87 85 GLN 88 86 ALA 89 87 GLU 90 88 ALA 91 89 GLN 92 90 GLN 93 91 LEU 94 92 ARG 95 93 LYS 96 94 GLU 97 95 GLU 98 96 ARG 99 97 SER 100 98 TRP 101 99 GLU 102 100 GLN 103 101 LYS 104 102 LEU 105 103 GLU 106 104 GLU 107 105 MET 108 106 ARG 109 107 LYS 110 108 LYS 111 109 GLU 112 110 LYS 113 111 SER 114 112 MET 115 113 PRO 116 114 TRP 117 115 ASN 118 116 VAL 119 117 ASP 120 118 THR 121 119 LEU 122 120 SER 123 121 LYS 124 122 ASP 125 123 GLY 126 124 PHE 127 125 SER 128 126 LYS 129 127 SER 130 128 MET 131 129 VAL 132 130 ASN 133 131 THR 134 132 LYS 135 133 PRO 136 134 GLU 137 135 LYS 138 136 THR 139 137 GLU 140 138 GLU 141 139 ASP 142 140 SER 143 141 GLU 144 142 GLU 145 143 VAL 146 144 ARG 147 145 GLU 148 146 GLN 149 147 LYS 150 148 HIS 151 149 LYS 152 150 THR 153 151 PHE 154 152 VAL 155 153 GLU 156 154 LYS 157 155 TYR 158 156 GLU 159 157 LYS 160 158 GLN 161 159 ILE 162 160 LYS 163 161 HIS 164 162 PHE 165 163 GLY 166 164 MET 167 165 LEU 168 166 ARG 169 167 ARG 170 168 TRP 171 169 ASP 172 170 ASP 173 171 SER 174 172 GLN 175 173 LYS 176 174 TYR 177 175 LEU 178 176 SER 179 177 ASP 180 178 ASN 181 179 VAL 182 180 HIS 183 181 LEU 184 182 VAL 185 183 CYS 186 184 GLU 187 185 GLU 188 186 THR 189 187 ALA 190 188 ASN 191 189 TYR 192 190 LEU 193 191 VAL 194 192 ILE 195 193 TRP 196 194 CYS 197 195 ILE 198 196 ASP 199 197 LEU 200 198 GLU 201 199 VAL 202 200 GLU 203 201 GLU 204 202 LYS 205 203 CYS 206 204 ALA 207 205 LEU 208 206 MET 209 207 GLU 210 208 GLN 211 209 VAL 212 210 ALA 213 211 HIS 214 212 GLN 215 213 THR 216 214 ILE 217 215 VAL 218 216 MET 219 217 GLN 220 218 PHE 221 219 ILE 222 220 LEU 223 221 GLU 224 222 LEU 225 223 ALA 226 224 LYS 227 225 SER 228 226 LEU 229 227 LYS 230 228 VAL 231 229 ASP 232 230 PRO 233 231 ARG 234 232 ALA 235 233 CYS 236 234 PHE 237 235 ARG 238 236 GLN 239 237 PHE 240 238 PHE 241 239 THR 242 240 LYS 243 241 ILE 244 242 LYS 245 243 THR 246 244 ALA 247 245 ASP 248 246 ARG 249 247 GLN 250 248 TYR 251 249 MET 252 250 GLU 253 251 GLY 254 252 PHE 255 253 ASN 256 254 ASP 257 255 GLU 258 256 LEU 259 257 GLU 260 258 ALA 261 259 PHE 262 260 LYS 263 261 GLU 264 262 ARG 265 263 VAL 266 264 ARG 267 265 GLY 268 266 ARG 269 267 ALA 270 268 LYS 271 269 LEU 272 270 ARG 273 271 ILE 274 272 GLU 275 273 LYS 276 274 ALA 277 275 MET 278 276 LYS 279 277 GLU 280 278 TYR 281 279 GLU 282 280 GLU 283 281 GLU 284 282 GLU 285 283 ARG 286 284 LYS 287 285 LYS 288 286 ARG 289 287 LEU 290 288 GLY 291 289 PRO 292 290 GLY 293 291 GLY 294 292 LEU 295 293 ASP 296 294 PRO 297 295 VAL 298 296 GLU 299 297 VAL 300 298 TYR 301 299 GLU 302 300 SER 303 301 LEU 304 302 PRO 305 303 GLU 306 304 GLU 307 305 LEU 308 306 GLN 309 307 LYS 310 308 CYS 311 309 PHE 312 310 ASP 313 311 VAL 314 312 LYS 315 313 ASP 316 314 VAL 317 315 GLN 318 316 MET 319 317 LEU 320 318 GLN 321 319 ASP 322 320 ALA 323 321 ILE 324 322 SER 325 323 LYS 326 324 MET 327 325 ASP 328 326 PRO 329 327 THR 330 328 ASP 331 329 ALA 332 330 LYS 333 331 TYR 334 332 HIS 335 333 MET 336 334 GLN 337 335 ARG 338 336 CYS 339 337 ILE 340 338 ASP 341 339 SER 342 340 GLY 343 341 LEU 344 342 TRP 345 343 VAL 346 344 PRO 347 345 ASN 348 346 SER 349 347 LYS 350 348 ALA 351 349 SER 352 350 GLU 353 351 ALA 354 352 LYS 355 353 GLU 356 354 GLY 357 355 GLU 358 356 GLU 359 357 ALA 360 358 GLY 361 359 PRO 362 360 GLY 363 361 ASP 364 362 PRO 365 363 LEU 366 364 LEU 367 365 GLU 368 366 ALA 369 367 VAL 370 368 PRO 371 369 LYS 372 370 THR 373 371 GLY 374 372 ASP 375 373 GLU 376 374 LYS 377 375 ASP 378 376 VAL 379 377 SER 380 378 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value UNP Q16543 CDC37 . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $N-Cdc37 Human 9606 Eukaryota Metazoa Homo sapiens 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 $N-Cdc37 'recombinant technology' . Escherichia coli BL21DE3 pdbHis.MBP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N_labeled _Saveframe_category sample _Sample_type solution _Details 'N15 labeled sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $N-Cdc37 0.5 mM '[U-100% 15N]' NaCl 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_methyl_labeled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $N-Cdc37 0.5 mM 'U-2H; VILMA methyl 1H/13C' NaCl 100 mM 'natural abundance' D2O 100 % [U-2H] stop_ save_ save_13C_15N_labeled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $N-Cdc37 0.5 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % [U-2H] 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Uniform NMR System' _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Uniform NMR System' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N_labeled save_ save_2D_1H-13C_HMQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $methyl_labeled save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $13C_15N_labeled save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $13C_15N_labeled save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $13C_15N_labeled save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $13C_15N_labeled save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C_15N_labeled save_ save_3D_HCACO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $13C_15N_labeled save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $13C_15N_labeled save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $13C_15N_labeled save_ save_3D_C(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $13C_15N_labeled save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N_labeled save_ save_3D_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $13C_15N_labeled save_ save_HMQC-NOESY-HMQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name HMQC-NOESY-HMQC _Sample_label $methyl_labeled 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' 0.1 . M pH 7.5 . pH pressure 1 . atm temperature 303 . 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 water C 13 protons ppm 4.725 na indirect . . . 0.251449530 water H 1 protons ppm 4.725 internal direct . . . 1 water N 15 protons ppm 4.725 na indirect . . . 0.101329118 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-15N HSQC' '2D 1H-13C HMQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HCACO' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D C(CO)NH' HMQC-NOESY-HMQC stop_ loop_ _Sample_label $15N_labeled $methyl_labeled $13C_15N_labeled stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 1 3 MET HE H 3.158 . . 2 1 3 MET CE C 17.091 . . 3 2 4 VAL H H 8.100 . . 4 2 4 VAL HA H 3.998 . . 5 2 4 VAL HB H 1.890 . . 6 2 4 VAL HG1 H 0.684 . . 7 2 4 VAL HG2 H 0.791 . . 8 2 4 VAL C C 175.117 . . 9 2 4 VAL CA C 62.288 . . 10 2 4 VAL CB C 33.055 . . 11 2 4 VAL CG1 C 21.045 . . 12 2 4 VAL CG2 C 20.580 . . 13 2 4 VAL N N 121.341 . . 14 3 5 ASP H H 8.213 . . 15 3 5 ASP HA H 4.603 . . 16 3 5 ASP HB2 H 2.694 . . 17 3 5 ASP HB3 H 2.558 . . 18 3 5 ASP C C 175.851 . . 19 3 5 ASP CA C 53.802 . . 20 3 5 ASP CB C 41.327 . . 21 3 5 ASP N N 123.519 . . 22 4 6 TYR H H 8.092 . . 23 4 6 TYR HA H 4.469 . . 24 4 6 TYR HB2 H 3.079 . . 25 4 6 TYR HB3 H 2.851 . . 26 4 6 TYR C C 175.906 . . 27 4 6 TYR CA C 58.494 . . 28 4 6 TYR CB C 38.598 . . 29 4 6 TYR N N 121.521 . . 30 5 7 SER H H 8.366 . . 31 5 7 SER HA H 4.366 . . 32 5 7 SER HB2 H 3.831 . . 33 5 7 SER HB3 H 3.773 . . 34 5 7 SER C C 174.841 . . 35 5 7 SER CA C 59.106 . . 36 5 7 SER CB C 63.874 . . 37 5 7 SER N N 117.292 . . 38 6 8 VAL H H 7.724 . . 39 6 8 VAL HA H 4.019 . . 40 6 8 VAL HB H 1.938 . . 41 6 8 VAL HG1 H 0.684 . . 42 6 8 VAL HG2 H 0.687 . . 43 6 8 VAL C C 175.914 . . 44 6 8 VAL CA C 62.817 . . 45 6 8 VAL CB C 32.406 . . 46 6 8 VAL CG1 C 20.946 . . 47 6 8 VAL CG2 C 20.112 . . 48 6 8 VAL N N 120.079 . . 49 7 9 TRP H H 7.841 . . 50 7 9 TRP HA H 4.734 . . 51 7 9 TRP HB2 H 3.327 . . 52 7 9 TRP HB3 H 3.105 . . 53 7 9 TRP HE1 H 10.100 . . 54 7 9 TRP C C 175.924 . . 55 7 9 TRP CA C 57.163 . . 56 7 9 TRP CB C 29.689 . . 57 7 9 TRP N N 122.170 . . 58 7 9 TRP NE1 N 129.258 . . 59 8 10 ASP H H 7.978 . . 60 8 10 ASP HA H 4.533 . . 61 8 10 ASP HB2 H 2.521 . . 62 8 10 ASP HB3 H 2.521 . . 63 8 10 ASP C C 175.725 . . 64 8 10 ASP CA C 55.002 . . 65 8 10 ASP CB C 41.197 . . 66 8 10 ASP N N 120.791 . . 67 9 11 HIS H H 7.948 . . 68 9 11 HIS HA H 4.368 . . 69 9 11 HIS HB2 H 3.057 . . 70 9 11 HIS HB3 H 2.993 . . 71 9 11 HIS C C 174.765 . . 72 9 11 HIS CA C 56.337 . . 73 9 11 HIS CB C 30.586 . . 74 9 11 HIS N N 118.450 . . 75 10 12 ILE H H 7.816 . . 76 10 12 ILE HA H 4.109 . . 77 10 12 ILE HB H 1.779 . . 78 10 12 ILE HG12 H 1.363 . . 79 10 12 ILE HG13 H 1.060 . . 80 10 12 ILE HG2 H 0.820 . . 81 10 12 ILE HD1 H 0.745 . . 82 10 12 ILE C C 175.602 . . 83 10 12 ILE CA C 61.034 . . 84 10 12 ILE CB C 39.080 . . 85 10 12 ILE CG1 C 27.417 . . 86 10 12 ILE CG2 C 17.731 . . 87 10 12 ILE CD1 C 13.001 . . 88 10 12 ILE N N 122.128 . . 89 11 13 GLU H H 8.404 . . 90 11 13 GLU HA H 4.339 . . 91 11 13 GLU HB2 H 1.946 . . 92 11 13 GLU HB3 H 1.910 . . 93 11 13 GLU HG2 H 2.249 . . 94 11 13 GLU HG3 H 2.215 . . 95 11 13 GLU C C 176.038 . . 96 11 13 GLU CA C 56.336 . . 97 11 13 GLU CB C 30.524 . . 98 11 13 GLU N N 125.239 . . 99 12 14 VAL H H 8.194 . . 100 12 14 VAL HA H 4.186 . . 101 12 14 VAL HB H 2.059 . . 102 12 14 VAL HG1 H 0.889 . . 103 12 14 VAL HG2 H 0.881 . . 104 12 14 VAL C C 175.859 . . 105 12 14 VAL CA C 62.001 . . 106 12 14 VAL CB C 33.254 . . 107 12 14 VAL CG1 C 21.304 . . 108 12 14 VAL CG2 C 20.450 . . 109 12 14 VAL N N 121.648 . . 110 13 15 SER H H 8.436 . . 111 13 15 SER HA H 4.522 . . 112 13 15 SER HB2 H 3.877 . . 113 13 15 SER HB3 H 3.841 . . 114 13 15 SER C C 174.249 . . 115 13 15 SER CA C 58.010 . . 116 13 15 SER CB C 64.257 . . 117 13 15 SER N N 119.947 . . 118 14 16 ASP H H 8.437 . . 119 14 16 ASP HA H 4.636 . . 120 14 16 ASP HB2 H 2.694 . . 121 14 16 ASP HB3 H 2.630 . . 122 14 16 ASP C C 175.956 . . 123 14 16 ASP CA C 54.624 . . 124 14 16 ASP CB C 41.413 . . 125 14 16 ASP N N 122.922 . . 126 15 17 ASP H H 8.272 . . 127 15 17 ASP HA H 4.502 . . 128 15 17 ASP HB2 H 2.699 . . 129 15 17 ASP HB3 H 2.602 . . 130 15 17 ASP C C 176.364 . . 131 15 17 ASP CA C 54.590 . . 132 15 17 ASP CB C 41.439 . . 133 15 17 ASP N N 120.193 . . 134 16 18 GLU H H 8.300 . . 135 16 18 GLU HA H 4.258 . . 136 16 18 GLU HB2 H 2.004 . . 137 16 18 GLU HB3 H 1.948 . . 138 16 18 GLU HG2 H 2.281 . . 139 16 18 GLU HG3 H 2.226 . . 140 16 18 GLU C C 176.327 . . 141 16 18 GLU CA C 56.877 . . 142 16 18 GLU CB C 30.417 . . 143 16 18 GLU N N 121.005 . . 144 17 19 ASP H H 8.300 . . 145 17 19 ASP HA H 4.591 . . 146 17 19 ASP HB2 H 2.687 . . 147 17 19 ASP HB3 H 2.633 . . 148 17 19 ASP C C 176.433 . . 149 17 19 ASP CA C 54.573 . . 150 17 19 ASP CB C 41.491 . . 151 17 19 ASP N N 121.016 . . 152 18 20 GLU H H 8.384 . . 153 18 20 GLU HA H 4.285 . . 154 18 20 GLU HB2 H 2.065 . . 155 18 20 GLU HB3 H 1.952 . . 156 18 20 GLU HG2 H 2.260 . . 157 18 20 GLU HG3 H 2.232 . . 158 18 20 GLU C C 176.572 . . 159 18 20 GLU CA C 56.937 . . 160 18 20 GLU CB C 30.306 . . 161 18 20 GLU N N 121.426 . . 162 19 21 THR H H 8.206 . . 163 19 21 THR HA H 4.229 . . 164 19 21 THR HG2 H 1.135 . . 165 19 21 THR C C 174.136 . . 166 19 21 THR CA C 62.348 . . 167 19 21 THR CB C 69.785 . . 168 19 21 THR N N 114.276 . . 169 20 22 HIS H H 8.212 . . 170 20 22 HIS HB2 H 3.051 . . 171 20 22 HIS HB3 H 3.034 . . 172 20 22 HIS C C 173.282 . . 173 20 22 HIS CA C 54.407 . . 174 20 22 HIS CB C 30.324 . . 175 20 22 HIS N N 122.388 . . 176 21 23 PRO HA H 4.412 . . 177 21 23 PRO HB2 H 2.228 . . 178 21 23 PRO HB3 H 1.866 . . 179 21 23 PRO HD2 H 3.622 . . 180 21 23 PRO HD3 H 3.388 . . 181 21 23 PRO C C 176.735 . . 182 21 23 PRO CA C 63.557 . . 183 21 23 PRO CB C 32.318 . . 184 21 23 PRO CG C 27.487 . . 185 21 23 PRO CD C 50.789 . . 186 22 24 ASN H H 8.800 . . 187 22 24 ASN HA H 4.730 . . 188 22 24 ASN C C 175.060 . . 189 22 24 ASN CA C 53.424 . . 190 22 24 ASN CB C 38.861 . . 191 22 24 ASN N N 118.622 . . 192 23 25 ILE H H 7.952 . . 193 23 25 ILE HA H 4.189 . . 194 23 25 ILE HB H 1.841 . . 195 23 25 ILE HG12 H 1.389 . . 196 23 25 ILE HG13 H 1.128 . . 197 23 25 ILE HG2 H 0.849 . . 198 23 25 ILE HD1 H 0.764 . . 199 23 25 ILE C C 175.523 . . 200 23 25 ILE CA C 61.207 . . 201 23 25 ILE CB C 39.309 . . 202 23 25 ILE CG1 C 27.446 . . 203 23 25 ILE CG2 C 17.785 . . 204 23 25 ILE CD1 C 13.140 . . 205 23 25 ILE N N 120.351 . . 206 24 26 ASP H H 8.342 . . 207 24 26 ASP HA H 4.690 . . 208 24 26 ASP HB2 H 2.762 . . 209 24 26 ASP HB3 H 2.741 . . 210 24 26 ASP C C 176.860 . . 211 24 26 ASP CA C 54.204 . . 212 24 26 ASP CB C 41.271 . . 213 24 26 ASP N N 123.743 . . 214 25 27 THR H H 8.202 . . 215 25 27 THR HA H 4.062 . . 216 25 27 THR HB H 4.412 . . 217 25 27 THR HG2 H 1.219 . . 218 25 27 THR C C 175.535 . . 219 25 27 THR CA C 64.061 . . 220 25 27 THR CB C 69.163 . . 221 25 27 THR CG2 C 22.255 . . 222 25 27 THR N N 115.954 . . 223 26 28 ALA H H 8.300 . . 224 26 28 ALA HA H 4.239 . . 225 26 28 ALA HB H 1.449 . . 226 26 28 ALA C C 179.405 . . 227 26 28 ALA CA C 54.511 . . 228 26 28 ALA CB C 18.597 . . 229 26 28 ALA N N 124.701 . . 230 27 29 SER H H 8.033 . . 231 27 29 SER HA H 4.261 . . 232 27 29 SER HB2 H 3.886 . . 233 27 29 SER HB3 H 3.768 . . 234 27 29 SER C C 175.488 . . 235 27 29 SER CA C 60.192 . . 236 27 29 SER CB C 63.210 . . 237 27 29 SER N N 114.050 . . 238 28 30 LEU H H 7.904 . . 239 28 30 LEU HG H 1.542 . . 240 28 30 LEU HD1 H 0.832 . . 241 28 30 LEU HD2 H 0.765 . . 242 28 30 LEU C C 177.993 . . 243 28 30 LEU CA C 57.052 . . 244 28 30 LEU CB C 42.064 . . 245 28 30 LEU CG C 27.240 . . 246 28 30 LEU CD1 C 24.642 . . 247 28 30 LEU CD2 C 23.961 . . 248 28 30 LEU N N 123.087 . . 249 29 31 PHE H H 8.109 . . 250 29 31 PHE HA H 4.378 . . 251 29 31 PHE C C 177.102 . . 252 29 31 PHE CA C 59.591 . . 253 29 31 PHE CB C 38.949 . . 254 29 31 PHE N N 118.617 . . 255 31 33 TRP HE1 H 10.168 . . 256 31 33 TRP NE1 N 129.334 . . 257 33 35 HIS C C 176.529 . . 258 33 35 HIS CA C 58.839 . . 259 33 35 HIS CB C 30.951 . . 260 34 36 GLN H H 8.149 . . 261 34 36 GLN HA H 4.093 . . 262 34 36 GLN C C 176.989 . . 263 34 36 GLN CA C 57.879 . . 264 34 36 GLN CB C 28.798 . . 265 34 36 GLN N N 119.485 . . 266 35 37 ALA H H 8.129 . . 267 35 37 ALA HA H 4.171 . . 268 35 37 ALA HB H 1.315 . . 269 35 37 ALA C C 179.354 . . 270 35 37 ALA CA C 54.146 . . 271 35 37 ALA CB C 18.527 . . 272 35 37 ALA N N 122.219 . . 273 36 38 ARG H H 7.868 . . 274 36 38 ARG C C 177.785 . . 275 36 38 ARG CA C 58.766 . . 276 36 38 ARG CB C 32.623 . . 277 36 38 ARG N N 119.364 . . 278 37 39 VAL H H 7.995 . . 279 37 39 VAL HA H 3.702 . . 280 37 39 VAL HB H 2.003 . . 281 37 39 VAL HG1 H 0.846 . . 282 37 39 VAL HG2 H 0.883 . . 283 37 39 VAL C C 177.878 . . 284 37 39 VAL CA C 65.604 . . 285 37 39 VAL CB C 32.062 . . 286 37 39 VAL CG1 C 21.949 . . 287 37 39 VAL CG2 C 21.226 . . 288 37 39 VAL N N 120.033 . . 289 38 40 GLU H H 8.258 . . 290 38 40 GLU C C 178.976 . . 291 38 40 GLU CA C 59.169 . . 292 38 40 GLU N N 120.868 . . 293 40 42 MET HE H 1.799 . . 294 40 42 MET C C 178.330 . . 295 40 42 MET CA C 58.811 . . 296 40 42 MET CB C 32.619 . . 297 40 42 MET CE C 17.505 . . 298 41 43 GLU H H 8.472 . . 299 41 43 GLU HA H 4.107 . . 300 41 43 GLU C C 179.297 . . 301 41 43 GLU CA C 59.602 . . 302 41 43 GLU CB C 29.568 . . 303 41 43 GLU CG C 36.653 . . 304 41 43 GLU N N 120.484 . . 305 42 44 GLN H H 8.108 . . 306 42 44 GLN C C 178.216 . . 307 42 44 GLN CA C 58.796 . . 308 42 44 GLN CB C 28.132 . . 309 42 44 GLN N N 119.633 . . 310 43 45 PHE H H 8.204 . . 311 43 45 PHE HA H 3.833 . . 312 43 45 PHE C C 176.437 . . 313 43 45 PHE CA C 61.280 . . 314 43 45 PHE N N 120.949 . . 315 44 46 GLN H H 8.351 . . 316 44 46 GLN HA H 3.972 . . 317 44 46 GLN CA C 59.037 . . 318 44 46 GLN N N 117.946 . . 319 45 47 LYS H H 8.083 . . 320 46 48 GLU C C 179.336 . . 321 46 48 GLU CA C 59.587 . . 322 46 48 GLU CB C 29.487 . . 323 47 49 LYS H H 8.378 . . 324 47 49 LYS HA H 3.819 . . 325 47 49 LYS HB2 H 1.740 . . 326 47 49 LYS HB3 H 1.612 . . 327 47 49 LYS HG2 H 1.442 . . 328 47 49 LYS HG3 H 1.385 . . 329 47 49 LYS HE2 H 2.968 . . 330 47 49 LYS HE3 H 2.968 . . 331 47 49 LYS C C 178.244 . . 332 47 49 LYS CA C 60.449 . . 333 47 49 LYS CB C 32.127 . . 334 47 49 LYS N N 120.542 . . 335 48 50 GLU H H 8.189 . . 336 48 50 GLU HA H 4.110 . . 337 48 50 GLU C C 179.349 . . 338 48 50 GLU CA C 59.509 . . 339 48 50 GLU CB C 29.297 . . 340 48 50 GLU N N 119.143 . . 341 49 51 GLU H H 7.972 . . 342 49 51 GLU HA H 4.095 . . 343 49 51 GLU HB2 H 2.217 . . 344 49 51 GLU HB3 H 2.148 . . 345 49 51 GLU C C 179.739 . . 346 49 51 GLU CA C 59.538 . . 347 49 51 GLU CB C 29.366 . . 348 49 51 GLU N N 119.922 . . 349 50 52 LEU H H 8.081 . . 350 50 52 LEU HA H 4.158 . . 351 50 52 LEU HD1 H 1.026 . . 352 50 52 LEU HD2 H 1.152 . . 353 50 52 LEU C C 178.552 . . 354 50 52 LEU CA C 58.009 . . 355 50 52 LEU CB C 42.719 . . 356 50 52 LEU CD1 C 26.582 . . 357 50 52 LEU CD2 C 24.440 . . 358 50 52 LEU N N 121.590 . . 359 51 53 ASP H H 8.482 . . 360 51 53 ASP HA H 4.318 . . 361 51 53 ASP HB2 H 2.765 . . 362 51 53 ASP HB3 H 2.723 . . 363 51 53 ASP C C 178.623 . . 364 51 53 ASP CA C 57.860 . . 365 51 53 ASP CB C 41.733 . . 366 51 53 ASP N N 120.016 . . 367 52 54 ARG H H 8.200 . . 368 52 54 ARG HA H 3.957 . . 369 52 54 ARG HB2 H 1.883 . . 370 52 54 ARG HB3 H 1.796 . . 371 52 54 ARG C C 179.144 . . 372 52 54 ARG CA C 59.860 . . 373 52 54 ARG CB C 30.087 . . 374 52 54 ARG N N 118.945 . . 375 53 55 GLY H H 7.941 . . 376 53 55 GLY HA2 H 4.130 . . 377 53 55 GLY C C 175.561 . . 378 53 55 GLY CA C 46.146 . . 379 53 55 GLY N N 107.823 . . 380 54 56 CYS H H 8.009 . . 381 54 56 CYS HB2 H 3.125 . . 382 54 56 CYS HB3 H 2.869 . . 383 54 56 CYS C C 176.470 . . 384 54 56 CYS CA C 62.233 . . 385 54 56 CYS CB C 30.083 . . 386 54 56 CYS N N 121.863 . . 387 55 57 ARG H H 8.199 . . 388 55 57 ARG C C 179.378 . . 389 55 57 ARG CA C 60.024 . . 390 55 57 ARG CB C 30.082 . . 391 55 57 ARG N N 118.569 . . 392 56 58 GLU H H 8.080 . . 393 56 58 GLU C C 178.151 . . 394 56 58 GLU CA C 58.756 . . 395 56 58 GLU CB C 29.332 . . 396 56 58 GLU N N 120.941 . . 397 57 59 CYS H H 7.695 . . 398 57 59 CYS HA H 4.107 . . 399 57 59 CYS HB2 H 3.074 . . 400 57 59 CYS HB3 H 2.859 . . 401 57 59 CYS C C 176.907 . . 402 57 59 CYS CA C 63.203 . . 403 57 59 CYS CB C 27.142 . . 404 57 59 CYS N N 120.510 . . 405 58 60 LYS H H 8.398 . . 406 58 60 LYS HA H 3.890 . . 407 58 60 LYS C C 179.723 . . 408 58 60 LYS CA C 60.593 . . 409 58 60 LYS CB C 32.202 . . 410 58 60 LYS N N 117.951 . . 411 59 61 ARG H H 8.011 . . 412 59 61 ARG C C 179.069 . . 413 59 61 ARG CA C 59.680 . . 414 59 61 ARG CB C 32.880 . . 415 59 61 ARG N N 121.774 . . 416 60 62 LYS H H 7.974 . . 417 60 62 LYS HA H 4.072 . . 418 60 62 LYS C C 180.444 . . 419 60 62 LYS CA C 60.393 . . 420 60 62 LYS CB C 30.427 . . 421 60 62 LYS N N 120.800 . . 422 61 63 VAL H H 8.888 . . 423 61 63 VAL HA H 3.578 . . 424 61 63 VAL HB H 2.241 . . 425 61 63 VAL HG1 H 1.103 . . 426 61 63 VAL HG2 H 0.961 . . 427 61 63 VAL C C 177.897 . . 428 61 63 VAL CA C 67.240 . . 429 61 63 VAL CB C 32.408 . . 430 61 63 VAL CG1 C 24.071 . . 431 61 63 VAL CG2 C 21.119 . . 432 61 63 VAL N N 122.334 . . 433 62 64 ALA H H 7.897 . . 434 62 64 ALA HA H 4.171 . . 435 62 64 ALA HB H 1.560 . . 436 62 64 ALA C C 181.008 . . 437 62 64 ALA CA C 55.246 . . 438 62 64 ALA CB C 17.897 . . 439 62 64 ALA N N 121.972 . . 440 63 65 GLU H H 8.186 . . 441 63 65 GLU HA H 4.115 . . 442 63 65 GLU HG2 H 2.392 . . 443 63 65 GLU HG3 H 2.209 . . 444 63 65 GLU C C 178.076 . . 445 63 65 GLU CA C 59.055 . . 446 63 65 GLU CB C 29.652 . . 447 63 65 GLU N N 119.606 . . 448 64 66 CYS H H 8.187 . . 449 64 66 CYS HA H 4.104 . . 450 64 66 CYS HB2 H 3.018 . . 451 64 66 CYS HB3 H 2.944 . . 452 64 66 CYS C C 176.589 . . 453 64 66 CYS CA C 63.177 . . 454 64 66 CYS CB C 26.890 . . 455 64 66 CYS N N 120.668 . . 456 65 67 GLN H H 8.392 . . 457 65 67 GLN HA H 4.071 . . 458 65 67 GLN HB2 H 2.251 . . 459 65 67 GLN HB3 H 2.121 . . 460 65 67 GLN HG2 H 2.539 . . 461 65 67 GLN HG3 H 2.458 . . 462 65 67 GLN C C 178.649 . . 463 65 67 GLN CA C 59.115 . . 464 65 67 GLN CB C 28.456 . . 465 65 67 GLN N N 116.498 . . 466 66 68 ARG H H 8.043 . . 467 66 68 ARG HA H 4.156 . . 468 66 68 ARG C C 178.853 . . 469 66 68 ARG CA C 59.786 . . 470 66 68 ARG CB C 30.019 . . 471 66 68 ARG N N 120.449 . . 472 67 69 LYS H H 7.978 . . 473 67 69 LYS HA H 4.085 . . 474 67 69 LYS HB2 H 1.731 . . 475 67 69 LYS HB3 H 1.731 . . 476 67 69 LYS C C 179.375 . . 477 67 69 LYS CA C 59.548 . . 478 67 69 LYS CB C 32.749 . . 479 67 69 LYS N N 119.840 . . 480 68 70 LEU H H 8.486 . . 481 68 70 LEU HA H 3.965 . . 482 68 70 LEU HD1 H 0.887 . . 483 68 70 LEU HD2 H 0.894 . . 484 68 70 LEU C C 178.784 . . 485 68 70 LEU CA C 58.656 . . 486 68 70 LEU CB C 42.341 . . 487 68 70 LEU CD1 C 25.598 . . 488 68 70 LEU CD2 C 24.831 . . 489 68 70 LEU N N 120.558 . . 490 69 71 LYS H H 7.793 . . 491 69 71 LYS HA H 4.138 . . 492 69 71 LYS C C 179.295 . . 493 69 71 LYS CA C 58.619 . . 494 69 71 LYS CB C 31.863 . . 495 69 71 LYS N N 118.521 . . 496 70 72 GLU H H 7.817 . . 497 70 72 GLU HA H 4.070 . . 498 70 72 GLU HB2 H 2.242 . . 499 70 72 GLU HB3 H 2.121 . . 500 70 72 GLU C C 178.852 . . 501 70 72 GLU CA C 58.744 . . 502 70 72 GLU CB C 29.848 . . 503 70 72 GLU N N 117.931 . . 504 71 73 LEU H H 7.911 . . 505 71 73 LEU HA H 4.201 . . 506 71 73 LEU HD1 H 0.887 . . 507 71 73 LEU HD2 H 0.873 . . 508 71 73 LEU C C 178.737 . . 509 71 73 LEU CA C 56.831 . . 510 71 73 LEU CB C 42.508 . . 511 71 73 LEU CD1 C 25.633 . . 512 71 73 LEU CD2 C 24.039 . . 513 71 73 LEU N N 119.763 . . 514 72 74 GLU H H 8.143 . . 515 72 74 GLU HA H 4.074 . . 516 72 74 GLU HB2 H 2.238 . . 517 72 74 GLU HB3 H 2.113 . . 518 72 74 GLU HG2 H 2.231 . . 519 72 74 GLU HG3 H 2.105 . . 520 72 74 GLU C C 178.393 . . 521 72 74 GLU CA C 58.973 . . 522 72 74 GLU CB C 30.173 . . 523 72 74 GLU N N 119.863 . . 524 73 75 VAL H H 7.515 . . 525 73 75 VAL HA H 4.199 . . 526 73 75 VAL HB H 2.308 . . 527 73 75 VAL HG1 H 0.966 . . 528 73 75 VAL HG2 H 1.000 . . 529 73 75 VAL C C 176.212 . . 530 73 75 VAL CA C 62.666 . . 531 73 75 VAL CB C 32.051 . . 532 73 75 VAL CG1 C 21.381 . . 533 73 75 VAL CG2 C 20.333 . . 534 73 75 VAL N N 113.991 . . 535 74 76 ALA H H 7.631 . . 536 74 76 ALA HA H 4.452 . . 537 74 76 ALA HB H 1.462 . . 538 74 76 ALA C C 177.269 . . 539 74 76 ALA CA C 52.181 . . 540 74 76 ALA CB C 19.573 . . 541 74 76 ALA N N 124.271 . . 542 75 77 GLU H H 8.364 . . 543 75 77 GLU HA H 4.199 . . 544 75 77 GLU C C 177.330 . . 545 75 77 GLU CA C 57.358 . . 546 75 77 GLU CB C 29.033 . . 547 75 77 GLU N N 119.816 . . 548 76 78 GLY H H 8.450 . . 549 76 78 GLY C C 174.693 . . 550 76 78 GLY CA C 45.646 . . 551 76 78 GLY N N 108.497 . . 552 77 79 GLY H H 8.307 . . 553 77 79 GLY HA2 H 4.141 . . 554 77 79 GLY HA3 H 3.950 . . 555 77 79 GLY C C 174.672 . . 556 77 79 GLY CA C 45.972 . . 557 77 79 GLY N N 108.017 . . 558 78 80 LYS H H 8.182 . . 559 78 80 LYS C C 178.058 . . 560 78 80 LYS CA C 59.245 . . 561 78 80 LYS CB C 32.552 . . 562 78 80 LYS N N 120.914 . . 563 79 81 ALA H H 8.468 . . 564 79 81 ALA HB H 1.456 . . 565 79 81 ALA C C 180.554 . . 566 79 81 ALA CA C 55.243 . . 567 79 81 ALA CB C 18.068 . . 568 79 81 ALA N N 121.104 . . 569 80 82 GLU H H 8.077 . . 570 80 82 GLU HA H 4.223 . . 571 80 82 GLU HB2 H 2.084 . . 572 80 82 GLU HB3 H 2.014 . . 573 80 82 GLU C C 178.300 . . 574 80 82 GLU CA C 58.714 . . 575 80 82 GLU CB C 29.447 . . 576 80 82 GLU N N 119.323 . . 577 81 83 LEU H H 8.078 . . 578 81 83 LEU HA H 3.965 . . 579 81 83 LEU HD1 H 0.887 . . 580 81 83 LEU HD2 H 0.859 . . 581 81 83 LEU C C 178.651 . . 582 81 83 LEU CA C 58.676 . . 583 81 83 LEU CB C 42.068 . . 584 81 83 LEU CD1 C 25.522 . . 585 81 83 LEU CD2 C 25.483 . . 586 81 83 LEU N N 121.187 . . 587 82 84 GLU H H 8.308 . . 588 82 84 GLU HA H 4.041 . . 589 82 84 GLU C C 179.915 . . 590 82 84 GLU CA C 59.783 . . 591 82 84 GLU CB C 29.361 . . 592 82 84 GLU N N 117.704 . . 593 83 85 ARG H H 7.846 . . 594 83 85 ARG HA H 4.149 . . 595 83 85 ARG HB2 H 1.782 . . 596 83 85 ARG HB3 H 1.610 . . 597 83 85 ARG HD2 H 3.317 . . 598 83 85 ARG HD3 H 3.202 . . 599 83 85 ARG C C 179.518 . . 600 83 85 ARG CA C 59.665 . . 601 83 85 ARG CB C 30.314 . . 602 83 85 ARG N N 120.691 . . 603 84 86 LEU H H 8.251 . . 604 84 86 LEU HA H 4.202 . . 605 84 86 LEU HB2 H 1.541 . . 606 84 86 LEU HB3 H 1.498 . . 607 84 86 LEU HD1 H 0.907 . . 608 84 86 LEU HD2 H 0.961 . . 609 84 86 LEU C C 179.172 . . 610 84 86 LEU CA C 57.695 . . 611 84 86 LEU CB C 42.442 . . 612 84 86 LEU CD1 C 26.238 . . 613 84 86 LEU CD2 C 24.243 . . 614 84 86 LEU N N 121.629 . . 615 85 87 GLN H H 8.753 . . 616 85 87 GLN HA H 4.080 . . 617 85 87 GLN HG2 H 2.383 . . 618 85 87 GLN HG3 H 2.272 . . 619 85 87 GLN C C 179.317 . . 620 85 87 GLN CA C 59.282 . . 621 85 87 GLN CB C 28.248 . . 622 85 87 GLN N N 119.114 . . 623 86 88 ALA H H 7.815 . . 624 86 88 ALA HA H 4.246 . . 625 86 88 ALA HB H 1.576 . . 626 86 88 ALA C C 180.882 . . 627 86 88 ALA CA C 55.180 . . 628 86 88 ALA CB C 17.764 . . 629 86 88 ALA N N 122.472 . . 630 87 89 GLU H H 8.132 . . 631 87 89 GLU HA H 4.099 . . 632 87 89 GLU C C 178.690 . . 633 87 89 GLU CA C 59.755 . . 634 87 89 GLU CB C 29.666 . . 635 87 89 GLU N N 122.240 . . 636 88 90 ALA H H 8.815 . . 637 88 90 ALA HA H 4.104 . . 638 88 90 ALA HB H 1.568 . . 639 88 90 ALA C C 180.443 . . 640 88 90 ALA CA C 55.775 . . 641 88 90 ALA CB C 18.070 . . 642 88 90 ALA N N 122.229 . . 643 89 91 GLN H H 7.852 . . 644 89 91 GLN HA H 4.111 . . 645 89 91 GLN C C 179.127 . . 646 89 91 GLN CA C 59.032 . . 647 89 91 GLN CB C 28.554 . . 648 89 91 GLN N N 116.663 . . 649 90 92 GLN H H 7.885 . . 650 90 92 GLN HA H 4.135 . . 651 90 92 GLN C C 179.227 . . 652 90 92 GLN CA C 58.941 . . 653 90 92 GLN CB C 28.052 . . 654 90 92 GLN N N 120.967 . . 655 91 93 LEU H H 8.827 . . 656 91 93 LEU HD1 H 0.886 . . 657 91 93 LEU HD2 H 1.012 . . 658 91 93 LEU C C 179.020 . . 659 91 93 LEU CA C 57.845 . . 660 91 93 LEU CB C 42.705 . . 661 91 93 LEU CD1 C 26.487 . . 662 91 93 LEU CD2 C 23.388 . . 663 91 93 LEU N N 121.325 . . 664 92 94 ARG H H 8.244 . . 665 92 94 ARG HA H 4.290 . . 666 92 94 ARG HD2 H 3.275 . . 667 92 94 ARG HD3 H 2.996 . . 668 92 94 ARG C C 179.445 . . 669 92 94 ARG CA C 59.115 . . 670 92 94 ARG CB C 29.964 . . 671 92 94 ARG N N 119.022 . . 672 93 95 LYS H H 7.570 . . 673 93 95 LYS HA H 4.091 . . 674 93 95 LYS C C 179.632 . . 675 93 95 LYS CA C 59.896 . . 676 93 95 LYS CB C 32.237 . . 677 93 95 LYS N N 120.631 . . 678 94 96 GLU H H 8.114 . . 679 94 96 GLU HA H 3.991 . . 680 94 96 GLU C C 178.650 . . 681 94 96 GLU CA C 59.644 . . 682 94 96 GLU CB C 29.360 . . 683 94 96 GLU N N 122.377 . . 684 95 97 GLU H H 9.157 . . 685 95 97 GLU C C 178.454 . . 686 95 97 GLU CA C 60.876 . . 687 95 97 GLU CB C 30.465 . . 688 95 97 GLU N N 123.279 . . 689 96 98 ARG H H 7.865 . . 690 96 98 ARG C C 178.875 . . 691 96 98 ARG CA C 58.812 . . 692 96 98 ARG CB C 29.963 . . 693 96 98 ARG N N 117.676 . . 694 97 99 SER H H 7.795 . . 695 97 99 SER HA H 4.332 . . 696 97 99 SER C C 177.662 . . 697 97 99 SER CA C 61.708 . . 698 97 99 SER CB C 62.245 . . 699 97 99 SER N N 115.933 . . 700 98 100 TRP H H 8.444 . . 701 98 100 TRP HA H 4.197 . . 702 98 100 TRP HB2 H 3.589 . . 703 98 100 TRP HB3 H 3.386 . . 704 98 100 TRP HE1 H 11.109 . . 705 98 100 TRP C C 178.574 . . 706 98 100 TRP CA C 61.488 . . 707 98 100 TRP CB C 29.743 . . 708 98 100 TRP N N 121.766 . . 709 98 100 TRP NE1 N 131.035 . . 710 99 101 GLU H H 8.513 . . 711 99 101 GLU C C 180.081 . . 712 99 101 GLU CA C 60.068 . . 713 99 101 GLU CB C 29.727 . . 714 99 101 GLU N N 117.960 . . 715 100 102 GLN H H 8.470 . . 716 100 102 GLN HA H 4.163 . . 717 100 102 GLN C C 178.889 . . 718 100 102 GLN CA C 59.231 . . 719 100 102 GLN CB C 28.352 . . 720 100 102 GLN N N 120.134 . . 721 101 103 LYS H H 8.126 . . 722 101 103 LYS HA H 4.107 . . 723 101 103 LYS C C 180.270 . . 724 101 103 LYS CA C 59.959 . . 725 101 103 LYS N N 120.525 . . 726 102 104 LEU H H 8.499 . . 727 102 104 LEU HA H 4.157 . . 728 102 104 LEU HD1 H 1.046 . . 729 102 104 LEU HD2 H 1.005 . . 730 102 104 LEU C C 179.110 . . 731 102 104 LEU CA C 58.536 . . 732 102 104 LEU CB C 42.093 . . 733 102 104 LEU CD1 C 25.169 . . 734 102 104 LEU CD2 C 25.096 . . 735 102 104 LEU N N 121.857 . . 736 103 105 GLU H H 8.248 . . 737 103 105 GLU HA H 4.173 . . 738 103 105 GLU C C 179.425 . . 739 103 105 GLU CA C 59.431 . . 740 103 105 GLU CB C 29.272 . . 741 103 105 GLU N N 121.001 . . 742 104 106 GLU H H 8.234 . . 743 104 106 GLU HA H 4.097 . . 744 104 106 GLU C C 179.490 . . 745 104 106 GLU CA C 59.440 . . 746 104 106 GLU CB C 29.428 . . 747 104 106 GLU N N 119.440 . . 748 105 107 MET H H 8.055 . . 749 105 107 MET HE H 1.780 . . 750 105 107 MET C C 178.274 . . 751 105 107 MET CA C 58.552 . . 752 105 107 MET CB C 32.168 . . 753 105 107 MET CE C 17.690 . . 754 105 107 MET N N 120.047 . . 755 106 108 ARG H H 8.358 . . 756 106 108 ARG HA H 4.214 . . 757 106 108 ARG C C 179.465 . . 758 106 108 ARG CA C 59.686 . . 759 106 108 ARG CB C 30.309 . . 760 106 108 ARG N N 120.041 . . 761 107 109 LYS H H 7.895 . . 762 107 109 LYS HA H 4.064 . . 763 107 109 LYS C C 179.490 . . 764 107 109 LYS CA C 59.614 . . 765 107 109 LYS CB C 32.465 . . 766 107 109 LYS N N 119.054 . . 767 108 110 LYS H H 8.075 . . 768 108 110 LYS C C 179.145 . . 769 108 110 LYS CA C 59.067 . . 770 108 110 LYS CB C 32.613 . . 771 108 110 LYS N N 120.469 . . 772 109 111 GLU H H 8.435 . . 773 109 111 GLU C C 178.310 . . 774 109 111 GLU CA C 59.527 . . 775 109 111 GLU CB C 30.063 . . 776 109 111 GLU N N 119.946 . . 777 110 112 LYS H H 7.509 . . 778 110 112 LYS C C 176.811 . . 779 110 112 LYS CA C 57.877 . . 780 110 112 LYS CB C 32.419 . . 781 110 112 LYS N N 116.343 . . 782 111 113 SER H H 7.572 . . 783 111 113 SER HA H 4.454 . . 784 111 113 SER HB2 H 3.909 . . 785 111 113 SER HB3 H 3.909 . . 786 111 113 SER C C 174.014 . . 787 111 113 SER CA C 58.351 . . 788 111 113 SER CB C 64.163 . . 789 111 113 SER N N 112.260 . . 790 112 114 MET H H 7.316 . . 791 112 114 MET HA H 4.179 . . 792 112 114 MET HE H 1.858 . . 793 112 114 MET C C 175.317 . . 794 112 114 MET CA C 53.212 . . 795 112 114 MET CB C 30.680 . . 796 112 114 MET CE C 18.139 . . 797 112 114 MET N N 121.046 . . 798 113 115 PRO HA H 4.242 . . 799 113 115 PRO C C 176.375 . . 800 113 115 PRO CA C 64.366 . . 801 113 115 PRO CB C 31.605 . . 802 114 116 TRP H H 6.821 . . 803 114 116 TRP HA H 4.625 . . 804 114 116 TRP HB2 H 3.317 . . 805 114 116 TRP HB3 H 3.151 . . 806 114 116 TRP HE1 H 10.436 . . 807 114 116 TRP C C 175.579 . . 808 114 116 TRP CA C 57.306 . . 809 114 116 TRP CB C 28.355 . . 810 114 116 TRP N N 114.607 . . 811 114 116 TRP NE1 N 131.916 . . 812 115 117 ASN H H 7.731 . . 813 115 117 ASN HB2 H 2.769 . . 814 115 117 ASN HB3 H 2.474 . . 815 115 117 ASN C C 175.071 . . 816 115 117 ASN CA C 53.276 . . 817 115 117 ASN CB C 39.510 . . 818 115 117 ASN N N 119.741 . . 819 116 118 VAL H H 7.694 . . 820 116 118 VAL HA H 4.096 . . 821 116 118 VAL HB H 2.086 . . 822 116 118 VAL HG1 H 0.892 . . 823 116 118 VAL HG2 H 0.882 . . 824 116 118 VAL C C 175.770 . . 825 116 118 VAL CA C 62.743 . . 826 116 118 VAL CB C 32.895 . . 827 116 118 VAL CG1 C 21.183 . . 828 116 118 VAL CG2 C 20.516 . . 829 116 118 VAL N N 119.425 . . 830 117 119 ASP H H 8.367 . . 831 117 119 ASP HB2 H 2.733 . . 832 117 119 ASP HB3 H 2.658 . . 833 117 119 ASP C C 176.751 . . 834 117 119 ASP CA C 54.759 . . 835 117 119 ASP CB C 41.299 . . 836 117 119 ASP N N 123.144 . . 837 118 120 THR H H 8.028 . . 838 118 120 THR HA H 4.284 . . 839 118 120 THR HG2 H 1.197 . . 840 118 120 THR C C 174.798 . . 841 118 120 THR CA C 62.399 . . 842 118 120 THR CB C 69.558 . . 843 118 120 THR N N 113.985 . . 844 119 121 LEU H H 8.135 . . 845 119 121 LEU HA H 4.358 . . 846 119 121 LEU HB2 H 1.678 . . 847 119 121 LEU HB3 H 1.624 . . 848 119 121 LEU HD1 H 0.876 . . 849 119 121 LEU HD2 H 0.818 . . 850 119 121 LEU C C 177.515 . . 851 119 121 LEU CA C 55.614 . . 852 119 121 LEU CB C 42.303 . . 853 119 121 LEU CD1 C 25.005 . . 854 119 121 LEU CD2 C 23.487 . . 855 119 121 LEU N N 123.480 . . 856 120 122 SER H H 8.174 . . 857 120 122 SER HA H 4.420 . . 858 120 122 SER C C 174.899 . . 859 120 122 SER CA C 58.470 . . 860 120 122 SER CB C 63.782 . . 861 120 122 SER N N 116.033 . . 862 121 123 LYS C C 176.462 . . 863 121 123 LYS CA C 56.754 . . 864 121 123 LYS CB C 32.875 . . 865 122 124 ASP H H 8.223 . . 866 122 124 ASP C C 176.604 . . 867 122 124 ASP CA C 54.709 . . 868 122 124 ASP CB C 41.381 . . 869 122 124 ASP N N 120.331 . . 870 123 125 GLY H H 8.180 . . 871 123 125 GLY C C 173.961 . . 872 123 125 GLY CA C 45.565 . . 873 123 125 GLY N N 108.529 . . 874 124 126 PHE H H 8.065 . . 875 124 126 PHE HB2 H 3.218 . . 876 124 126 PHE HB3 H 3.017 . . 877 124 126 PHE C C 175.713 . . 878 124 126 PHE CA C 57.827 . . 879 124 126 PHE CB C 39.789 . . 880 124 126 PHE N N 119.571 . . 881 125 127 SER C C 173.280 . . 882 125 127 SER CA C 58.457 . . 883 125 127 SER CB C 64.099 . . 884 126 128 LYS H H 7.911 . . 885 126 128 LYS HA H 4.146 . . 886 126 128 LYS C C 167.184 . . 887 126 128 LYS CA C 57.895 . . 888 126 128 LYS CB C 33.759 . . 889 126 128 LYS N N 128.164 . . 890 128 130 MET HE H 2.029 . . 891 128 130 MET CE C 17.002 . . 892 152 154 VAL HG1 H 1.031 . . 893 152 154 VAL HG2 H 0.871 . . 894 152 154 VAL CG1 C 12.071 . . 895 152 154 VAL CG2 C 11.489 . . 896 159 161 ILE HD1 H 0.611 . . 897 159 161 ILE CD1 C 13.730 . . 898 164 166 MET HE H 1.982 . . 899 164 166 MET CE C 17.013 . . 900 165 167 LEU HD1 H 0.688 . . 901 165 167 LEU HD2 H 0.567 . . 902 165 167 LEU CD1 C 26.550 . . 903 165 167 LEU CD2 C 21.696 . . 904 175 177 LEU HD1 H 0.736 . . 905 175 177 LEU HD2 H -0.014 . . 906 175 177 LEU CD1 C 24.816 . . 907 175 177 LEU CD2 C 10.193 . . 908 179 181 VAL HG1 H 1.067 . . 909 179 181 VAL HG2 H 1.068 . . 910 179 181 VAL CG1 C 21.907 . . 911 179 181 VAL CG2 C 20.703 . . 912 181 183 LEU HD1 H 0.631 . . 913 181 183 LEU HD2 H 0.541 . . 914 181 183 LEU CD1 C 27.007 . . 915 181 183 LEU CD2 C 21.669 . . 916 182 184 VAL HG1 H 0.704 . . 917 182 184 VAL HG2 H 0.321 . . 918 182 184 VAL CG1 C 23.736 . . 919 182 184 VAL CG2 C 21.843 . . 920 187 189 ALA HB H 1.458 . . 921 187 189 ALA CB C 17.775 . . 922 190 192 LEU HD1 H 1.110 . . 923 190 192 LEU HD2 H 1.409 . . 924 190 192 LEU CD1 C 26.668 . . 925 190 192 LEU CD2 C 23.421 . . 926 191 193 VAL HG1 H 1.210 . . 927 191 193 VAL HG2 H 1.045 . . 928 191 193 VAL CG1 C 22.762 . . 929 191 193 VAL CG2 C 20.979 . . 930 192 194 ILE HD1 H 0.792 . . 931 192 194 ILE CD1 C 11.865 . . 932 195 197 ILE HD1 H 0.812 . . 933 195 197 ILE CD1 C 14.374 . . 934 197 199 LEU HD1 H -0.327 . . 935 197 199 LEU HD2 H 0.813 . . 936 197 199 LEU CD1 C 12.174 . . 937 197 199 LEU CD2 C 23.441 . . 938 199 201 VAL HG1 H 1.137 . . 939 199 201 VAL HG2 H 0.930 . . 940 199 201 VAL CG1 C 24.232 . . 941 199 201 VAL CG2 C 21.311 . . 942 204 206 ALA HB H 1.373 . . 943 204 206 ALA CB C 17.426 . . 944 205 207 LEU HD1 H 0.809 . . 945 205 207 LEU HD2 H 0.856 . . 946 205 207 LEU CD1 C 24.242 . . 947 205 207 LEU CD2 C 24.087 . . 948 206 208 MET HE H 1.937 . . 949 206 208 MET CE C 18.389 . . 950 209 211 VAL HG1 H 0.814 . . 951 209 211 VAL HG2 H 0.012 . . 952 209 211 VAL CG1 C 24.389 . . 953 209 211 VAL CG2 C 21.757 . . 954 210 212 ALA HB H 1.650 . . 955 210 212 ALA CB C 18.522 . . 956 214 216 ILE HD1 H 0.153 . . 957 214 216 ILE CD1 C 7.424 . . 958 215 217 VAL HG1 H 1.421 . . 959 215 217 VAL HG2 H 1.129 . . 960 215 217 VAL CG1 C 24.244 . . 961 215 217 VAL CG2 C 11.375 . . 962 216 218 MET HE H 1.607 . . 963 216 218 MET CE C 15.552 . . 964 219 221 ILE HD1 H 0.815 . . 965 219 221 ILE CD1 C 14.569 . . 966 220 222 LEU HD1 H 0.698 . . 967 220 222 LEU HD2 H 0.597 . . 968 220 222 LEU CD1 C 25.898 . . 969 220 222 LEU CD2 C 21.279 . . 970 222 224 LEU HD1 H 0.877 . . 971 222 224 LEU HD2 H 0.915 . . 972 222 224 LEU CD1 C 26.175 . . 973 222 224 LEU CD2 C 23.127 . . 974 223 225 ALA HB H 1.492 . . 975 223 225 ALA CB C 18.429 . . 976 226 228 LEU HD1 H 0.770 . . 977 226 228 LEU HD2 H 0.800 . . 978 226 228 LEU CD1 C 25.160 . . 979 226 228 LEU CD2 C 21.740 . . 980 228 230 VAL HG1 H 0.884 . . 981 228 230 VAL HG2 H 0.772 . . 982 228 230 VAL CG1 C 21.285 . . 983 228 230 VAL CG2 C 19.468 . . 984 232 234 ALA HB H 1.545 . . 985 232 234 ALA CB C 19.500 . . 986 241 243 ILE HD1 H -0.050 . . 987 241 243 ILE CD1 C 12.239 . . 988 244 246 ALA HB H 1.393 . . 989 244 246 ALA CB C 18.658 . . 990 249 251 MET HE H 2.077 . . 991 249 251 MET CE C 16.640 . . 992 256 258 LEU HD1 H 1.182 . . 993 256 258 LEU HD2 H 0.952 . . 994 256 258 LEU CD1 C 26.432 . . 995 256 258 LEU CD2 C 22.553 . . 996 258 260 ALA HB H 1.500 . . 997 258 260 ALA CB C 17.925 . . 998 263 265 VAL HG1 H 0.206 . . 999 263 265 VAL HG2 H 0.629 . . 1000 263 265 VAL CG1 C 23.253 . . 1001 263 265 VAL CG2 C 21.164 . . 1002 267 269 ALA HB H 1.476 . . 1003 267 269 ALA CB C 19.269 . . 1004 269 271 LEU HD1 H 0.913 . . 1005 269 271 LEU HD2 H 0.877 . . 1006 269 271 LEU CD1 C 24.966 . . 1007 269 271 LEU CD2 C 23.296 . . 1008 271 273 ILE HD1 H 0.919 . . 1009 271 273 ILE CD1 C 13.281 . . 1010 274 276 ALA HB H 1.504 . . 1011 274 276 ALA CB C 18.006 . . 1012 275 277 MET HE H 2.065 . . 1013 275 277 MET CE C 16.886 . . 1014 287 289 LEU HD2 H 0.808 . . 1015 287 289 LEU CD2 C 22.581 . . 1016 292 294 LEU HD1 H 0.910 . . 1017 292 294 LEU HD2 H 0.822 . . 1018 292 294 LEU CD1 C 26.297 . . 1019 292 294 LEU CD2 C 23.224 . . 1020 295 297 VAL HG1 H 0.909 . . 1021 295 297 VAL HG2 H 0.900 . . 1022 295 297 VAL CG1 C 22.496 . . 1023 295 297 VAL CG2 C 20.794 . . 1024 297 299 VAL HG1 H 0.944 . . 1025 297 299 VAL HG2 H 0.669 . . 1026 297 299 VAL CG1 C 23.777 . . 1027 297 299 VAL CG2 C 22.023 . . 1028 301 303 LEU HD1 H 0.580 . . 1029 301 303 LEU HD2 H 0.684 . . 1030 301 303 LEU CD1 C 26.341 . . 1031 301 303 LEU CD2 C 22.221 . . 1032 305 307 LEU HD1 H 0.714 . . 1033 305 307 LEU HD2 H 0.705 . . 1034 305 307 LEU CD1 C 25.068 . . 1035 305 307 LEU CD2 C 23.312 . . 1036 311 313 VAL HG1 H 0.962 . . 1037 311 313 VAL HG2 H 1.018 . . 1038 311 313 VAL CG1 C 21.478 . . 1039 311 313 VAL CG2 C 19.757 . . 1040 314 316 VAL HG1 H 1.103 . . 1041 314 316 VAL HG2 H 1.027 . . 1042 314 316 VAL CG1 C 21.542 . . 1043 314 316 VAL CG2 C 21.215 . . 1044 316 318 MET HE H 2.047 . . 1045 316 318 MET CE C 16.774 . . 1046 317 319 LEU HD1 H 0.014 . . 1047 317 319 LEU HD2 H 0.449 . . 1048 317 319 LEU CD1 C 25.124 . . 1049 317 319 LEU CD2 C 23.553 . . 1050 320 322 ALA HB H 1.285 . . 1051 320 322 ALA CB C 18.304 . . 1052 321 323 ILE HD1 H 0.742 . . 1053 321 323 ILE CD1 C 12.229 . . 1054 324 326 MET HE H 2.065 . . 1055 324 326 MET CE C 16.886 . . 1056 329 331 ALA HB H 1.519 . . 1057 329 331 ALA CB C 19.287 . . 1058 337 339 ILE HD1 H 0.815 . . 1059 337 339 ILE CD1 C 13.250 . . 1060 341 343 LEU HD1 H 0.694 . . 1061 341 343 LEU HD2 H 0.643 . . 1062 341 343 LEU CD1 C 24.891 . . 1063 341 343 LEU CD2 C 24.171 . . 1064 343 345 VAL HG1 H 0.783 . . 1065 343 345 VAL HG2 H 0.790 . . 1066 343 345 VAL CG1 C 21.046 . . 1067 343 345 VAL CG2 C 20.096 . . 1068 348 350 ALA HB H 1.374 . . 1069 348 350 ALA CB C 19.010 . . 1070 351 353 ALA HB H 1.342 . . 1071 351 353 ALA CB C 19.086 . . 1072 357 359 ALA HA H 1.374 . . 1073 357 359 ALA CB C 19.397 . . 1074 363 365 LEU HD1 H 0.901 . . 1075 363 365 LEU HD2 H 0.826 . . 1076 363 365 LEU CD1 C 24.799 . . 1077 363 365 LEU CD2 C 23.215 . . 1078 364 366 LEU HD1 H 0.901 . . 1079 364 366 LEU HD2 H 0.826 . . 1080 364 366 LEU CD1 C 24.797 . . 1081 364 366 LEU CD2 C 23.215 . . 1082 366 368 ALA HB H 1.327 . . 1083 366 368 ALA CB C 19.129 . . 1084 367 369 VAL HG1 H 0.907 . . 1085 367 369 VAL HG2 H 0.927 . . 1086 367 369 VAL CG1 C 21.108 . . 1087 367 369 VAL CG2 C 20.284 . . 1088 376 378 VAL HG1 H 0.956 . . 1089 376 378 VAL HG2 H 0.895 . . 1090 376 378 VAL CG1 C 20.879 . . 1091 376 378 VAL CG2 C 19.908 . . 1092 378 380 VAL HG1 H 0.877 . . 1093 378 380 VAL HG2 H 0.853 . . 1094 378 380 VAL CG1 C 21.446 . . 1095 378 380 VAL CG2 C 19.870 . . stop_ save_