data_30118 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of a repacked version of HIF-2 alpha PAS-B (CASP target) ; _BMRB_accession_number 30118 _BMRB_flat_file_name bmr30118.str _Entry_type original _Submission_date 2016-06-17 _Accession_date 2016-06-17 _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 Correa Fernando . . 2 Key Jason . . 3 Kuhlman Brian . . 4 Gardner Kevin H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 695 "13C chemical shifts" 505 "15N chemical shifts" 122 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-11 original BMRB . stop_ _Original_release_date 2016-08-11 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Repacking of internal hydrated HIF-2 alpha cavity removes allosteric binding site ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Correa Fernando . . 2 Key Jason . . 3 Kuhlman Brian . . 4 Gardner Kevin H. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Endothelial PAS domain-containing protein 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 'Endothelial PAS domain-containing protein 1' _Molecular_mass 13264.091 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 114 _Mol_residue_sequence ; GEFLDSKTFLSRFSMDMKFT YCDDRITELIGYHPEELLGR SASEFWHALDSENMTKSHQN LCTKGQVVSGQYRMLAKHGG YVWLETQMTVIYNPRNLQPQ CIMAVNYVLSEIEK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 236 GLY 2 237 GLU 3 238 PHE 4 239 LEU 5 240 ASP 6 241 SER 7 242 LYS 8 243 THR 9 244 PHE 10 245 LEU 11 246 SER 12 247 ARG 13 248 PHE 14 249 SER 15 250 MET 16 251 ASP 17 252 MET 18 253 LYS 19 254 PHE 20 255 THR 21 256 TYR 22 257 CYS 23 258 ASP 24 259 ASP 25 260 ARG 26 261 ILE 27 262 THR 28 263 GLU 29 264 LEU 30 265 ILE 31 266 GLY 32 267 TYR 33 268 HIS 34 269 PRO 35 270 GLU 36 271 GLU 37 272 LEU 38 273 LEU 39 274 GLY 40 275 ARG 41 276 SER 42 277 ALA 43 278 SER 44 279 GLU 45 280 PHE 46 281 TRP 47 282 HIS 48 283 ALA 49 284 LEU 50 285 ASP 51 286 SER 52 287 GLU 53 288 ASN 54 289 MET 55 290 THR 56 291 LYS 57 292 SER 58 293 HIS 59 294 GLN 60 295 ASN 61 296 LEU 62 297 CYS 63 298 THR 64 299 LYS 65 300 GLY 66 301 GLN 67 302 VAL 68 303 VAL 69 304 SER 70 305 GLY 71 306 GLN 72 307 TYR 73 308 ARG 74 309 MET 75 310 LEU 76 311 ALA 77 312 LYS 78 313 HIS 79 314 GLY 80 315 GLY 81 316 TYR 82 317 VAL 83 318 TRP 84 319 LEU 85 320 GLU 86 321 THR 87 322 GLN 88 323 MET 89 324 THR 90 325 VAL 91 326 ILE 92 327 TYR 93 328 ASN 94 329 PRO 95 330 ARG 96 331 ASN 97 332 LEU 98 333 GLN 99 334 PRO 100 335 GLN 101 336 CYS 102 337 ILE 103 338 MET 104 339 ALA 105 340 VAL 106 341 ASN 107 342 TYR 108 343 VAL 109 344 LEU 110 345 SER 111 346 GLU 112 347 ILE 113 348 GLU 114 349 LYS 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 'EPAS1, BHLHE73, HIF2A, MOP2, PASD2' 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' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM [U-99% 13C; U-99% 15N] HIF-2 alpha D1, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' Tris 50 mM 'natural abundance' NaCl 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _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' 20 . mM pH 7.5 . pH pressure 1 . atm temperature 298 . 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_4 stop_ loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HCCH-TOCSY' '3D C(CO)NH' '3D H(CCO)NH' '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 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 1 237 2 GLU HA H 4.2844 0.010 1 2 237 2 GLU HB2 H 1.8238 0.010 2 3 237 2 GLU HB3 H 1.9409 0.010 2 4 237 2 GLU HG2 H 2.1066 0.010 2 5 237 2 GLU HG3 H 2.1681 0.010 2 6 237 2 GLU C C 175.9911 0.100 1 7 237 2 GLU CA C 56.4688 0.100 1 8 237 2 GLU CB C 30.7949 0.100 1 9 237 2 GLU CG C 36.1717 0.100 1 10 238 3 PHE H H 8.4481 0.010 1 11 238 3 PHE HA H 4.5412 0.010 1 12 238 3 PHE HB2 H 2.9371 0.010 2 13 238 3 PHE HB3 H 3.0365 0.010 2 14 238 3 PHE HD1 H 7.1297 0.010 3 15 238 3 PHE HD2 H 7.1297 0.010 3 16 238 3 PHE HE1 H 7.2375 0.010 3 17 238 3 PHE HE2 H 7.2375 0.010 3 18 238 3 PHE C C 175.7201 0.100 1 19 238 3 PHE CA C 57.7263 0.100 1 20 238 3 PHE CB C 39.5399 0.100 1 21 238 3 PHE CD1 C 131.4971 0.100 3 22 238 3 PHE CD2 C 131.4971 0.100 3 23 238 3 PHE CE1 C 131.2528 0.100 3 24 238 3 PHE CE2 C 131.2528 0.100 3 25 238 3 PHE N N 121.5558 0.040 1 26 239 4 LEU H H 8.2878 0.010 1 27 239 4 LEU HA H 4.3157 0.010 1 28 239 4 LEU HB2 H 1.5541 0.010 2 29 239 4 LEU HB3 H 1.6010 0.010 2 30 239 4 LEU HG H 1.5387 0.010 1 31 239 4 LEU HD1 H 0.8040 0.010 2 32 239 4 LEU HD2 H 0.8427 0.010 2 33 239 4 LEU C C 177.3881 0.100 1 34 239 4 LEU CA C 55.2194 0.100 1 35 239 4 LEU CB C 42.4634 0.100 1 36 239 4 LEU CG C 27.0825 0.100 1 37 239 4 LEU CD1 C 23.6825 0.100 2 38 239 4 LEU CD2 C 25.1566 0.100 2 39 239 4 LEU N N 123.4811 0.040 1 40 240 5 ASP H H 8.3583 0.010 1 41 240 5 ASP HA H 4.5202 0.010 1 42 240 5 ASP HB2 H 2.7265 0.010 2 43 240 5 ASP HB3 H 2.7265 0.010 2 44 240 5 ASP C C 176.8678 0.100 1 45 240 5 ASP CA C 55.3672 0.100 1 46 240 5 ASP CB C 41.2264 0.100 1 47 240 5 ASP N N 122.1644 0.040 1 48 241 6 SER H H 8.1499 0.010 1 49 241 6 SER HA H 4.4163 0.010 1 50 241 6 SER HB2 H 3.9522 0.010 2 51 241 6 SER HB3 H 4.0076 0.010 2 52 241 6 SER C C 174.6869 0.100 1 53 241 6 SER CA C 59.4764 0.100 1 54 241 6 SER CB C 63.5301 0.100 1 55 241 6 SER N N 114.2641 0.040 1 56 242 7 LYS H H 8.2360 0.010 1 57 242 7 LYS HA H 4.5716 0.010 1 58 242 7 LYS HB2 H 1.8979 0.010 2 59 242 7 LYS HB3 H 2.2432 0.010 2 60 242 7 LYS HG2 H 1.3392 0.010 2 61 242 7 LYS HG3 H 1.5290 0.010 2 62 242 7 LYS HD2 H 1.5841 0.010 2 63 242 7 LYS HD3 H 1.6843 0.010 2 64 242 7 LYS HE2 H 2.9315 0.010 2 65 242 7 LYS HE3 H 2.9315 0.010 2 66 242 7 LYS C C 174.3945 0.100 1 67 242 7 LYS CA C 55.5514 0.100 1 68 242 7 LYS CB C 32.5656 0.100 1 69 242 7 LYS CG C 25.0479 0.100 1 70 242 7 LYS CD C 29.2206 0.100 1 71 242 7 LYS CE C 42.3692 0.100 1 72 242 7 LYS N N 121.7993 0.040 1 73 243 8 THR H H 7.5035 0.010 1 74 243 8 THR HA H 5.5756 0.010 1 75 243 8 THR HB H 3.7570 0.010 1 76 243 8 THR HG2 H 0.8084 0.010 1 77 243 8 THR C C 173.7547 0.100 1 78 243 8 THR CA C 60.0468 0.100 1 79 243 8 THR CB C 72.1334 0.100 1 80 243 8 THR CG2 C 21.7337 0.100 1 81 243 8 THR N N 113.6230 0.040 1 82 244 9 PHE H H 8.5268 0.010 1 83 244 9 PHE HA H 5.1339 0.010 1 84 244 9 PHE HB2 H 2.8312 0.010 2 85 244 9 PHE HB3 H 3.1777 0.010 2 86 244 9 PHE HD1 H 6.9305 0.010 3 87 244 9 PHE HD2 H 6.9305 0.010 3 88 244 9 PHE HE1 H 7.0050 0.010 3 89 244 9 PHE HE2 H 7.0040 0.010 3 90 244 9 PHE HZ H 6.9779 0.010 1 91 244 9 PHE C C 173.7297 0.100 1 92 244 9 PHE CA C 56.4535 0.100 1 93 244 9 PHE CB C 42.1141 0.100 1 94 244 9 PHE CD1 C 131.7972 0.100 3 95 244 9 PHE CD2 C 131.4971 0.100 3 96 244 9 PHE CE1 C 131.9966 0.100 3 97 244 9 PHE CE2 C 131.9966 0.100 3 98 244 9 PHE CZ C 128.7893 0.100 1 99 244 9 PHE N N 115.4684 0.040 1 100 245 10 LEU H H 9.6817 0.010 1 101 245 10 LEU HA H 5.1654 0.010 1 102 245 10 LEU HB2 H 1.7868 0.010 2 103 245 10 LEU HB3 H 1.9817 0.010 2 104 245 10 LEU HG H 1.7850 0.010 1 105 245 10 LEU HD1 H 0.8794 0.010 2 106 245 10 LEU HD2 H 0.9304 0.010 2 107 245 10 LEU C C 175.8670 0.100 1 108 245 10 LEU CA C 54.2898 0.100 1 109 245 10 LEU CB C 44.0808 0.100 1 110 245 10 LEU CG C 28.0320 0.100 1 111 245 10 LEU CD1 C 24.8467 0.100 2 112 245 10 LEU CD2 C 25.1590 0.100 2 113 245 10 LEU N N 127.8703 0.040 1 114 246 11 SER H H 9.0503 0.010 1 115 246 11 SER HA H 5.0312 0.010 1 116 246 11 SER HB2 H 4.2347 0.010 2 117 246 11 SER HB3 H 4.0143 0.010 2 118 246 11 SER C C 171.6642 0.100 1 119 246 11 SER CA C 56.6250 0.100 1 120 246 11 SER CB C 66.8731 0.100 1 121 246 11 SER N N 113.1398 0.040 1 122 247 12 ARG H H 8.6736 0.010 1 123 247 12 ARG HA H 5.3796 0.010 1 124 247 12 ARG HB2 H 1.7107 0.010 2 125 247 12 ARG HB3 H 1.8489 0.010 2 126 247 12 ARG HG2 H 1.6710 0.010 2 127 247 12 ARG HG3 H 1.6710 0.010 2 128 247 12 ARG HD2 H 3.0904 0.010 2 129 247 12 ARG HD3 H 3.0904 0.010 2 130 247 12 ARG C C 174.0512 0.100 1 131 247 12 ARG CA C 54.8657 0.100 1 132 247 12 ARG CB C 36.1347 0.100 1 133 247 12 ARG CG C 28.3330 0.100 1 134 247 12 ARG CD C 44.2257 0.100 1 135 247 12 ARG N N 118.6135 0.040 1 136 248 13 PHE H H 9.2387 0.010 1 137 248 13 PHE HA H 5.6560 0.010 1 138 248 13 PHE HB2 H 2.7002 0.010 2 139 248 13 PHE HB3 H 3.2687 0.010 2 140 248 13 PHE HD1 H 6.4377 0.010 3 141 248 13 PHE HD2 H 6.4377 0.010 3 142 248 13 PHE HE1 H 6.0591 0.010 3 143 248 13 PHE HE2 H 6.0591 0.010 3 144 248 13 PHE HZ H 6.8591 0.010 1 145 248 13 PHE C C 177.0322 0.100 1 146 248 13 PHE CA C 55.8527 0.100 1 147 248 13 PHE CB C 45.1139 0.100 1 148 248 13 PHE CD1 C 130.2278 0.100 3 149 248 13 PHE CD2 C 130.2278 0.100 3 150 248 13 PHE CE1 C 130.2396 0.100 3 151 248 13 PHE CE2 C 130.2396 0.100 3 152 248 13 PHE CZ C 128.9369 0.100 1 153 248 13 PHE N N 120.0786 0.040 1 154 249 14 SER H H 9.1389 0.010 1 155 249 14 SER HA H 4.8023 0.010 1 156 249 14 SER HB2 H 3.9629 0.010 2 157 249 14 SER HB3 H 4.4334 0.010 2 158 249 14 SER C C 176.4022 0.100 1 159 249 14 SER CA C 57.3665 0.100 1 160 249 14 SER CB C 64.5450 0.100 1 161 249 14 SER N N 115.0317 0.040 1 162 250 15 MET H H 8.8535 0.010 1 163 250 15 MET HA H 4.6147 0.010 1 164 250 15 MET HB2 H 2.0095 0.010 2 165 250 15 MET HB3 H 2.1225 0.010 2 166 250 15 MET HG2 H 2.2281 0.010 2 167 250 15 MET HG3 H 2.6362 0.010 2 168 250 15 MET HE H 1.8486 0.010 1 169 250 15 MET C C 177.5333 0.100 1 170 250 15 MET CA C 55.8409 0.100 1 171 250 15 MET CB C 28.0497 0.100 1 172 250 15 MET CG C 30.7615 0.100 1 173 250 15 MET CE C 14.5893 0.100 1 174 250 15 MET N N 115.8300 0.040 1 175 251 16 ASP H H 8.1759 0.010 1 176 251 16 ASP HA H 4.6348 0.010 1 177 251 16 ASP HB2 H 2.5859 0.010 2 178 251 16 ASP HB3 H 2.8354 0.010 2 179 251 16 ASP C C 174.7339 0.100 1 180 251 16 ASP CA C 52.9724 0.100 1 181 251 16 ASP CB C 39.0544 0.100 1 182 251 16 ASP N N 115.1061 0.040 1 183 252 17 MET H H 8.3880 0.010 1 184 252 17 MET HA H 3.8172 0.010 1 185 252 17 MET HB2 H 1.9522 0.010 2 186 252 17 MET HB3 H 1.9522 0.010 2 187 252 17 MET HG2 H 2.3311 0.010 2 188 252 17 MET HG3 H 2.3311 0.010 2 189 252 17 MET HE H 1.0777 0.010 1 190 252 17 MET C C 174.4241 0.100 1 191 252 17 MET CA C 55.3612 0.100 1 192 252 17 MET CB C 28.0074 0.100 1 193 252 17 MET CG C 33.5333 0.100 1 194 252 17 MET CE C 15.4806 0.100 1 195 252 17 MET N N 114.6161 0.040 1 196 253 18 LYS H H 7.4387 0.010 1 197 253 18 LYS HA H 5.1809 0.010 1 198 253 18 LYS HB2 H 1.2418 0.010 2 199 253 18 LYS HB3 H 1.7600 0.010 2 200 253 18 LYS HG2 H 0.9680 0.010 2 201 253 18 LYS HG3 H 1.1861 0.010 2 202 253 18 LYS HD2 H 1.5215 0.010 2 203 253 18 LYS HD3 H 1.5215 0.010 2 204 253 18 LYS HE2 H 2.8661 0.010 2 205 253 18 LYS HE3 H 2.8661 0.010 2 206 253 18 LYS C C 177.8528 0.100 1 207 253 18 LYS CA C 54.5987 0.100 1 208 253 18 LYS CB C 33.8846 0.100 1 209 253 18 LYS CG C 25.6024 0.100 1 210 253 18 LYS CD C 29.2753 0.100 1 211 253 18 LYS CE C 42.4683 0.100 1 212 253 18 LYS N N 116.2564 0.040 1 213 254 19 PHE H H 8.7732 0.010 1 214 254 19 PHE HA H 4.3329 0.010 1 215 254 19 PHE HB2 H 2.3891 0.010 2 216 254 19 PHE HB3 H 3.4485 0.010 2 217 254 19 PHE HD1 H 7.1401 0.010 3 218 254 19 PHE HD2 H 7.1367 0.010 3 219 254 19 PHE HE1 H 7.0790 0.010 3 220 254 19 PHE HE2 H 7.0602 0.010 3 221 254 19 PHE HZ H 7.1734 0.010 1 222 254 19 PHE C C 178.8952 0.100 1 223 254 19 PHE CA C 60.6539 0.100 1 224 254 19 PHE CB C 40.4311 0.100 1 225 254 19 PHE CD1 C 132.5428 0.100 3 226 254 19 PHE CD2 C 132.5518 0.100 3 227 254 19 PHE CE1 C 130.8688 0.100 3 228 254 19 PHE CE2 C 130.8688 0.100 3 229 254 19 PHE CZ C 129.1920 0.100 1 230 254 19 PHE N N 120.2698 0.040 1 231 255 20 THR H H 9.5187 0.010 1 232 255 20 THR HA H 4.5744 0.010 1 233 255 20 THR HB H 4.4148 0.010 1 234 255 20 THR HG2 H 1.2825 0.010 1 235 255 20 THR C C 175.3045 0.100 1 236 255 20 THR CA C 61.3910 0.100 1 237 255 20 THR CB C 70.0705 0.100 1 238 255 20 THR CG2 C 22.4966 0.100 1 239 255 20 THR N N 113.3755 0.040 1 240 256 21 TYR H H 7.7844 0.010 1 241 256 21 TYR HA H 4.5026 0.010 1 242 256 21 TYR HB2 H 2.3624 0.010 2 243 256 21 TYR HB3 H 3.5063 0.010 2 244 256 21 TYR HD1 H 6.8369 0.010 3 245 256 21 TYR HD2 H 6.8369 0.010 3 246 256 21 TYR HE1 H 6.7034 0.010 3 247 256 21 TYR HE2 H 6.7036 0.010 3 248 256 21 TYR C C 173.8719 0.100 1 249 256 21 TYR CA C 59.0195 0.100 1 250 256 21 TYR CB C 41.6451 0.100 1 251 256 21 TYR CD1 C 132.0315 0.100 3 252 256 21 TYR CD2 C 132.0315 0.100 3 253 256 21 TYR CE1 C 118.4041 0.100 3 254 256 21 TYR CE2 C 118.4041 0.100 3 255 256 21 TYR N N 122.5294 0.040 1 256 257 22 CYS H H 7.4974 0.010 1 257 257 22 CYS HA H 4.4016 0.010 1 258 257 22 CYS HB2 H 2.2222 0.010 2 259 257 22 CYS HB3 H 2.3688 0.010 2 260 257 22 CYS C C 170.9543 0.100 1 261 257 22 CYS CA C 59.1161 0.100 1 262 257 22 CYS CB C 29.9893 0.100 1 263 257 22 CYS N N 125.8021 0.040 1 264 258 23 ASP H H 8.0607 0.010 1 265 258 23 ASP HA H 4.4910 0.010 1 266 258 23 ASP HB2 H 3.0338 0.010 2 267 258 23 ASP HB3 H 3.3251 0.010 2 268 258 23 ASP C C 175.7099 0.100 1 269 258 23 ASP CA C 54.2748 0.100 1 270 258 23 ASP CB C 43.2217 0.100 1 271 258 23 ASP N N 126.4059 0.040 1 272 259 24 ASP H H 8.4441 0.010 1 273 259 24 ASP HA H 4.1659 0.010 1 274 259 24 ASP HB2 H 2.7515 0.010 2 275 259 24 ASP HB3 H 2.7515 0.010 2 276 259 24 ASP C C 178.2775 0.100 1 277 259 24 ASP CA C 56.9124 0.100 1 278 259 24 ASP CB C 40.7968 0.100 1 279 259 24 ASP N N 119.5491 0.040 1 280 260 25 ARG H H 8.6612 0.010 1 281 260 25 ARG HA H 4.1281 0.010 1 282 260 25 ARG HB2 H 1.8567 0.010 2 283 260 25 ARG HB3 H 2.0941 0.010 2 284 260 25 ARG HG2 H 1.8568 0.010 2 285 260 25 ARG HG3 H 1.8568 0.010 2 286 260 25 ARG HD2 H 3.3549 0.010 2 287 260 25 ARG HD3 H 3.4584 0.010 2 288 260 25 ARG C C 177.1660 0.100 1 289 260 25 ARG CA C 58.2991 0.100 1 290 260 25 ARG CB C 30.5080 0.100 1 291 260 25 ARG CG C 27.6485 0.100 1 292 260 25 ARG CD C 43.3551 0.100 1 293 260 25 ARG N N 120.3684 0.040 1 294 261 26 ILE H H 7.4761 0.010 1 295 261 26 ILE HA H 3.2245 0.010 1 296 261 26 ILE HB H 1.0032 0.010 1 297 261 26 ILE HG12 H 0.4729 0.010 2 298 261 26 ILE HG13 H 0.8543 0.010 2 299 261 26 ILE HG2 H 0.6216 0.010 1 300 261 26 ILE HD1 H 0.2583 0.010 1 301 261 26 ILE C C 176.4835 0.100 1 302 261 26 ILE CA C 63.9465 0.100 1 303 261 26 ILE CB C 38.3514 0.100 1 304 261 26 ILE CG1 C 29.3098 0.100 1 305 261 26 ILE CG2 C 16.3483 0.100 1 306 261 26 ILE CD1 C 15.0196 0.100 1 307 261 26 ILE N N 115.7716 0.040 1 308 262 27 THR H H 7.5553 0.010 1 309 262 27 THR HA H 3.7184 0.010 1 310 262 27 THR HB H 3.9047 0.010 1 311 262 27 THR HG1 H 0.9840 0.010 1 312 262 27 THR HG2 H 0.8326 0.010 1 313 262 27 THR C C 176.5950 0.100 1 314 262 27 THR CA C 66.3058 0.100 1 315 262 27 THR CB C 68.0268 0.100 1 316 262 27 THR CG2 C 22.4478 0.100 1 317 262 27 THR N N 121.5767 0.040 1 318 263 28 GLU H H 7.8289 0.010 1 319 263 28 GLU HA H 4.0117 0.010 1 320 263 28 GLU HB2 H 2.0846 0.010 2 321 263 28 GLU HB3 H 2.0293 0.010 2 322 263 28 GLU HG2 H 2.2399 0.010 2 323 263 28 GLU HG3 H 2.2929 0.010 2 324 263 28 GLU C C 176.9497 0.100 1 325 263 28 GLU CA C 58.3848 0.100 1 326 263 28 GLU CB C 29.9242 0.100 1 327 263 28 GLU CG C 36.2635 0.100 1 328 263 28 GLU N N 120.4239 0.040 1 329 264 29 LEU H H 7.1370 0.010 1 330 264 29 LEU HA H 4.3574 0.010 1 331 264 29 LEU HB2 H 1.4288 0.010 2 332 264 29 LEU HB3 H 1.5926 0.010 2 333 264 29 LEU HG H 1.8148 0.010 1 334 264 29 LEU HD1 H 0.8457 0.010 2 335 264 29 LEU HD2 H 0.9866 0.010 2 336 264 29 LEU C C 177.3167 0.100 1 337 264 29 LEU CA C 56.8364 0.100 1 338 264 29 LEU CB C 43.9520 0.100 1 339 264 29 LEU CG C 26.9208 0.100 1 340 264 29 LEU CD1 C 26.2961 0.100 2 341 264 29 LEU CD2 C 22.9455 0.100 2 342 264 29 LEU N N 115.5491 0.040 1 343 265 30 ILE H H 8.1873 0.010 1 344 265 30 ILE HA H 4.4505 0.010 1 345 265 30 ILE HB H 1.9480 0.010 1 346 265 30 ILE HG12 H 1.0265 0.010 2 347 265 30 ILE HG13 H 1.2972 0.010 2 348 265 30 ILE HG2 H 1.0726 0.010 1 349 265 30 ILE HD1 H 0.8831 0.010 1 350 265 30 ILE C C 176.4896 0.100 1 351 265 30 ILE CA C 61.0067 0.100 1 352 265 30 ILE CB C 40.8162 0.100 1 353 265 30 ILE CG1 C 27.8098 0.100 1 354 265 30 ILE CG2 C 19.4772 0.100 1 355 265 30 ILE CD1 C 14.0876 0.100 1 356 265 30 ILE N N 110.9364 0.040 1 357 266 31 GLY H H 7.6736 0.010 1 358 266 31 GLY HA2 H 3.8393 0.010 2 359 266 31 GLY HA3 H 4.0346 0.010 2 360 266 31 GLY C C 173.7547 0.100 1 361 266 31 GLY CA C 46.3884 0.100 1 362 266 31 GLY N N 108.7383 0.040 1 363 267 32 TYR H H 5.8760 0.010 1 364 267 32 TYR HA H 4.3110 0.010 1 365 267 32 TYR HB2 H 1.7640 0.010 2 366 267 32 TYR HB3 H 2.7697 0.010 2 367 267 32 TYR HD1 H 6.6312 0.010 3 368 267 32 TYR HD2 H 6.6312 0.010 3 369 267 32 TYR HE1 H 6.9212 0.010 3 370 267 32 TYR HE2 H 6.9212 0.010 3 371 267 32 TYR C C 175.9996 0.100 1 372 267 32 TYR CA C 57.8779 0.100 1 373 267 32 TYR CB C 39.9733 0.100 1 374 267 32 TYR CD1 C 132.2106 0.100 3 375 267 32 TYR CD2 C 132.2106 0.100 3 376 267 32 TYR CE1 C 117.6378 0.100 3 377 267 32 TYR CE2 C 117.6378 0.100 3 378 267 32 TYR N N 115.5759 0.040 1 379 268 33 HIS H H 9.7971 0.010 1 380 268 33 HIS HA H 4.5685 0.010 1 381 268 33 HIS HB2 H 3.0219 0.010 2 382 268 33 HIS HB3 H 3.2448 0.010 2 383 268 33 HIS HD2 H 7.1343 0.010 1 384 268 33 HIS HE1 H 7.8937 0.010 1 385 268 33 HIS CA C 55.4487 0.100 1 386 268 33 HIS CB C 30.1836 0.100 1 387 268 33 HIS CD2 C 119.8941 0.100 1 388 268 33 HIS CE1 C 137.8462 0.100 1 389 268 33 HIS N N 123.8421 0.040 1 390 269 34 PRO HA H 3.5521 0.010 1 391 269 34 PRO HB2 H 1.8533 0.010 2 392 269 34 PRO HB3 H 2.1183 0.010 2 393 269 34 PRO HG2 H 1.5513 0.010 2 394 269 34 PRO HG3 H 2.1165 0.010 2 395 269 34 PRO HD2 H 3.2729 0.010 2 396 269 34 PRO HD3 H 3.4509 0.010 2 397 269 34 PRO C C 177.7507 0.100 1 398 269 34 PRO CA C 66.6049 0.100 1 399 269 34 PRO CB C 32.3471 0.100 1 400 269 34 PRO CG C 28.2125 0.100 1 401 269 34 PRO CD C 49.9169 0.100 1 402 270 35 GLU H H 9.8121 0.010 1 403 270 35 GLU HA H 3.9162 0.010 1 404 270 35 GLU HB2 H 2.0315 0.010 2 405 270 35 GLU HB3 H 2.0315 0.010 2 406 270 35 GLU HG2 H 2.2996 0.010 2 407 270 35 GLU HG3 H 2.2996 0.010 2 408 270 35 GLU C C 178.3160 0.100 1 409 270 35 GLU CA C 59.2335 0.100 1 410 270 35 GLU CB C 28.9793 0.100 1 411 270 35 GLU CG C 36.7540 0.100 1 412 270 35 GLU N N 114.7788 0.040 1 413 271 36 GLU H H 7.9369 0.010 1 414 271 36 GLU HA H 4.2187 0.010 1 415 271 36 GLU HB2 H 2.0722 0.010 2 416 271 36 GLU HB3 H 2.3568 0.010 2 417 271 36 GLU HG2 H 2.2053 0.010 2 418 271 36 GLU HG3 H 2.6152 0.010 2 419 271 36 GLU C C 176.2439 0.100 1 420 271 36 GLU CA C 57.7067 0.100 1 421 271 36 GLU CB C 30.6235 0.100 1 422 271 36 GLU CG C 37.7475 0.100 1 423 271 36 GLU N N 117.4159 0.040 1 424 272 37 LEU H H 7.1269 0.010 1 425 272 37 LEU HA H 3.8030 0.010 1 426 272 37 LEU HB2 H -0.0039 0.010 2 427 272 37 LEU HB3 H 0.8198 0.010 2 428 272 37 LEU HG H 0.5621 0.010 1 429 272 37 LEU HD1 H -0.3547 0.010 2 430 272 37 LEU HD2 H -0.9303 0.010 2 431 272 37 LEU C C 176.8901 0.100 1 432 272 37 LEU CA C 55.0442 0.100 1 433 272 37 LEU CB C 41.7358 0.100 1 434 272 37 LEU CG C 26.3409 0.100 1 435 272 37 LEU CD1 C 25.3258 0.100 2 436 272 37 LEU CD2 C 22.1287 0.100 2 437 272 37 LEU N N 117.2296 0.040 1 438 273 38 LEU H H 6.7120 0.010 1 439 273 38 LEU HA H 3.7374 0.010 1 440 273 38 LEU HB2 H 1.3643 0.010 2 441 273 38 LEU HB3 H 1.6505 0.010 2 442 273 38 LEU HG H 1.7042 0.010 1 443 273 38 LEU HD1 H 0.8717 0.010 2 444 273 38 LEU HD2 H 0.5822 0.010 2 445 273 38 LEU C C 178.4747 0.100 1 446 273 38 LEU CA C 56.7827 0.100 1 447 273 38 LEU CB C 40.8490 0.100 1 448 273 38 LEU CG C 26.3955 0.100 1 449 273 38 LEU CD1 C 24.9661 0.100 2 450 273 38 LEU CD2 C 22.2657 0.100 2 451 273 38 LEU N N 115.6359 0.040 1 452 274 39 GLY H H 9.0870 0.010 1 453 274 39 GLY HA2 H 3.8017 0.010 2 454 274 39 GLY HA3 H 4.3021 0.010 2 455 274 39 GLY C C 173.9861 0.100 1 456 274 39 GLY CA C 45.4955 0.100 1 457 274 39 GLY N N 110.4785 0.040 1 458 275 40 ARG H H 8.3957 0.010 1 459 275 40 ARG HA H 4.6137 0.010 1 460 275 40 ARG HB2 H 2.1194 0.010 2 461 275 40 ARG HB3 H 2.2084 0.010 2 462 275 40 ARG HG2 H 1.5844 0.010 2 463 275 40 ARG HG3 H 1.7114 0.010 2 464 275 40 ARG HD2 H 3.2585 0.010 2 465 275 40 ARG HD3 H 3.3091 0.010 2 466 275 40 ARG HE H 7.5682 0.010 1 467 275 40 ARG C C 176.3815 0.100 1 468 275 40 ARG CA C 54.7959 0.100 1 469 275 40 ARG CB C 30.8932 0.100 1 470 275 40 ARG CG C 27.3082 0.100 1 471 275 40 ARG CD C 42.9484 0.100 1 472 275 40 ARG N N 119.8421 0.040 1 473 275 40 ARG NE N 84.1494 0.040 1 474 276 41 SER H H 8.9430 0.010 1 475 276 41 SER HA H 4.6137 0.010 1 476 276 41 SER HB2 H 3.7556 0.010 2 477 276 41 SER HB3 H 3.8784 0.010 2 478 276 41 SER C C 175.7574 0.100 1 479 276 41 SER CA C 58.9723 0.100 1 480 276 41 SER CB C 63.6237 0.100 1 481 276 41 SER N N 117.2920 0.040 1 482 277 42 ALA H H 8.5074 0.010 1 483 277 42 ALA HA H 4.0080 0.010 1 484 277 42 ALA HB H 0.8878 0.010 1 485 277 42 ALA C C 178.1701 0.100 1 486 277 42 ALA CA C 55.6596 0.100 1 487 277 42 ALA CB C 18.2980 0.100 1 488 277 42 ALA N N 128.6874 0.040 1 489 278 43 SER H H 7.5074 0.010 1 490 278 43 SER HB2 H 3.0108 0.010 2 491 278 43 SER HB3 H 3.4879 0.010 2 492 278 43 SER C C 176.3363 0.100 1 493 278 43 SER CA C 58.7848 0.100 1 494 278 43 SER CB C 62.2919 0.100 1 495 278 43 SER N N 107.8761 0.040 1 496 279 44 GLU H H 7.2850 0.010 1 497 279 44 GLU HA H 3.7881 0.010 1 498 279 44 GLU HB2 H 1.4264 0.010 2 499 279 44 GLU HB3 H 1.5046 0.010 2 500 279 44 GLU HG2 H 1.9345 0.010 2 501 279 44 GLU HG3 H 2.0105 0.010 2 502 279 44 GLU C C 176.6734 0.100 1 503 279 44 GLU CA C 58.2437 0.100 1 504 279 44 GLU CB C 28.9188 0.100 1 505 279 44 GLU CG C 37.3199 0.100 1 506 279 44 GLU N N 121.4794 0.040 1 507 280 45 PHE H H 7.5438 0.010 1 508 280 45 PHE HA H 4.5596 0.010 1 509 280 45 PHE HB2 H 3.0451 0.010 2 510 280 45 PHE HB3 H 3.6452 0.010 2 511 280 45 PHE HD1 H 7.2243 0.010 3 512 280 45 PHE HD2 H 7.2243 0.010 3 513 280 45 PHE HE1 H 6.8498 0.010 3 514 280 45 PHE HE2 H 6.8498 0.010 3 515 280 45 PHE HZ H 6.6497 0.010 1 516 280 45 PHE C C 175.1228 0.100 1 517 280 45 PHE CA C 56.8784 0.100 1 518 280 45 PHE CB C 40.5767 0.100 1 519 280 45 PHE CD1 C 131.4849 0.100 3 520 280 45 PHE CD2 C 131.4849 0.100 3 521 280 45 PHE CE1 C 130.7796 0.100 3 522 280 45 PHE CE2 C 130.7796 0.100 3 523 280 45 PHE CZ C 128.9713 0.100 1 524 280 45 PHE N N 114.1983 0.040 1 525 281 46 TRP H H 6.9055 0.010 1 526 281 46 TRP HA H 5.5805 0.010 1 527 281 46 TRP HB2 H 3.0277 0.010 2 528 281 46 TRP HB3 H 3.2807 0.010 2 529 281 46 TRP HD1 H 7.0290 0.010 1 530 281 46 TRP HE1 H 10.0524 0.010 1 531 281 46 TRP HE3 H 7.3961 0.010 1 532 281 46 TRP HZ2 H 6.6579 0.010 1 533 281 46 TRP HZ3 H 6.9801 0.010 1 534 281 46 TRP HH2 H 6.6525 0.010 1 535 281 46 TRP C C 176.7287 0.100 1 536 281 46 TRP CA C 54.4780 0.100 1 537 281 46 TRP CB C 29.6580 0.100 1 538 281 46 TRP CD1 C 123.5436 0.100 1 539 281 46 TRP CE3 C 120.6773 0.100 1 540 281 46 TRP CZ2 C 113.7150 0.100 1 541 281 46 TRP CZ3 C 122.1542 0.100 1 542 281 46 TRP CH2 C 123.6445 0.100 1 543 281 46 TRP N N 120.0835 0.040 1 544 281 46 TRP NE1 N 128.4745 0.040 1 545 282 47 HIS H H 8.5994 0.010 1 546 282 47 HIS HA H 3.9586 0.010 1 547 282 47 HIS HB2 H 2.5309 0.010 2 548 282 47 HIS HB3 H 3.0128 0.010 2 549 282 47 HIS HE1 H 7.5143 0.010 1 550 282 47 HIS C C 176.8642 0.100 1 551 282 47 HIS CA C 58.6739 0.100 1 552 282 47 HIS CB C 32.9888 0.100 1 553 282 47 HIS CE1 C 138.0130 0.100 1 554 282 47 HIS N N 124.2385 0.040 1 555 283 48 ALA H H 8.5931 0.010 1 556 283 48 ALA HA H 4.2100 0.010 1 557 283 48 ALA HB H 1.4082 0.010 1 558 283 48 ALA C C 181.3875 0.100 1 559 283 48 ALA CA C 55.8101 0.100 1 560 283 48 ALA CB C 18.9920 0.100 1 561 283 48 ALA N N 131.3689 0.040 1 562 284 49 LEU H H 11.4088 0.010 1 563 284 49 LEU HA H 4.3017 0.010 1 564 284 49 LEU HB2 H 1.4713 0.010 2 565 284 49 LEU HB3 H 1.7750 0.010 2 566 284 49 LEU HG H 1.8822 0.010 1 567 284 49 LEU HD1 H 0.8701 0.010 2 568 284 49 LEU HD2 H 0.9474 0.010 2 569 284 49 LEU C C 178.4982 0.100 1 570 284 49 LEU CA C 56.9077 0.100 1 571 284 49 LEU CB C 41.4833 0.100 1 572 284 49 LEU CG C 27.1849 0.100 1 573 284 49 LEU CD1 C 25.5356 0.100 2 574 284 49 LEU CD2 C 22.3159 0.100 2 575 284 49 LEU N N 119.8258 0.040 1 576 285 50 ASP H H 8.0925 0.010 1 577 285 50 ASP HA H 5.1274 0.010 1 578 285 50 ASP HB2 H 2.6136 0.010 2 579 285 50 ASP HB3 H 2.9813 0.010 2 580 285 50 ASP C C 176.5557 0.100 1 581 285 50 ASP CA C 54.9160 0.100 1 582 285 50 ASP CB C 43.8479 0.100 1 583 285 50 ASP N N 117.0266 0.040 1 584 286 51 SER H H 7.5388 0.010 1 585 286 51 SER HA H 4.0220 0.010 1 586 286 51 SER HB2 H 4.1654 0.010 2 587 286 51 SER HB3 H 4.1132 0.010 2 588 286 51 SER C C 176.5551 0.100 1 589 286 51 SER CA C 62.5329 0.100 1 590 286 51 SER CB C 63.3306 0.100 1 591 286 51 SER N N 115.5430 0.040 1 592 287 52 GLU H H 9.0065 0.010 1 593 287 52 GLU HA H 4.0943 0.010 1 594 287 52 GLU HB2 H 2.0261 0.010 2 595 287 52 GLU HB3 H 2.0765 0.010 2 596 287 52 GLU HG2 H 2.1947 0.010 2 597 287 52 GLU HG3 H 2.3393 0.010 2 598 287 52 GLU C C 178.9649 0.100 1 599 287 52 GLU CA C 60.2240 0.100 1 600 287 52 GLU CB C 28.8710 0.100 1 601 287 52 GLU CG C 36.6084 0.100 1 602 287 52 GLU N N 123.9404 0.040 1 603 288 53 ASN H H 8.5205 0.010 1 604 288 53 ASN HA H 4.4041 0.010 1 605 288 53 ASN HB2 H 2.7439 0.010 2 606 288 53 ASN HB3 H 2.8534 0.010 2 607 288 53 ASN HD21 H 7.9953 0.010 2 608 288 53 ASN HD22 H 6.9663 0.010 2 609 288 53 ASN C C 178.8939 0.100 1 610 288 53 ASN CA C 55.9209 0.100 1 611 288 53 ASN CB C 37.6029 0.100 1 612 288 53 ASN N N 119.1448 0.040 1 613 288 53 ASN ND2 N 113.0587 0.040 1 614 289 54 MET H H 7.9572 0.010 1 615 289 54 MET HA H 4.0996 0.010 1 616 289 54 MET HB2 H 0.5853 0.010 2 617 289 54 MET HB3 H -0.1674 0.010 2 618 289 54 MET HG2 H 0.5220 0.010 2 619 289 54 MET HG3 H 1.7426 0.010 2 620 289 54 MET HE H 0.7585 0.010 1 621 289 54 MET C C 178.9659 0.100 1 622 289 54 MET CA C 55.6934 0.100 1 623 289 54 MET CB C 27.3848 0.100 1 624 289 54 MET CG C 31.8518 0.100 1 625 289 54 MET CE C 14.3154 0.100 1 626 289 54 MET N N 119.8175 0.040 1 627 290 55 THR H H 8.3277 0.010 1 628 290 55 THR HA H 3.9831 0.010 1 629 290 55 THR HB H 4.4073 0.010 1 630 290 55 THR HG1 H 5.5183 0.010 1 631 290 55 THR HG2 H 1.3105 0.010 1 632 290 55 THR C C 177.0599 0.100 1 633 290 55 THR CA C 67.3980 0.100 1 634 290 55 THR CB C 68.6802 0.100 1 635 290 55 THR CG2 C 21.3653 0.100 1 636 290 55 THR N N 119.8375 0.040 1 637 291 56 LYS H H 7.8545 0.010 1 638 291 56 LYS HA H 4.0721 0.010 1 639 291 56 LYS HB2 H 1.9166 0.010 2 640 291 56 LYS HB3 H 1.9166 0.010 2 641 291 56 LYS HG2 H 1.5983 0.010 2 642 291 56 LYS HG3 H 1.4435 0.010 2 643 291 56 LYS HD2 H 1.6847 0.010 2 644 291 56 LYS HD3 H 1.6847 0.010 2 645 291 56 LYS HE2 H 2.9654 0.010 2 646 291 56 LYS HE3 H 2.9654 0.010 2 647 291 56 LYS CA C 59.6164 0.100 1 648 291 56 LYS CB C 31.9217 0.100 1 649 291 56 LYS CG C 25.4749 0.100 1 650 291 56 LYS CD C 29.3053 0.100 1 651 291 56 LYS CE C 42.2392 0.100 1 652 291 56 LYS N N 122.1302 0.040 1 653 292 57 SER H H 8.1157 0.010 1 654 292 57 SER HA H 4.2160 0.010 1 655 292 57 SER HB2 H 3.6632 0.010 2 656 292 57 SER HB3 H 3.9614 0.010 2 657 292 57 SER CA C 62.6273 0.100 1 658 292 57 SER CB C 62.6372 0.100 1 659 292 57 SER N N 116.3705 0.040 1 660 293 58 HIS H H 7.9088 0.010 1 661 293 58 HIS HA H 4.1962 0.010 1 662 293 58 HIS HB2 H 3.3447 0.010 2 663 293 58 HIS HB3 H 3.1591 0.010 2 664 293 58 HIS HD2 H 6.7638 0.010 1 665 293 58 HIS HE1 H 7.4067 0.010 1 666 293 58 HIS CA C 59.1579 0.100 1 667 293 58 HIS CB C 30.5393 0.100 1 668 293 58 HIS CD2 C 116.6629 0.100 1 669 293 58 HIS CE1 C 137.5529 0.100 1 670 293 58 HIS N N 120.5971 0.040 1 671 294 59 GLN H H 7.8910 0.010 1 672 294 59 GLN HA H 3.9492 0.010 1 673 294 59 GLN HB2 H 2.0981 0.010 2 674 294 59 GLN HB3 H 2.2135 0.010 2 675 294 59 GLN HG2 H 2.4123 0.010 2 676 294 59 GLN HG3 H 2.5408 0.010 2 677 294 59 GLN HE21 H 7.4106 0.010 2 678 294 59 GLN HE22 H 6.8150 0.010 2 679 294 59 GLN CA C 58.8062 0.100 1 680 294 59 GLN CB C 28.1982 0.100 1 681 294 59 GLN CG C 33.9769 0.100 1 682 294 59 GLN N N 118.4848 0.040 1 683 294 59 GLN NE2 N 111.5643 0.040 1 684 295 60 ASN H H 8.2968 0.010 1 685 295 60 ASN HA H 4.5724 0.010 1 686 295 60 ASN HB2 H 2.8095 0.010 2 687 295 60 ASN HB3 H 2.9104 0.010 2 688 295 60 ASN HD21 H 6.9806 0.010 2 689 295 60 ASN HD22 H 7.4977 0.010 2 690 295 60 ASN CA C 58.0442 0.100 1 691 295 60 ASN CB C 38.4766 0.100 1 692 295 60 ASN ND2 N 112.2953 0.040 1 693 296 61 LEU H H 8.1119 0.010 1 694 296 61 LEU HA H 3.8518 0.010 1 695 296 61 LEU HB2 H 1.6202 0.010 2 696 296 61 LEU HB3 H 1.9387 0.010 2 697 296 61 LEU HG H 1.4260 0.010 1 698 296 61 LEU HD1 H 0.7720 0.010 2 699 296 61 LEU HD2 H 0.8150 0.010 2 700 296 61 LEU CA C 58.1731 0.100 1 701 296 61 LEU CB C 41.3687 0.100 1 702 296 61 LEU CG C 26.8119 0.100 1 703 296 61 LEU CD1 C 24.8700 0.100 2 704 296 61 LEU CD2 C 26.1120 0.100 2 705 296 61 LEU N N 122.1526 0.040 1 706 297 62 CYS H H 7.8964 0.010 1 707 297 62 CYS HA H 4.0441 0.010 1 708 297 62 CYS HB2 H 2.9651 0.010 2 709 297 62 CYS HB3 H 2.8895 0.010 2 710 297 62 CYS CA C 62.7883 0.100 1 711 297 62 CYS CB C 26.9959 0.100 1 712 297 62 CYS N N 113.8445 0.040 1 713 298 63 THR H H 7.6730 0.010 1 714 298 63 THR HA H 4.3106 0.010 1 715 298 63 THR HB H 4.2386 0.010 1 716 298 63 THR HG2 H 1.2466 0.010 1 717 298 63 THR C C 175.5348 0.100 1 718 298 63 THR CA C 63.9531 0.100 1 719 298 63 THR CB C 69.5763 0.100 1 720 298 63 THR CG2 C 22.0755 0.100 1 721 298 63 THR N N 111.9333 0.040 1 722 299 64 LYS H H 8.2849 0.010 1 723 299 64 LYS HA H 4.4530 0.010 1 724 299 64 LYS HB2 H 1.9872 0.010 2 725 299 64 LYS HB3 H 1.8921 0.010 2 726 299 64 LYS HG2 H 1.5022 0.010 2 727 299 64 LYS HG3 H 1.5639 0.010 2 728 299 64 LYS HD2 H 1.5389 0.010 2 729 299 64 LYS HD3 H 1.5389 0.010 2 730 299 64 LYS HE2 H 2.9998 0.010 2 731 299 64 LYS HE3 H 2.9998 0.010 2 732 299 64 LYS C C 177.9951 0.100 1 733 299 64 LYS CA C 57.1466 0.100 1 734 299 64 LYS CB C 34.1669 0.100 1 735 299 64 LYS CG C 25.3447 0.100 1 736 299 64 LYS CD C 28.9002 0.100 1 737 299 64 LYS CE C 44.0914 0.100 1 738 299 64 LYS N N 119.9805 0.040 1 739 300 65 GLY H H 8.4713 0.010 1 740 300 65 GLY HA2 H 3.8494 0.010 2 741 300 65 GLY HA3 H 4.4639 0.010 2 742 300 65 GLY C C 173.3344 0.100 1 743 300 65 GLY CA C 46.3524 0.100 1 744 300 65 GLY N N 108.9370 0.040 1 745 301 66 GLN H H 7.3247 0.010 1 746 301 66 GLN HA H 5.0805 0.010 1 747 301 66 GLN HB2 H 2.1096 0.010 2 748 301 66 GLN HB3 H 2.1538 0.010 2 749 301 66 GLN HG2 H 2.2850 0.010 2 750 301 66 GLN HG3 H 2.3965 0.010 2 751 301 66 GLN HE21 H 7.5278 0.010 2 752 301 66 GLN HE22 H 6.7995 0.010 2 753 301 66 GLN C C 174.5080 0.100 1 754 301 66 GLN CA C 55.2490 0.100 1 755 301 66 GLN CB C 31.5085 0.100 1 756 301 66 GLN CG C 33.6717 0.100 1 757 301 66 GLN N N 117.4516 0.040 1 758 301 66 GLN NE2 N 111.5643 0.040 1 759 302 67 VAL H H 8.6374 0.010 1 760 302 67 VAL HA H 4.5067 0.010 1 761 302 67 VAL HB H 1.9688 0.010 1 762 302 67 VAL HG1 H 0.7940 0.010 2 763 302 67 VAL HG2 H 0.9788 0.010 2 764 302 67 VAL CA C 61.5482 0.100 1 765 302 67 VAL CB C 35.9312 0.100 1 766 302 67 VAL CG1 C 21.2788 0.100 2 767 302 67 VAL CG2 C 21.9251 0.100 2 768 302 67 VAL N N 120.6331 0.040 1 769 303 68 VAL H H 8.4100 0.010 1 770 303 68 VAL HA H 4.6769 0.010 1 771 303 68 VAL HB H 2.0394 0.010 1 772 303 68 VAL HG1 H 0.9735 0.010 2 773 303 68 VAL HG2 H 0.9735 0.010 2 774 303 68 VAL CA C 61.3944 0.100 1 775 303 68 VAL CB C 33.6371 0.100 1 776 303 68 VAL CG1 C 21.3430 0.100 2 777 303 68 VAL CG2 C 21.3430 0.100 2 778 303 68 VAL N N 124.2779 0.040 1 779 304 69 SER H H 8.9606 0.010 1 780 304 69 SER HB2 H 4.0306 0.010 2 781 304 69 SER HB3 H 3.7289 0.010 2 782 304 69 SER CB C 64.8421 0.100 1 783 304 69 SER N N 121.7896 0.040 1 784 305 70 GLY H H 7.9712 0.010 1 785 305 70 GLY HA2 H 4.0926 0.010 2 786 305 70 GLY HA3 H 4.2706 0.010 2 787 305 70 GLY C C 173.5917 0.100 1 788 305 70 GLY CA C 45.1101 0.100 1 789 305 70 GLY N N 107.8310 0.040 1 790 306 71 GLN H H 8.6231 0.010 1 791 306 71 GLN HA H 5.3672 0.010 1 792 306 71 GLN HB2 H 2.0205 0.010 2 793 306 71 GLN HB3 H 2.0991 0.010 2 794 306 71 GLN HG2 H 2.2677 0.010 2 795 306 71 GLN HG3 H 2.5183 0.010 2 796 306 71 GLN HE21 H 7.2666 0.010 2 797 306 71 GLN HE22 H 6.5066 0.010 2 798 306 71 GLN C C 176.5521 0.100 1 799 306 71 GLN CA C 56.5684 0.100 1 800 306 71 GLN CB C 28.9945 0.100 1 801 306 71 GLN CG C 34.2288 0.100 1 802 306 71 GLN N N 119.9805 0.040 1 803 306 71 GLN NE2 N 110.6661 0.040 1 804 307 72 TYR H H 9.5506 0.010 1 805 307 72 TYR HA H 4.8172 0.010 1 806 307 72 TYR HB2 H 3.0312 0.010 2 807 307 72 TYR HB3 H 2.4978 0.010 2 808 307 72 TYR HD1 H 7.0528 0.010 3 809 307 72 TYR HD2 H 7.0528 0.010 3 810 307 72 TYR HE1 H 6.6471 0.010 3 811 307 72 TYR HE2 H 6.6471 0.010 3 812 307 72 TYR C C 171.1693 0.100 1 813 307 72 TYR CA C 56.2783 0.100 1 814 307 72 TYR CB C 40.8826 0.100 1 815 307 72 TYR CD1 C 134.1936 0.100 3 816 307 72 TYR CD2 C 134.1936 0.100 3 817 307 72 TYR CE1 C 116.5091 0.100 3 818 307 72 TYR CE2 C 116.5091 0.100 3 819 307 72 TYR N N 122.3245 0.040 1 820 308 73 ARG H H 8.5583 0.010 1 821 308 73 ARG HA H 4.5311 0.010 1 822 308 73 ARG HB2 H 0.9233 0.010 2 823 308 73 ARG HB3 H 1.3373 0.010 2 824 308 73 ARG HG2 H -0.9569 0.010 2 825 308 73 ARG HG3 H -0.2477 0.010 2 826 308 73 ARG HD2 H 1.7955 0.010 2 827 308 73 ARG HD3 H 1.1710 0.010 2 828 308 73 ARG HE H 7.4642 0.010 1 829 308 73 ARG C C 174.7667 0.100 1 830 308 73 ARG CA C 54.0259 0.100 1 831 308 73 ARG CB C 32.6653 0.100 1 832 308 73 ARG CG C 24.3737 0.100 1 833 308 73 ARG CD C 43.4682 0.100 1 834 308 73 ARG N N 119.4142 0.040 1 835 308 73 ARG NE N 85.5342 0.040 1 836 309 74 MET H H 9.0581 0.010 1 837 309 74 MET HA H 5.5814 0.010 1 838 309 74 MET HB2 H 1.9459 0.010 2 839 309 74 MET HB3 H 2.0357 0.010 2 840 309 74 MET HG2 H 3.1075 0.010 2 841 309 74 MET HG3 H 2.9333 0.010 2 842 309 74 MET HE H 1.8862 0.010 1 843 309 74 MET C C 175.3271 0.100 1 844 309 74 MET CA C 53.9003 0.100 1 845 309 74 MET CB C 36.0269 0.100 1 846 309 74 MET CG C 34.1261 0.100 1 847 309 74 MET CE C 18.3155 0.100 1 848 309 74 MET N N 123.7291 0.040 1 849 310 75 LEU H H 9.3917 0.010 1 850 310 75 LEU HA H 4.1100 0.010 1 851 310 75 LEU HB2 H 1.6596 0.010 2 852 310 75 LEU HB3 H 1.9039 0.010 2 853 310 75 LEU HG H 1.6080 0.010 1 854 310 75 LEU HD1 H 0.6846 0.010 2 855 310 75 LEU HD2 H 0.9083 0.010 2 856 310 75 LEU C C 176.6928 0.100 1 857 310 75 LEU CA C 55.7792 0.100 1 858 310 75 LEU CB C 42.5986 0.100 1 859 310 75 LEU CG C 26.8664 0.100 1 860 310 75 LEU CD1 C 23.8892 0.100 2 861 310 75 LEU CD2 C 24.8239 0.100 2 862 310 75 LEU N N 128.2972 0.040 1 863 311 76 ALA H H 8.8394 0.010 1 864 311 76 ALA HA H 4.5111 0.010 1 865 311 76 ALA HB H 1.2209 0.010 1 866 311 76 ALA C C 177.9540 0.100 1 867 311 76 ALA CA C 51.0443 0.100 1 868 311 76 ALA CB C 19.7202 0.100 1 869 311 76 ALA N N 131.2028 0.040 1 870 312 77 LYS H H 6.6979 0.010 1 871 312 77 LYS HA H 3.3599 0.010 1 872 312 77 LYS HB2 H 0.9766 0.010 2 873 312 77 LYS HB3 H 0.0321 0.010 2 874 312 77 LYS HG2 H 0.5888 0.010 2 875 312 77 LYS HG3 H 0.5888 0.010 2 876 312 77 LYS HD2 H 1.3240 0.010 2 877 312 77 LYS HD3 H 1.1515 0.010 2 878 312 77 LYS HE2 H 2.7781 0.010 2 879 312 77 LYS HE3 H 2.7781 0.010 2 880 312 77 LYS CA C 59.2049 0.100 1 881 312 77 LYS CB C 32.3190 0.100 1 882 312 77 LYS CG C 24.4099 0.100 1 883 312 77 LYS CD C 29.3207 0.100 1 884 312 77 LYS CE C 42.2771 0.100 1 885 312 77 LYS N N 120.9839 0.040 1 886 313 78 HIS H H 7.8614 0.010 1 887 313 78 HIS HA H 4.6289 0.010 1 888 313 78 HIS HB2 H 3.0379 0.010 2 889 313 78 HIS HB3 H 3.2428 0.010 2 890 313 78 HIS HD2 H 6.9259 0.010 1 891 313 78 HIS HE1 H 7.6732 0.010 1 892 313 78 HIS C C 175.4534 0.100 1 893 313 78 HIS CA C 55.7721 0.100 1 894 313 78 HIS CB C 29.4842 0.100 1 895 313 78 HIS CD2 C 119.4977 0.100 1 896 313 78 HIS CE1 C 138.1724 0.100 1 897 313 78 HIS N N 113.0657 0.040 1 898 314 79 GLY H H 7.2459 0.010 1 899 314 79 GLY HA2 H 3.6497 0.010 2 900 314 79 GLY HA3 H 4.5111 0.010 2 901 314 79 GLY CA C 44.5506 0.100 1 902 314 79 GLY N N 108.1782 0.040 1 903 315 80 GLY H H 8.0470 0.010 1 904 315 80 GLY HA2 H 3.9463 0.010 2 905 315 80 GLY HA3 H 4.1246 0.010 2 906 315 80 GLY C C 172.5709 0.100 1 907 315 80 GLY CA C 44.6742 0.100 1 908 315 80 GLY N N 107.2707 0.040 1 909 316 81 TYR H H 8.3989 0.010 1 910 316 81 TYR HA H 5.4472 0.010 1 911 316 81 TYR HB2 H 2.6995 0.010 2 912 316 81 TYR HB3 H 2.6995 0.010 2 913 316 81 TYR HD1 H 6.7920 0.010 3 914 316 81 TYR HD2 H 6.7920 0.010 3 915 316 81 TYR HE1 H 6.6580 0.010 3 916 316 81 TYR HE2 H 6.6580 0.010 3 917 316 81 TYR C C 174.2881 0.100 1 918 316 81 TYR CA C 57.1277 0.100 1 919 316 81 TYR CB C 41.9708 0.100 1 920 316 81 TYR CD1 C 133.1370 0.100 3 921 316 81 TYR CD2 C 133.1370 0.100 3 922 316 81 TYR CE1 C 118.5232 0.100 3 923 316 81 TYR CE2 C 118.5232 0.100 3 924 316 81 TYR N N 115.2704 0.040 1 925 317 82 VAL H H 8.8904 0.010 1 926 317 82 VAL HA H 4.5060 0.010 1 927 317 82 VAL HB H 1.9712 0.010 1 928 317 82 VAL HG1 H 0.9777 0.010 2 929 317 82 VAL HG2 H 0.9777 0.010 2 930 317 82 VAL C C 174.6677 0.100 1 931 317 82 VAL CA C 59.7164 0.100 1 932 317 82 VAL CB C 35.6061 0.100 1 933 317 82 VAL CG1 C 21.9120 0.100 2 934 317 82 VAL CG2 C 21.9120 0.100 2 935 317 82 VAL N N 116.8518 0.040 1 936 318 83 TRP H H 8.5226 0.010 1 937 318 83 TRP HA H 4.8890 0.010 1 938 318 83 TRP HB2 H 2.9091 0.010 2 939 318 83 TRP HB3 H 2.9752 0.010 2 940 318 83 TRP HD1 H 7.3586 0.010 1 941 318 83 TRP HE1 H 10.2244 0.010 1 942 318 83 TRP HE3 H 7.2678 0.010 1 943 318 83 TRP HZ2 H 7.3036 0.010 1 944 318 83 TRP HZ3 H 6.8303 0.010 1 945 318 83 TRP HH2 H 7.0214 0.010 1 946 318 83 TRP C C 175.3266 0.100 1 947 318 83 TRP CA C 57.4096 0.100 1 948 318 83 TRP CB C 31.1685 0.100 1 949 318 83 TRP CD1 C 126.7552 0.100 1 950 318 83 TRP CE3 C 120.0841 0.100 1 951 318 83 TRP CZ2 C 114.1440 0.100 1 952 318 83 TRP CZ3 C 121.1269 0.100 1 953 318 83 TRP CH2 C 124.3909 0.100 1 954 318 83 TRP N N 125.1583 0.040 1 955 318 83 TRP NE1 N 129.2879 0.040 1 956 319 84 LEU H H 9.5271 0.010 1 957 319 84 LEU HA H 5.4646 0.010 1 958 319 84 LEU HB2 H 1.0000 0.010 2 959 319 84 LEU HB3 H 1.2013 0.010 2 960 319 84 LEU HG H 1.4762 0.010 1 961 319 84 LEU HD1 H 0.8485 0.010 2 962 319 84 LEU HD2 H 0.9055 0.010 2 963 319 84 LEU CA C 53.7301 0.100 1 964 319 84 LEU CB C 47.3846 0.100 1 965 319 84 LEU CG C 27.6059 0.100 1 966 319 84 LEU CD1 C 27.1227 0.100 2 967 319 84 LEU CD2 C 28.2609 0.100 2 968 319 84 LEU N N 123.5589 0.040 1 969 320 85 GLU H H 8.4245 0.010 1 970 320 85 GLU HA H 4.7747 0.010 1 971 320 85 GLU HB2 H 2.0442 0.010 2 972 320 85 GLU HB3 H 1.9989 0.010 2 973 320 85 GLU HG2 H 2.1932 0.010 2 974 320 85 GLU HG3 H 2.1309 0.010 2 975 320 85 GLU C C 175.1649 0.100 1 976 320 85 GLU CA C 56.7711 0.100 1 977 320 85 GLU CB C 33.9663 0.100 1 978 320 85 GLU CG C 37.1464 0.100 1 979 320 85 GLU N N 115.7766 0.040 1 980 321 86 THR H H 9.2176 0.010 1 981 321 86 THR HA H 5.4518 0.010 1 982 321 86 THR HB H 3.8811 0.010 1 983 321 86 THR HG1 H 6.1304 0.010 1 984 321 86 THR HG2 H 1.2065 0.010 1 985 321 86 THR C C 172.9928 0.100 1 986 321 86 THR CA C 62.1780 0.100 1 987 321 86 THR CB C 72.4051 0.100 1 988 321 86 THR CG2 C 23.0730 0.100 1 989 321 86 THR N N 121.6749 0.040 1 990 322 87 GLN H H 9.2020 0.010 1 991 322 87 GLN HA H 5.1436 0.010 1 992 322 87 GLN HB2 H 2.1181 0.010 2 993 322 87 GLN HB3 H 2.2413 0.010 2 994 322 87 GLN HG2 H 2.4358 0.010 2 995 322 87 GLN HG3 H 2.4358 0.010 2 996 322 87 GLN C C 175.3400 0.100 1 997 322 87 GLN CA C 54.9582 0.100 1 998 322 87 GLN CB C 30.5552 0.100 1 999 322 87 GLN CG C 33.9681 0.100 1 1000 322 87 GLN N N 128.0847 0.040 1 1001 323 88 MET H H 9.2831 0.010 1 1002 323 88 MET HA H 5.4998 0.010 1 1003 323 88 MET HB2 H 1.7822 0.010 2 1004 323 88 MET HB3 H 1.9618 0.010 2 1005 323 88 MET HG2 H 2.2717 0.010 2 1006 323 88 MET HG3 H 2.3513 0.010 2 1007 323 88 MET HE H 1.6841 0.010 1 1008 323 88 MET CA C 54.9219 0.100 1 1009 323 88 MET CB C 37.5334 0.100 1 1010 323 88 MET CG C 33.9091 0.100 1 1011 323 88 MET CE C 16.9581 0.100 1 1012 323 88 MET N N 125.2143 0.040 1 1013 324 89 THR H H 8.8632 0.010 1 1014 324 89 THR HA H 4.9040 0.010 1 1015 324 89 THR HB H 3.8967 0.010 1 1016 324 89 THR HG1 H 5.7848 0.010 1 1017 324 89 THR HG2 H 1.2475 0.010 1 1018 324 89 THR C C 173.0598 0.100 1 1019 324 89 THR CA C 61.5966 0.100 1 1020 324 89 THR CB C 72.3588 0.100 1 1021 324 89 THR CG2 C 21.4999 0.100 1 1022 324 89 THR N N 116.7256 0.040 1 1023 325 90 VAL H H 8.5853 0.010 1 1024 325 90 VAL HA H 4.1294 0.010 1 1025 325 90 VAL HB H 1.9820 0.010 1 1026 325 90 VAL HG1 H 0.3448 0.010 2 1027 325 90 VAL HG2 H 0.8677 0.010 2 1028 325 90 VAL C C 174.2034 0.100 1 1029 325 90 VAL CA C 63.3165 0.100 1 1030 325 90 VAL CB C 32.6107 0.100 1 1031 325 90 VAL CG1 C 21.7175 0.100 2 1032 325 90 VAL CG2 C 22.9389 0.100 2 1033 325 90 VAL N N 126.9281 0.040 1 1034 326 91 ILE H H 8.7217 0.010 1 1035 326 91 ILE HA H 4.3477 0.010 1 1036 326 91 ILE HB H 2.1661 0.010 1 1037 326 91 ILE HG12 H 1.1930 0.010 2 1038 326 91 ILE HG13 H 1.4417 0.010 2 1039 326 91 ILE HG2 H 0.8605 0.010 1 1040 326 91 ILE HD1 H 0.6993 0.010 1 1041 326 91 ILE C C 175.4406 0.100 1 1042 326 91 ILE CA C 58.3477 0.100 1 1043 326 91 ILE CB C 36.8253 0.100 1 1044 326 91 ILE CG1 C 27.4599 0.100 1 1045 326 91 ILE CG2 C 17.4015 0.100 1 1046 326 91 ILE CD1 C 10.3936 0.100 1 1047 326 91 ILE N N 127.7436 0.040 1 1048 327 92 TYR H H 8.8951 0.010 1 1049 327 92 TYR HA H 4.3466 0.010 1 1050 327 92 TYR HB2 H 2.4747 0.010 2 1051 327 92 TYR HB3 H 2.6482 0.010 2 1052 327 92 TYR HD1 H 6.9069 0.010 3 1053 327 92 TYR HD2 H 6.9069 0.010 3 1054 327 92 TYR HE1 H 6.8014 0.010 3 1055 327 92 TYR HE2 H 6.8014 0.010 3 1056 327 92 TYR C C 175.3788 0.100 1 1057 327 92 TYR CA C 57.3085 0.100 1 1058 327 92 TYR CB C 40.4929 0.100 1 1059 327 92 TYR CD1 C 132.8430 0.100 3 1060 327 92 TYR CD2 C 132.8430 0.100 3 1061 327 92 TYR CE1 C 118.1760 0.100 3 1062 327 92 TYR CE2 C 118.1760 0.100 3 1063 327 92 TYR N N 126.2704 0.040 1 1064 328 93 ASN H H 8.8949 0.010 1 1065 328 93 ASN HA H 4.6906 0.010 1 1066 328 93 ASN HB2 H 2.7621 0.010 2 1067 328 93 ASN HB3 H 3.5726 0.010 2 1068 328 93 ASN HD21 H 7.6404 0.010 2 1069 328 93 ASN HD22 H 7.0883 0.010 2 1070 328 93 ASN CA C 51.5441 0.100 1 1071 328 93 ASN CB C 39.3925 0.100 1 1072 328 93 ASN N N 123.0433 0.040 1 1073 328 93 ASN ND2 N 113.8699 0.040 1 1074 329 94 PRO HA H 4.3164 0.010 1 1075 329 94 PRO HB2 H 2.2160 0.010 2 1076 329 94 PRO HB3 H 2.2160 0.010 2 1077 329 94 PRO C C 177.1711 0.100 1 1078 329 94 PRO CA C 64.2056 0.100 1 1079 329 94 PRO CB C 32.1510 0.100 1 1080 330 95 ARG H H 8.2401 0.010 1 1081 330 95 ARG HA H 4.2186 0.010 1 1082 330 95 ARG HB2 H 1.7786 0.010 2 1083 330 95 ARG HB3 H 1.7786 0.010 2 1084 330 95 ARG HG2 H 1.5423 0.010 2 1085 330 95 ARG HG3 H 1.5981 0.010 2 1086 330 95 ARG HD2 H 3.1641 0.010 2 1087 330 95 ARG HD3 H 3.1641 0.010 2 1088 330 95 ARG C C 176.9976 0.100 1 1089 330 95 ARG CA C 57.4931 0.100 1 1090 330 95 ARG CB C 30.3625 0.100 1 1091 330 95 ARG CG C 27.4875 0.100 1 1092 330 95 ARG CD C 43.0299 0.100 1 1093 330 95 ARG N N 115.9431 0.040 1 1094 331 96 ASN H H 7.2201 0.010 1 1095 331 96 ASN HA H 4.7572 0.010 1 1096 331 96 ASN HB2 H 2.6273 0.010 2 1097 331 96 ASN HB3 H 3.1592 0.010 2 1098 331 96 ASN HD21 H 7.3804 0.010 2 1099 331 96 ASN HD22 H 6.6547 0.010 2 1100 331 96 ASN C C 175.2806 0.100 1 1101 331 96 ASN CA C 51.9789 0.100 1 1102 331 96 ASN CB C 39.0109 0.100 1 1103 331 96 ASN N N 112.9707 0.040 1 1104 331 96 ASN ND2 N 109.3204 0.040 1 1105 332 97 LEU H H 8.3850 0.010 1 1106 332 97 LEU HA H 3.9854 0.010 1 1107 332 97 LEU HB2 H 1.6160 0.010 2 1108 332 97 LEU HB3 H 1.9326 0.010 2 1109 332 97 LEU HG H 1.4102 0.010 1 1110 332 97 LEU HD1 H 0.7114 0.010 2 1111 332 97 LEU HD2 H 0.7871 0.010 2 1112 332 97 LEU C C 175.9704 0.100 1 1113 332 97 LEU CA C 56.5830 0.100 1 1114 332 97 LEU CB C 38.6668 0.100 1 1115 332 97 LEU CG C 27.4228 0.100 1 1116 332 97 LEU CD1 C 22.7859 0.100 2 1117 332 97 LEU CD2 C 24.9473 0.100 2 1118 332 97 LEU N N 116.3688 0.040 1 1119 333 98 GLN H H 8.1439 0.010 1 1120 333 98 GLN HA H 4.7498 0.010 1 1121 333 98 GLN HB2 H 1.9330 0.010 2 1122 333 98 GLN HB3 H 2.0634 0.010 2 1123 333 98 GLN HG2 H 2.3229 0.010 2 1124 333 98 GLN HG3 H 2.3229 0.010 2 1125 333 98 GLN HE21 H 7.4452 0.010 2 1126 333 98 GLN HE22 H 6.9020 0.010 2 1127 333 98 GLN CA C 53.6910 0.100 1 1128 333 98 GLN CB C 28.3552 0.100 1 1129 333 98 GLN CG C 33.0772 0.100 1 1130 333 98 GLN N N 117.9080 0.040 1 1131 333 98 GLN NE2 N 112.5606 0.040 1 1132 334 99 PRO HA H 3.9701 0.010 1 1133 334 99 PRO HB2 H 1.9223 0.010 2 1134 334 99 PRO HB3 H 1.9769 0.010 2 1135 334 99 PRO HG2 H 2.0888 0.010 2 1136 334 99 PRO HG3 H 2.2663 0.010 2 1137 334 99 PRO HD2 H 3.8211 0.010 2 1138 334 99 PRO HD3 H 4.0426 0.010 2 1139 334 99 PRO C C 176.0432 0.100 1 1140 334 99 PRO CA C 64.1187 0.100 1 1141 334 99 PRO CB C 32.0381 0.100 1 1142 334 99 PRO CG C 27.9616 0.100 1 1143 334 99 PRO CD C 50.8715 0.100 1 1144 335 100 GLN H H 9.5459 0.010 1 1145 335 100 GLN HA H 4.5223 0.010 1 1146 335 100 GLN HB2 H 1.9228 0.010 2 1147 335 100 GLN HB3 H 1.9622 0.010 2 1148 335 100 GLN HG2 H 2.2551 0.010 2 1149 335 100 GLN HG3 H 2.3398 0.010 2 1150 335 100 GLN HE21 H 7.2030 0.010 2 1151 335 100 GLN HE22 H 6.9716 0.010 2 1152 335 100 GLN C C 175.3872 0.100 1 1153 335 100 GLN CA C 56.9383 0.100 1 1154 335 100 GLN CB C 32.2587 0.100 1 1155 335 100 GLN CG C 34.1033 0.100 1 1156 335 100 GLN N N 122.9531 0.040 1 1157 335 100 GLN NE2 N 111.9919 0.040 1 1158 336 101 CYS H H 7.8864 0.010 1 1159 336 101 CYS HA H 4.7095 0.010 1 1160 336 101 CYS HB2 H 3.2354 0.010 2 1161 336 101 CYS HB3 H 3.1565 0.010 2 1162 336 101 CYS C C 170.4687 0.100 1 1163 336 101 CYS CA C 56.5320 0.100 1 1164 336 101 CYS CB C 29.3383 0.100 1 1165 336 101 CYS N N 112.2317 0.040 1 1166 337 102 ILE H H 9.0044 0.010 1 1167 337 102 ILE HA H 4.7407 0.010 1 1168 337 102 ILE HB H 1.7811 0.010 1 1169 337 102 ILE HG12 H 0.8758 0.010 2 1170 337 102 ILE HG13 H 0.8758 0.010 2 1171 337 102 ILE HG2 H 0.8582 0.010 1 1172 337 102 ILE HD1 H 0.8881 0.010 1 1173 337 102 ILE C C 175.5269 0.100 1 1174 337 102 ILE CA C 60.2412 0.100 1 1175 337 102 ILE CB C 41.8414 0.100 1 1176 337 102 ILE CG1 C 25.1959 0.100 1 1177 337 102 ILE CG2 C 18.6341 0.100 1 1178 337 102 ILE CD1 C 15.0053 0.100 1 1179 337 102 ILE N N 119.4658 0.040 1 1180 338 103 MET H H 9.1796 0.010 1 1181 338 103 MET HA H 5.0030 0.010 1 1182 338 103 MET HB2 H 1.8860 0.010 2 1183 338 103 MET HB3 H 2.1407 0.010 2 1184 338 103 MET HG2 H 2.5216 0.010 2 1185 338 103 MET HG3 H 2.5216 0.010 2 1186 338 103 MET HE H 2.0037 0.010 1 1187 338 103 MET C C 174.3465 0.100 1 1188 338 103 MET CA C 54.3781 0.100 1 1189 338 103 MET CB C 34.4597 0.100 1 1190 338 103 MET CG C 32.6490 0.100 1 1191 338 103 MET CE C 17.3957 0.100 1 1192 338 103 MET N N 126.4049 0.040 1 1193 339 104 ALA H H 9.2138 0.010 1 1194 339 104 ALA HA H 5.5964 0.010 1 1195 339 104 ALA HB H 1.3973 0.010 1 1196 339 104 ALA C C 174.9158 0.100 1 1197 339 104 ALA CA C 50.5931 0.100 1 1198 339 104 ALA CB C 22.5595 0.100 1 1199 339 104 ALA N N 128.6429 0.040 1 1200 340 105 VAL H H 8.7091 0.010 1 1201 340 105 VAL HA H 4.0353 0.010 1 1202 340 105 VAL HB H 1.9090 0.010 1 1203 340 105 VAL HG1 H 0.5990 0.010 2 1204 340 105 VAL HG2 H 0.8600 0.010 2 1205 340 105 VAL C C 173.9679 0.100 1 1206 340 105 VAL CA C 62.3662 0.100 1 1207 340 105 VAL CB C 33.1822 0.100 1 1208 340 105 VAL CG1 C 21.0900 0.100 2 1209 340 105 VAL CG2 C 20.9720 0.100 2 1210 340 105 VAL N N 122.5146 0.040 1 1211 341 106 ASN H H 7.8839 0.010 1 1212 341 106 ASN HA H 5.1688 0.010 1 1213 341 106 ASN HB2 H 1.4763 0.010 2 1214 341 106 ASN HB3 H 1.2784 0.010 2 1215 341 106 ASN HD21 H 6.7092 0.010 2 1216 341 106 ASN HD22 H 6.3487 0.010 2 1217 341 106 ASN C C 172.0515 0.100 1 1218 341 106 ASN CA C 51.9520 0.100 1 1219 341 106 ASN CB C 41.6309 0.100 1 1220 341 106 ASN N N 124.3526 0.040 1 1221 341 106 ASN ND2 N 118.0648 0.040 1 1222 342 107 TYR H H 9.3977 0.010 1 1223 342 107 TYR HA H 4.8682 0.010 1 1224 342 107 TYR HB2 H 2.8543 0.010 2 1225 342 107 TYR HB3 H 2.8543 0.010 2 1226 342 107 TYR HD1 H 7.0028 0.010 3 1227 342 107 TYR HD2 H 7.0028 0.010 3 1228 342 107 TYR HE1 H 6.6300 0.010 3 1229 342 107 TYR HE2 H 6.6300 0.010 3 1230 342 107 TYR C C 174.7568 0.100 1 1231 342 107 TYR CA C 56.5959 0.100 1 1232 342 107 TYR CB C 39.7182 0.100 1 1233 342 107 TYR CD1 C 133.2103 0.100 3 1234 342 107 TYR CD2 C 133.2103 0.100 3 1235 342 107 TYR CE1 C 117.9544 0.100 3 1236 342 107 TYR CE2 C 117.9544 0.100 3 1237 342 107 TYR N N 122.7137 0.040 1 1238 343 108 VAL H H 8.7575 0.010 1 1239 343 108 VAL HA H 4.3076 0.010 1 1240 343 108 VAL HB H 2.2186 0.010 1 1241 343 108 VAL HG1 H 1.1186 0.010 2 1242 343 108 VAL HG2 H 1.2030 0.010 2 1243 343 108 VAL C C 176.5381 0.100 1 1244 343 108 VAL CA C 63.4631 0.100 1 1245 343 108 VAL CB C 31.6879 0.100 1 1246 343 108 VAL CG1 C 22.8601 0.100 2 1247 343 108 VAL CG2 C 22.3970 0.100 2 1248 343 108 VAL N N 123.5603 0.040 1 1249 344 109 LEU H H 9.0775 0.010 1 1250 344 109 LEU HA H 4.4959 0.010 1 1251 344 109 LEU HB2 H 1.5595 0.010 2 1252 344 109 LEU HB3 H 1.5595 0.010 2 1253 344 109 LEU HG H 1.7261 0.010 1 1254 344 109 LEU HD1 H 0.7332 0.010 2 1255 344 109 LEU HD2 H 0.7955 0.010 2 1256 344 109 LEU C C 176.8790 0.100 1 1257 344 109 LEU CA C 54.9320 0.100 1 1258 344 109 LEU CB C 42.9955 0.100 1 1259 344 109 LEU CG C 26.8940 0.100 1 1260 344 109 LEU CD1 C 22.5430 0.100 2 1261 344 109 LEU CD2 C 25.9065 0.100 2 1262 344 109 LEU N N 127.5673 0.040 1 1263 345 110 SER H H 7.8979 0.010 1 1264 345 110 SER HA H 4.8225 0.010 1 1265 345 110 SER HB2 H 3.9381 0.010 2 1266 345 110 SER HB3 H 4.4062 0.010 2 1267 345 110 SER C C 173.6105 0.100 1 1268 345 110 SER CA C 58.0207 0.100 1 1269 345 110 SER CB C 66.8690 0.100 1 1270 345 110 SER N N 114.3543 0.040 1 1271 346 111 GLU H H 8.3521 0.010 1 1272 346 111 GLU HA H 4.5205 0.010 1 1273 346 111 GLU HB2 H 1.9178 0.010 2 1274 346 111 GLU HB3 H 2.2134 0.010 2 1275 346 111 GLU HG2 H 2.3051 0.010 2 1276 346 111 GLU HG3 H 2.3629 0.010 2 1277 346 111 GLU C C 176.5417 0.100 1 1278 346 111 GLU CA C 55.8159 0.100 1 1279 346 111 GLU CB C 30.5113 0.100 1 1280 346 111 GLU CG C 36.5329 0.100 1 1281 346 111 GLU N N 117.8170 0.040 1 1282 347 112 ILE H H 8.3520 0.010 1 1283 347 112 ILE HA H 4.0302 0.010 1 1284 347 112 ILE HB H 1.6480 0.010 1 1285 347 112 ILE HG12 H 0.8677 0.010 2 1286 347 112 ILE HG13 H 1.5246 0.010 2 1287 347 112 ILE HG2 H 0.7148 0.010 1 1288 347 112 ILE HD1 H 0.7536 0.010 1 1289 347 112 ILE C C 176.2265 0.100 1 1290 347 112 ILE CA C 62.5638 0.100 1 1291 347 112 ILE CB C 38.1431 0.100 1 1292 347 112 ILE CG1 C 28.5528 0.100 1 1293 347 112 ILE CG2 C 17.7669 0.100 1 1294 347 112 ILE CD1 C 13.5574 0.100 1 1295 347 112 ILE N N 121.2636 0.040 1 1296 348 113 GLU H H 8.9002 0.010 1 1297 348 113 GLU HA H 4.4224 0.010 1 1298 348 113 GLU HB2 H 1.7239 0.010 2 1299 348 113 GLU HB3 H 1.9482 0.010 2 1300 348 113 GLU HG2 H 2.2317 0.010 2 1301 348 113 GLU HG3 H 2.3967 0.010 2 1302 348 113 GLU C C 174.6674 0.100 1 1303 348 113 GLU CA C 55.8545 0.100 1 1304 348 113 GLU CB C 31.1250 0.100 1 1305 348 113 GLU CG C 36.1516 0.100 1 1306 348 113 GLU N N 129.6829 0.040 1 1307 349 114 LYS H H 7.9247 0.010 1 1308 349 114 LYS HA H 4.2120 0.010 1 1309 349 114 LYS HB2 H 1.6482 0.010 2 1310 349 114 LYS HB3 H 1.7712 0.010 2 1311 349 114 LYS HG2 H 1.2995 0.010 2 1312 349 114 LYS HG3 H 1.2995 0.010 2 1313 349 114 LYS HD2 H 1.5711 0.010 2 1314 349 114 LYS HD3 H 1.5711 0.010 2 1315 349 114 LYS HE2 H 2.8736 0.010 2 1316 349 114 LYS HE3 H 2.8736 0.010 2 1317 349 114 LYS CA C 57.6074 0.100 1 1318 349 114 LYS CB C 34.2600 0.100 1 1319 349 114 LYS CG C 25.0062 0.100 1 1320 349 114 LYS CD C 29.3465 0.100 1 1321 349 114 LYS CE C 42.3304 0.100 1 1322 349 114 LYS N N 126.7496 0.040 1 stop_ save_