data_19654 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of human Mcl-1 ; _BMRB_accession_number 19654 _BMRB_flat_file_name bmr19654.str _Entry_type original _Submission_date 2013-12-04 _Accession_date 2013-12-04 _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 Liu Gaohua . . 2 Poppe Leszek . . 3 Aoki Ken . . 4 Yamane Harvey . . 5 Lewis Jeffrey . . 6 Szyperski Thomas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 965 "13C chemical shifts" 548 "15N chemical shifts" 175 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-12 original author . stop_ _Original_release_date 2014-05-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'High-quality NMR Structure of Human Anti-apoptotic Protein Domain Mcl-1(171-327) for Cancer Drug Design' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24789074 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Gaohua . . 2 Poppe Leszek . . 3 Aoki Ken . . 4 Yamane Harvey . . 5 Lewis Jeffrey . . 6 Szyperski Thomas . . stop_ _Journal_abbreviation PLOS _Journal_volume 9 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e96521 _Page_last e96521 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'human Mcl-1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'human Mcl-1' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 37715.047 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 328 _Mol_residue_sequence ; MEDELYRQSLEIISRYLREQ ATGAKDTKPMGRSGATSRKA LETLRRVGDGVQRNHETAFQ GMLRKLDIKNEDDVKSLSRV MIHVFSDGVTNWGRIVTLIS FGAFVAKHLKTINQESSIEP LAESITDVLVRTKRDWLVKQ RGWDGFVEFFHVEDLEGGHH HHHHMEDELYRQSLEIISRY LREQATGAKDTKPMGRSGAT SRKALETLRRVGDGVQRNHE TAFQGMLRKLDIKNEDDVKS LSRVMIHVFSDGVTNWGRIV TLISFGAFVAKHLKTINQES SIEPLAESITDVLVRTKRDW LVKQRGWDGFVEFFHVEDLE GGHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 ASP 4 GLU 5 LEU 6 TYR 7 ARG 8 GLN 9 SER 10 LEU 11 GLU 12 ILE 13 ILE 14 SER 15 ARG 16 TYR 17 LEU 18 ARG 19 GLU 20 GLN 21 ALA 22 THR 23 GLY 24 ALA 25 LYS 26 ASP 27 THR 28 LYS 29 PRO 30 MET 31 GLY 32 ARG 33 SER 34 GLY 35 ALA 36 THR 37 SER 38 ARG 39 LYS 40 ALA 41 LEU 42 GLU 43 THR 44 LEU 45 ARG 46 ARG 47 VAL 48 GLY 49 ASP 50 GLY 51 VAL 52 GLN 53 ARG 54 ASN 55 HIS 56 GLU 57 THR 58 ALA 59 PHE 60 GLN 61 GLY 62 MET 63 LEU 64 ARG 65 LYS 66 LEU 67 ASP 68 ILE 69 LYS 70 ASN 71 GLU 72 ASP 73 ASP 74 VAL 75 LYS 76 SER 77 LEU 78 SER 79 ARG 80 VAL 81 MET 82 ILE 83 HIS 84 VAL 85 PHE 86 SER 87 ASP 88 GLY 89 VAL 90 THR 91 ASN 92 TRP 93 GLY 94 ARG 95 ILE 96 VAL 97 THR 98 LEU 99 ILE 100 SER 101 PHE 102 GLY 103 ALA 104 PHE 105 VAL 106 ALA 107 LYS 108 HIS 109 LEU 110 LYS 111 THR 112 ILE 113 ASN 114 GLN 115 GLU 116 SER 117 SER 118 ILE 119 GLU 120 PRO 121 LEU 122 ALA 123 GLU 124 SER 125 ILE 126 THR 127 ASP 128 VAL 129 LEU 130 VAL 131 ARG 132 THR 133 LYS 134 ARG 135 ASP 136 TRP 137 LEU 138 VAL 139 LYS 140 GLN 141 ARG 142 GLY 143 TRP 144 ASP 145 GLY 146 PHE 147 VAL 148 GLU 149 PHE 150 PHE 151 HIS 152 VAL 153 GLU 154 ASP 155 LEU 156 GLU 157 GLY 158 GLY 159 HIS 160 HIS 161 HIS 162 HIS 163 HIS 164 HIS 165 MET 166 GLU 167 ASP 168 GLU 169 LEU 170 TYR 171 ARG 172 GLN 173 SER 174 LEU 175 GLU 176 ILE 177 ILE 178 SER 179 ARG 180 TYR 181 LEU 182 ARG 183 GLU 184 GLN 185 ALA 186 THR 187 GLY 188 ALA 189 LYS 190 ASP 191 THR 192 LYS 193 PRO 194 MET 195 GLY 196 ARG 197 SER 198 GLY 199 ALA 200 THR 201 SER 202 ARG 203 LYS 204 ALA 205 LEU 206 GLU 207 THR 208 LEU 209 ARG 210 ARG 211 VAL 212 GLY 213 ASP 214 GLY 215 VAL 216 GLN 217 ARG 218 ASN 219 HIS 220 GLU 221 THR 222 ALA 223 PHE 224 GLN 225 GLY 226 MET 227 LEU 228 ARG 229 LYS 230 LEU 231 ASP 232 ILE 233 LYS 234 ASN 235 GLU 236 ASP 237 ASP 238 VAL 239 LYS 240 SER 241 LEU 242 SER 243 ARG 244 VAL 245 MET 246 ILE 247 HIS 248 VAL 249 PHE 250 SER 251 ASP 252 GLY 253 VAL 254 THR 255 ASN 256 TRP 257 GLY 258 ARG 259 ILE 260 VAL 261 THR 262 LEU 263 ILE 264 SER 265 PHE 266 GLY 267 ALA 268 PHE 269 VAL 270 ALA 271 LYS 272 HIS 273 LEU 274 LYS 275 THR 276 ILE 277 ASN 278 GLN 279 GLU 280 SER 281 SER 282 ILE 283 GLU 284 PRO 285 LEU 286 ALA 287 GLU 288 SER 289 ILE 290 THR 291 ASP 292 VAL 293 LEU 294 VAL 295 ARG 296 THR 297 LYS 298 ARG 299 ASP 300 TRP 301 LEU 302 VAL 303 LYS 304 GLN 305 ARG 306 GLY 307 TRP 308 ASP 309 GLY 310 PHE 311 VAL 312 GLU 313 PHE 314 PHE 315 HIS 316 VAL 317 GLU 318 ASP 319 LEU 320 GLU 321 GLY 322 GLY 323 HIS 324 HIS 325 HIS 326 HIS 327 HIS 328 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-06-11 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 PDB 2MHS "Nmr Structure Of Human Mcl-1" 50.00 164 100.00 100.00 1.32e-112 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $entity Human 9606 Eukaryota Metazoa Homo sapiens 'hMcl-1(171-327) Cys 286 Ser referred to as hMcl-1(171-327) in this publication.' 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 'recombinant technology' . Escherichia coli . pSR482-21.1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_NC _Saveframe_category sample _Sample_type solution _Details '0.7 mM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.7 mM '[U-100% 13C; U-100% 15N]' stop_ save_ save_sample_NC5 _Saveframe_category sample _Sample_type solution _Details '0.7 mM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.7 mM '[U-5% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ 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_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version . loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStruct _Version . loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'data analysis' refinement 'structure solution' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'data analysis' refinement 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_SPSCAN _Saveframe_category software _Name SPSCAN _Version . loop_ _Vendor _Address _Electronic_address Glaser . . stop_ loop_ _Task processing stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_V750 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ save_V600 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N/13Caliphatic/13Caromatic-resolved_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N/13Caliphatic/13Caromatic-resolved NOESY' _Sample_label $sample_NC save_ save_GFT(4,3)D_HNNCabCa_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT(4,3)D HNNCabCa' _Sample_label $sample_NC save_ save_GFT(4,3)DCabCacoNHN_3 _Saveframe_category NMR_applied_experiment _Experiment_name GFT(4,3)DCabCacoNHN _Sample_label $sample_NC save_ save_GFT(4,3)D_HabCabcoNHN_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT(4,3)D HabCabcoNHN' _Sample_label $sample_NC save_ save_GFT(4,3)D_HNNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT(4,3)D HNNCO' _Sample_label $sample_NC save_ save_GFT_(4,3)D_HCCH_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT (4,3)D HCCH' _Sample_label $sample_NC save_ save_2D_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_NC5 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_NC save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_NC save_ save_2D_1H-13C_HSQC_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_NC 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' 0.3 . M pH 7.4 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 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 '3D 15N/13Caliphatic/13Caromatic-resolved NOESY' 'GFT(4,3)D HNNCabCa' GFT(4,3)DCabCacoNHN 'GFT(4,3)D HabCabcoNHN' 'GFT (4,3)D HCCH' stop_ loop_ _Sample_label $sample_NC stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'human Mcl-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 1 1 MET HA H 3.998 0.02 . 2 1 1 MET HB2 H 2.073 0.02 . 3 1 1 MET HB3 H 2.050 0.02 . 4 1 1 MET HG2 H 2.552 0.02 . 5 1 1 MET HG3 H 2.552 0.02 . 6 1 1 MET HE H 2.086 0.02 . 7 1 1 MET CA C 55.165 0.5 . 8 1 1 MET CB C 33.225 0.5 . 9 1 1 MET CG C 30.866 0.5 . 10 1 1 MET CE C 16.700 0.5 . 11 2 2 GLU HA H 4.333 0.02 . 12 2 2 GLU HB2 H 2.014 0.02 . 13 2 2 GLU HB3 H 1.918 0.02 . 14 2 2 GLU HG2 H 2.157 0.02 . 15 2 2 GLU HG3 H 2.157 0.02 . 16 2 2 GLU CA C 56.183 0.5 . 17 2 2 GLU CB C 30.150 0.5 . 18 2 2 GLU CG C 35.954 0.5 . 19 3 3 ASP H H 8.437 0.02 . 20 3 3 ASP HA H 4.729 0.02 . 21 3 3 ASP HB2 H 2.894 0.02 . 22 3 3 ASP HB3 H 2.741 0.02 . 23 3 3 ASP CA C 53.659 0.5 . 24 3 3 ASP CB C 41.319 0.5 . 25 3 3 ASP N N 122.553 0.5 . 26 4 4 GLU H H 8.726 0.02 . 27 4 4 GLU HA H 4.235 0.02 . 28 4 4 GLU HB2 H 2.076 0.02 . 29 4 4 GLU HB3 H 2.120 0.02 . 30 4 4 GLU HG2 H 2.389 0.02 . 31 4 4 GLU HG3 H 2.389 0.02 . 32 4 4 GLU CA C 58.915 0.5 . 33 4 4 GLU CB C 29.274 0.5 . 34 4 4 GLU CG C 35.515 0.5 . 35 4 4 GLU N N 125.121 0.5 . 36 5 5 LEU H H 8.381 0.02 . 37 5 5 LEU HA H 4.517 0.02 . 38 5 5 LEU HB2 H 1.922 0.02 . 39 5 5 LEU HB3 H 1.766 0.02 . 40 5 5 LEU HG H 1.552 0.02 . 41 5 5 LEU HD1 H 1.068 0.02 . 42 5 5 LEU HD2 H 0.987 0.02 . 43 5 5 LEU CA C 57.939 0.5 . 44 5 5 LEU CB C 40.917 0.5 . 45 5 5 LEU CG C 27.490 0.5 . 46 5 5 LEU CD1 C 22.059 0.5 . 47 5 5 LEU CD2 C 26.087 0.5 . 48 5 5 LEU N N 120.976 0.5 . 49 6 6 TYR H H 8.342 0.02 . 50 6 6 TYR HA H 3.865 0.02 . 51 6 6 TYR HB2 H 3.244 0.02 . 52 6 6 TYR HB3 H 3.060 0.02 . 53 6 6 TYR HD1 H 6.922 0.02 . 54 6 6 TYR HD2 H 6.922 0.02 . 55 6 6 TYR HE1 H 6.808 0.02 . 56 6 6 TYR HE2 H 6.808 0.02 . 57 6 6 TYR CA C 62.721 0.5 . 58 6 6 TYR CB C 38.475 0.5 . 59 6 6 TYR CD1 C 132.800 0.5 . 60 6 6 TYR CE1 C 117.896 0.5 . 61 6 6 TYR N N 123.977 0.5 . 62 7 7 ARG H H 8.452 0.02 . 63 7 7 ARG HA H 3.828 0.02 . 64 7 7 ARG HB2 H 2.042 0.02 . 65 7 7 ARG HB3 H 1.909 0.02 . 66 7 7 ARG HG2 H 1.859 0.02 . 67 7 7 ARG HG3 H 1.677 0.02 . 68 7 7 ARG HD2 H 3.282 0.02 . 69 7 7 ARG HD3 H 3.189 0.02 . 70 7 7 ARG HE H 7.601 0.02 . 71 7 7 ARG CA C 59.619 0.5 . 72 7 7 ARG CB C 29.720 0.5 . 73 7 7 ARG CG C 26.601 0.5 . 74 7 7 ARG CD C 42.802 0.5 . 75 7 7 ARG N N 118.301 0.5 . 76 7 7 ARG NE N 82.590 0.5 . 77 8 8 GLN H H 8.894 0.02 . 78 8 8 GLN HA H 3.944 0.02 . 79 8 8 GLN HB2 H 2.260 0.02 . 80 8 8 GLN HB3 H 2.139 0.02 . 81 8 8 GLN HG2 H 2.388 0.02 . 82 8 8 GLN HG3 H 2.012 0.02 . 83 8 8 GLN HE21 H 7.352 0.02 . 84 8 8 GLN HE22 H 7.041 0.02 . 85 8 8 GLN CA C 58.827 0.5 . 86 8 8 GLN CB C 28.918 0.5 . 87 8 8 GLN CG C 33.541 0.5 . 88 8 8 GLN N N 119.421 0.5 . 89 8 8 GLN NE2 N 110.218 0.5 . 90 9 9 SER H H 8.018 0.02 . 91 9 9 SER HA H 4.007 0.02 . 92 9 9 SER HB2 H 4.183 0.02 . 93 9 9 SER HB3 H 3.823 0.02 . 94 9 9 SER HG H 5.157 0.02 . 95 9 9 SER CA C 62.117 0.5 . 96 9 9 SER CB C 63.544 0.5 . 97 9 9 SER N N 113.384 0.5 . 98 10 10 LEU H H 8.599 0.02 . 99 10 10 LEU HA H 4.130 0.02 . 100 10 10 LEU HB2 H 1.726 0.02 . 101 10 10 LEU HB3 H 1.091 0.02 . 102 10 10 LEU HG H 1.490 0.02 . 103 10 10 LEU HD1 H 0.795 0.02 . 104 10 10 LEU HD2 H 0.999 0.02 . 105 10 10 LEU CA C 57.022 0.5 . 106 10 10 LEU CB C 41.146 0.5 . 107 10 10 LEU CG C 27.014 0.5 . 108 10 10 LEU CD1 C 22.976 0.5 . 109 10 10 LEU CD2 C 26.087 0.5 . 110 10 10 LEU N N 121.112 0.5 . 111 11 11 GLU H H 7.806 0.02 . 112 11 11 GLU HA H 3.914 0.02 . 113 11 11 GLU HB2 H 2.095 0.02 . 114 11 11 GLU HB3 H 2.095 0.02 . 115 11 11 GLU HG2 H 2.220 0.02 . 116 11 11 GLU HG3 H 2.138 0.02 . 117 11 11 GLU CA C 59.627 0.5 . 118 11 11 GLU CB C 29.298 0.5 . 119 11 11 GLU CG C 36.335 0.5 . 120 11 11 GLU N N 120.653 0.5 . 121 12 12 ILE H H 7.401 0.02 . 122 12 12 ILE HA H 3.121 0.02 . 123 12 12 ILE HB H 0.931 0.02 . 124 12 12 ILE HG12 H 1.452 0.02 . 125 12 12 ILE HG13 H 0.479 0.02 . 126 12 12 ILE HG2 H -0.039 0.02 . 127 12 12 ILE HD1 H -0.577 0.02 . 128 12 12 ILE CA C 65.774 0.5 . 129 12 12 ILE CB C 39.143 0.5 . 130 12 12 ILE CG1 C 28.840 0.5 . 131 12 12 ILE CG2 C 16.584 0.5 . 132 12 12 ILE CD1 C 13.204 0.5 . 133 12 12 ILE N N 117.297 0.5 . 134 13 13 ILE H H 8.378 0.02 . 135 13 13 ILE HA H 3.302 0.02 . 136 13 13 ILE HB H 1.844 0.02 . 137 13 13 ILE HG12 H 1.834 0.02 . 138 13 13 ILE HG13 H 0.699 0.02 . 139 13 13 ILE HG2 H 0.879 0.02 . 140 13 13 ILE HD1 H 0.875 0.02 . 141 13 13 ILE CA C 66.420 0.5 . 142 13 13 ILE CB C 37.714 0.5 . 143 13 13 ILE CG1 C 31.045 0.5 . 144 13 13 ILE CG2 C 17.275 0.5 . 145 13 13 ILE CD1 C 13.156 0.5 . 146 13 13 ILE N N 117.560 0.5 . 147 14 14 SER H H 9.048 0.02 . 148 14 14 SER HA H 3.889 0.02 . 149 14 14 SER HB2 H 3.861 0.02 . 150 14 14 SER HB3 H 3.834 0.02 . 151 14 14 SER CA C 62.310 0.5 . 152 14 14 SER CB C 62.282 0.5 . 153 14 14 SER N N 113.892 0.5 . 154 15 15 ARG H H 7.655 0.02 . 155 15 15 ARG HA H 4.033 0.02 . 156 15 15 ARG HB2 H 2.002 0.02 . 157 15 15 ARG HB3 H 1.775 0.02 . 158 15 15 ARG HG2 H 1.978 0.02 . 159 15 15 ARG HG3 H 1.704 0.02 . 160 15 15 ARG HD2 H 3.156 0.02 . 161 15 15 ARG HD3 H 3.016 0.02 . 162 15 15 ARG HE H 7.562 0.02 . 163 15 15 ARG CA C 59.496 0.5 . 164 15 15 ARG CB C 29.727 0.5 . 165 15 15 ARG CG C 28.806 0.5 . 166 15 15 ARG CD C 43.499 0.5 . 167 15 15 ARG N N 118.890 0.5 . 168 15 15 ARG NE N 85.600 0.5 . 169 16 16 TYR H H 8.351 0.02 . 170 16 16 TYR HA H 4.146 0.02 . 171 16 16 TYR HB2 H 2.709 0.02 . 172 16 16 TYR HB3 H 3.032 0.02 . 173 16 16 TYR HD1 H 6.800 0.02 . 174 16 16 TYR HD2 H 6.800 0.02 . 175 16 16 TYR HE1 H 6.558 0.02 . 176 16 16 TYR HE2 H 6.558 0.02 . 177 16 16 TYR CA C 61.265 0.5 . 178 16 16 TYR CB C 38.495 0.5 . 179 16 16 TYR CD1 C 132.121 0.5 . 180 16 16 TYR CE1 C 117.294 0.5 . 181 16 16 TYR N N 119.757 0.5 . 182 17 17 LEU H H 8.578 0.02 . 183 17 17 LEU HA H 3.375 0.02 . 184 17 17 LEU HB2 H 1.301 0.02 . 185 17 17 LEU HB3 H 1.703 0.02 . 186 17 17 LEU HG H 1.699 0.02 . 187 17 17 LEU HD1 H 0.921 0.02 . 188 17 17 LEU HD2 H 0.630 0.02 . 189 17 17 LEU CA C 59.627 0.5 . 190 17 17 LEU CB C 39.949 0.5 . 191 17 17 LEU CG C 29.734 0.5 . 192 17 17 LEU CD1 C 22.863 0.5 . 193 17 17 LEU CD2 C 24.124 0.5 . 194 17 17 LEU N N 118.494 0.5 . 195 18 18 ARG H H 8.044 0.02 . 196 18 18 ARG HA H 3.858 0.02 . 197 18 18 ARG HB2 H 1.890 0.02 . 198 18 18 ARG HB3 H 1.890 0.02 . 199 18 18 ARG HG2 H 1.700 0.02 . 200 18 18 ARG HG3 H 1.615 0.02 . 201 18 18 ARG HD2 H 3.204 0.02 . 202 18 18 ARG HD3 H 3.125 0.02 . 203 18 18 ARG HE H 7.604 0.02 . 204 18 18 ARG CA C 60.233 0.5 . 205 18 18 ARG CB C 29.993 0.5 . 206 18 18 ARG CG C 28.432 0.5 . 207 18 18 ARG CD C 43.094 0.5 . 208 18 18 ARG N N 115.962 0.5 . 209 18 18 ARG NE N 84.061 0.5 . 210 19 19 GLU H H 8.268 0.02 . 211 19 19 GLU HA H 4.153 0.02 . 212 19 19 GLU HB2 H 2.126 0.02 . 213 19 19 GLU HB3 H 1.994 0.02 . 214 19 19 GLU HG2 H 2.379 0.02 . 215 19 19 GLU HG3 H 2.244 0.02 . 216 19 19 GLU CA C 58.857 0.5 . 217 19 19 GLU CB C 29.661 0.5 . 218 19 19 GLU CG C 36.004 0.5 . 219 19 19 GLU N N 120.998 0.5 . 220 20 20 GLN H H 8.193 0.02 . 221 20 20 GLN HA H 3.715 0.02 . 222 20 20 GLN HB2 H 1.814 0.02 . 223 20 20 GLN HB3 H 1.843 0.02 . 224 20 20 GLN HG2 H 1.591 0.02 . 225 20 20 GLN HG3 H 1.121 0.02 . 226 20 20 GLN HE21 H 7.070 0.02 . 227 20 20 GLN HE22 H 7.471 0.02 . 228 20 20 GLN CA C 58.008 0.5 . 229 20 20 GLN CB C 28.666 0.5 . 230 20 20 GLN CG C 35.041 0.5 . 231 20 20 GLN N N 119.903 0.5 . 232 20 20 GLN NE2 N 116.984 0.5 . 233 21 21 ALA H H 7.883 0.02 . 234 21 21 ALA HA H 3.985 0.02 . 235 21 21 ALA HB H 1.311 0.02 . 236 21 21 ALA CA C 54.397 0.5 . 237 21 21 ALA CB C 20.022 0.5 . 238 21 21 ALA N N 117.771 0.5 . 239 22 22 THR H H 8.024 0.02 . 240 22 22 THR HA H 4.279 0.02 . 241 22 22 THR HB H 4.301 0.02 . 242 22 22 THR HG2 H 1.231 0.02 . 243 22 22 THR CA C 62.357 0.5 . 244 22 22 THR CB C 71.071 0.5 . 245 22 22 THR CG2 C 20.841 0.5 . 246 22 22 THR N N 103.721 0.5 . 247 23 23 GLY H H 8.155 0.02 . 248 23 23 GLY HA2 H 3.740 0.02 . 249 23 23 GLY HA3 H 4.124 0.02 . 250 23 23 GLY CA C 45.574 0.5 . 251 23 23 GLY N N 111.610 0.5 . 252 24 24 ALA H H 7.763 0.02 . 253 24 24 ALA HA H 4.526 0.02 . 254 24 24 ALA HB H 1.210 0.02 . 255 24 24 ALA CA C 50.763 0.5 . 256 24 24 ALA CB C 20.186 0.5 . 257 24 24 ALA N N 123.004 0.5 . 258 25 25 LYS H H 8.349 0.02 . 259 25 25 LYS HA H 4.181 0.02 . 260 25 25 LYS HB2 H 1.604 0.02 . 261 25 25 LYS HB3 H 1.604 0.02 . 262 25 25 LYS HG2 H 1.387 0.02 . 263 25 25 LYS HG3 H 1.270 0.02 . 264 25 25 LYS HD2 H 1.568 0.02 . 265 25 25 LYS HD3 H 1.568 0.02 . 266 25 25 LYS HE2 H 2.871 0.02 . 267 25 25 LYS HE3 H 2.871 0.02 . 268 25 25 LYS CA C 55.729 0.5 . 269 25 25 LYS CB C 33.175 0.5 . 270 25 25 LYS CG C 24.743 0.5 . 271 25 25 LYS CD C 29.235 0.5 . 272 25 25 LYS CE C 41.800 0.5 . 273 25 25 LYS N N 121.392 0.5 . 274 26 26 ASP H H 8.803 0.02 . 275 26 26 ASP HA H 4.618 0.02 . 276 26 26 ASP HB2 H 2.580 0.02 . 277 26 26 ASP HB3 H 2.734 0.02 . 278 26 26 ASP CA C 53.735 0.5 . 279 26 26 ASP CB C 41.402 0.5 . 280 26 26 ASP N N 124.433 0.5 . 281 27 27 THR H H 8.363 0.02 . 282 27 27 THR HA H 4.249 0.02 . 283 27 27 THR HB H 4.425 0.02 . 284 27 27 THR HG2 H 1.142 0.02 . 285 27 27 THR CA C 61.268 0.5 . 286 27 27 THR CB C 68.993 0.5 . 287 27 27 THR CG2 C 21.000 0.5 . 288 27 27 THR N N 116.332 0.5 . 289 28 28 LYS H H 8.346 0.02 . 290 28 28 LYS HA H 4.437 0.02 . 291 28 28 LYS HB2 H 1.716 0.02 . 292 28 28 LYS HB3 H 1.821 0.02 . 293 28 28 LYS HG2 H 1.524 0.02 . 294 28 28 LYS HG3 H 1.479 0.02 . 295 28 28 LYS HD2 H 1.708 0.02 . 296 28 28 LYS HD3 H 1.679 0.02 . 297 28 28 LYS HE2 H 2.962 0.02 . 298 28 28 LYS HE3 H 2.962 0.02 . 299 28 28 LYS CA C 55.188 0.5 . 300 28 28 LYS CB C 31.409 0.5 . 301 28 28 LYS CG C 24.581 0.5 . 302 28 28 LYS CD C 28.900 0.5 . 303 28 28 LYS CE C 41.714 0.5 . 304 28 28 LYS N N 125.551 0.5 . 305 29 29 PRO HA H 4.392 0.02 . 306 29 29 PRO HB2 H 1.866 0.02 . 307 29 29 PRO HB3 H 2.314 0.02 . 308 29 29 PRO HG2 H 2.002 0.02 . 309 29 29 PRO HG3 H 2.002 0.02 . 310 29 29 PRO HD2 H 3.872 0.02 . 311 29 29 PRO HD3 H 3.579 0.02 . 312 29 29 PRO CA C 63.164 0.5 . 313 29 29 PRO CB C 31.904 0.5 . 314 29 29 PRO CG C 27.300 0.5 . 315 29 29 PRO CD C 50.542 0.5 . 316 30 30 MET H H 8.585 0.02 . 317 30 30 MET HA H 4.381 0.02 . 318 30 30 MET HB2 H 1.856 0.02 . 319 30 30 MET HB3 H 2.072 0.02 . 320 30 30 MET HG2 H 2.493 0.02 . 321 30 30 MET HG3 H 2.402 0.02 . 322 30 30 MET HE H 1.851 0.02 . 323 30 30 MET CA C 55.229 0.5 . 324 30 30 MET CB C 33.819 0.5 . 325 30 30 MET CG C 32.767 0.5 . 326 30 30 MET CE C 17.543 0.5 . 327 30 30 MET N N 121.136 0.5 . 328 31 31 GLY H H 8.930 0.02 . 329 31 31 GLY HA2 H 4.005 0.02 . 330 31 31 GLY HA3 H 3.861 0.02 . 331 31 31 GLY CA C 44.983 0.5 . 332 31 31 GLY N N 109.849 0.5 . 333 32 32 ARG H H 8.447 0.02 . 334 32 32 ARG HA H 4.239 0.02 . 335 32 32 ARG HB2 H 1.664 0.02 . 336 32 32 ARG HB3 H 1.664 0.02 . 337 32 32 ARG HG2 H 1.853 0.02 . 338 32 32 ARG HG3 H 1.853 0.02 . 339 32 32 ARG HD2 H 3.191 0.02 . 340 32 32 ARG HD3 H 3.191 0.02 . 341 32 32 ARG CA C 56.755 0.5 . 342 32 32 ARG CB C 30.110 0.5 . 343 32 32 ARG CG C 26.547 0.5 . 344 32 32 ARG CD C 43.017 0.5 . 345 32 32 ARG N N 121.001 0.5 . 346 33 33 SER H H 8.667 0.02 . 347 33 33 SER HA H 4.386 0.02 . 348 33 33 SER HB2 H 4.008 0.02 . 349 33 33 SER HB3 H 3.941 0.02 . 350 33 33 SER CA C 58.502 0.5 . 351 33 33 SER CB C 62.609 0.5 . 352 33 33 SER N N 119.991 0.5 . 353 34 34 GLY H H 8.216 0.02 . 354 34 34 GLY HA2 H 3.992 0.02 . 355 34 34 GLY HA3 H 3.848 0.02 . 356 34 34 GLY CA C 46.637 0.5 . 357 34 34 GLY N N 108.582 0.5 . 358 35 35 ALA H H 8.506 0.02 . 359 35 35 ALA HA H 4.193 0.02 . 360 35 35 ALA HB H 1.487 0.02 . 361 35 35 ALA CA C 54.770 0.5 . 362 35 35 ALA CB C 18.437 0.5 . 363 35 35 ALA N N 123.445 0.5 . 364 36 36 THR H H 8.262 0.02 . 365 36 36 THR HA H 3.919 0.02 . 366 36 36 THR HB H 4.092 0.02 . 367 36 36 THR HG2 H 1.205 0.02 . 368 36 36 THR CA C 67.249 0.5 . 369 36 36 THR CB C 68.225 0.5 . 370 36 36 THR CG2 C 21.598 0.5 . 371 36 36 THR N N 115.716 0.5 . 372 37 37 SER H H 8.389 0.02 . 373 37 37 SER HA H 3.869 0.02 . 374 37 37 SER HB2 H 3.856 0.02 . 375 37 37 SER HB3 H 3.623 0.02 . 376 37 37 SER CA C 62.333 0.5 . 377 37 37 SER CB C 62.333 0.5 . 378 37 37 SER N N 117.911 0.5 . 379 38 38 ARG H H 8.278 0.02 . 380 38 38 ARG HA H 3.901 0.02 . 381 38 38 ARG HB2 H 1.916 0.02 . 382 38 38 ARG HB3 H 1.916 0.02 . 383 38 38 ARG HG2 H 1.714 0.02 . 384 38 38 ARG HG3 H 1.542 0.02 . 385 38 38 ARG HD2 H 3.201 0.02 . 386 38 38 ARG HD3 H 3.201 0.02 . 387 38 38 ARG CA C 59.923 0.5 . 388 38 38 ARG CB C 29.759 0.5 . 389 38 38 ARG CG C 27.463 0.5 . 390 38 38 ARG CD C 43.125 0.5 . 391 38 38 ARG N N 120.924 0.5 . 392 39 39 LYS H H 7.930 0.02 . 393 39 39 LYS HA H 4.151 0.02 . 394 39 39 LYS HB2 H 2.025 0.02 . 395 39 39 LYS HB3 H 1.923 0.02 . 396 39 39 LYS HG2 H 1.506 0.02 . 397 39 39 LYS HG3 H 1.506 0.02 . 398 39 39 LYS HD2 H 1.699 0.02 . 399 39 39 LYS HD3 H 1.699 0.02 . 400 39 39 LYS HE2 H 2.944 0.02 . 401 39 39 LYS HE3 H 2.944 0.02 . 402 39 39 LYS CA C 59.086 0.5 . 403 39 39 LYS CB C 32.807 0.5 . 404 39 39 LYS CG C 25.696 0.5 . 405 39 39 LYS CD C 29.247 0.5 . 406 39 39 LYS CE C 41.800 0.5 . 407 39 39 LYS N N 119.172 0.5 . 408 40 40 ALA H H 9.192 0.02 . 409 40 40 ALA HA H 4.175 0.02 . 410 40 40 ALA HB H 1.497 0.02 . 411 40 40 ALA CA C 55.633 0.5 . 412 40 40 ALA CB C 18.675 0.5 . 413 40 40 ALA N N 125.586 0.5 . 414 41 41 LEU H H 8.209 0.02 . 415 41 41 LEU HA H 3.930 0.02 . 416 41 41 LEU HB2 H 1.913 0.02 . 417 41 41 LEU HB3 H 1.471 0.02 . 418 41 41 LEU HG H 1.527 0.02 . 419 41 41 LEU HD1 H 0.963 0.02 . 420 41 41 LEU HD2 H 0.953 0.02 . 421 41 41 LEU CA C 58.169 0.5 . 422 41 41 LEU CB C 41.683 0.5 . 423 41 41 LEU CG C 27.447 0.5 . 424 41 41 LEU CD1 C 23.402 0.5 . 425 41 41 LEU CD2 C 26.484 0.5 . 426 41 41 LEU N N 120.080 0.5 . 427 42 42 GLU H H 8.197 0.02 . 428 42 42 GLU HA H 3.977 0.02 . 429 42 42 GLU HB2 H 2.211 0.02 . 430 42 42 GLU HB3 H 2.048 0.02 . 431 42 42 GLU HG2 H 2.399 0.02 . 432 42 42 GLU HG3 H 2.357 0.02 . 433 42 42 GLU CA C 59.335 0.5 . 434 42 42 GLU CB C 29.176 0.5 . 435 42 42 GLU CG C 35.741 0.5 . 436 42 42 GLU N N 117.875 0.5 . 437 43 43 THR H H 8.183 0.02 . 438 43 43 THR HA H 3.793 0.02 . 439 43 43 THR HB H 4.542 0.02 . 440 43 43 THR HG2 H 0.689 0.02 . 441 43 43 THR CA C 67.517 0.5 . 442 43 43 THR CB C 68.089 0.5 . 443 43 43 THR CG2 C 22.370 0.5 . 444 43 43 THR N N 116.912 0.5 . 445 44 44 LEU H H 8.509 0.02 . 446 44 44 LEU HA H 3.699 0.02 . 447 44 44 LEU HB2 H 0.536 0.02 . 448 44 44 LEU HB3 H 1.502 0.02 . 449 44 44 LEU HG H 1.177 0.02 . 450 44 44 LEU HD1 H 0.416 0.02 . 451 44 44 LEU HD2 H 0.469 0.02 . 452 44 44 LEU CA C 58.261 0.5 . 453 44 44 LEU CB C 40.988 0.5 . 454 44 44 LEU CG C 26.585 0.5 . 455 44 44 LEU CD1 C 23.908 0.5 . 456 44 44 LEU CD2 C 23.872 0.5 . 457 44 44 LEU N N 123.099 0.5 . 458 45 45 ARG H H 8.398 0.02 . 459 45 45 ARG HA H 4.125 0.02 . 460 45 45 ARG HB2 H 1.953 0.02 . 461 45 45 ARG HB3 H 1.953 0.02 . 462 45 45 ARG HG2 H 1.960 0.02 . 463 45 45 ARG HG3 H 1.796 0.02 . 464 45 45 ARG HD2 H 3.110 0.02 . 465 45 45 ARG HD3 H 3.110 0.02 . 466 45 45 ARG HE H 9.799 0.02 . 467 45 45 ARG CA C 59.617 0.5 . 468 45 45 ARG CB C 30.423 0.5 . 469 45 45 ARG CG C 27.979 0.5 . 470 45 45 ARG CD C 43.922 0.5 . 471 45 45 ARG N N 116.885 0.5 . 472 45 45 ARG NE N 87.139 0.5 . 473 46 46 ARG H H 7.421 0.02 . 474 46 46 ARG HA H 4.229 0.02 . 475 46 46 ARG HB2 H 2.001 0.02 . 476 46 46 ARG HB3 H 1.932 0.02 . 477 46 46 ARG HG2 H 1.682 0.02 . 478 46 46 ARG HG3 H 1.616 0.02 . 479 46 46 ARG HD2 H 3.286 0.02 . 480 46 46 ARG HD3 H 3.195 0.02 . 481 46 46 ARG HE H 7.702 0.02 . 482 46 46 ARG CA C 58.427 0.5 . 483 46 46 ARG CB C 30.408 0.5 . 484 46 46 ARG CG C 26.739 0.5 . 485 46 46 ARG CD C 42.910 0.5 . 486 46 46 ARG N N 117.297 0.5 . 487 46 46 ARG NE N 85.083 0.5 . 488 47 47 VAL H H 8.515 0.02 . 489 47 47 VAL HA H 4.094 0.02 . 490 47 47 VAL HB H 1.826 0.02 . 491 47 47 VAL HG1 H 0.568 0.02 . 492 47 47 VAL HG2 H 0.445 0.02 . 493 47 47 VAL CA C 63.242 0.5 . 494 47 47 VAL CB C 32.378 0.5 . 495 47 47 VAL CG1 C 20.921 0.5 . 496 47 47 VAL CG2 C 19.562 0.5 . 497 47 47 VAL N N 114.304 0.5 . 498 48 48 GLY H H 8.890 0.02 . 499 48 48 GLY HA2 H 4.156 0.02 . 500 48 48 GLY HA3 H 3.724 0.02 . 501 48 48 GLY CA C 46.588 0.5 . 502 48 48 GLY N N 110.132 0.5 . 503 49 49 ASP H H 7.392 0.02 . 504 49 49 ASP HA H 4.456 0.02 . 505 49 49 ASP HB2 H 2.662 0.02 . 506 49 49 ASP HB3 H 2.832 0.02 . 507 49 49 ASP CA C 57.787 0.5 . 508 49 49 ASP CB C 40.912 0.5 . 509 49 49 ASP N N 121.292 0.5 . 510 50 50 GLY H H 8.132 0.02 . 511 50 50 GLY HA2 H 3.968 0.02 . 512 50 50 GLY HA3 H 3.829 0.02 . 513 50 50 GLY CA C 46.932 0.5 . 514 50 50 GLY N N 106.682 0.5 . 515 51 51 VAL H H 7.476 0.02 . 516 51 51 VAL HA H 3.944 0.02 . 517 51 51 VAL HB H 2.265 0.02 . 518 51 51 VAL HG1 H 1.014 0.02 . 519 51 51 VAL HG2 H 1.102 0.02 . 520 51 51 VAL CA C 66.355 0.5 . 521 51 51 VAL CB C 31.594 0.5 . 522 51 51 VAL CG1 C 22.739 0.5 . 523 51 51 VAL CG2 C 22.519 0.5 . 524 51 51 VAL N N 121.747 0.5 . 525 52 52 GLN H H 8.439 0.02 . 526 52 52 GLN HA H 3.913 0.02 . 527 52 52 GLN HB2 H 2.456 0.02 . 528 52 52 GLN HB3 H 2.386 0.02 . 529 52 52 GLN HG2 H 2.832 0.02 . 530 52 52 GLN HG3 H 2.447 0.02 . 531 52 52 GLN HE21 H 6.993 0.02 . 532 52 52 GLN HE22 H 6.864 0.02 . 533 52 52 GLN CA C 60.391 0.5 . 534 52 52 GLN CB C 29.682 0.5 . 535 52 52 GLN CG C 36.280 0.5 . 536 52 52 GLN N N 118.494 0.5 . 537 52 52 GLN NE2 N 110.457 0.5 . 538 53 53 ARG H H 7.873 0.02 . 539 53 53 ARG HA H 4.163 0.02 . 540 53 53 ARG HB2 H 1.936 0.02 . 541 53 53 ARG HB3 H 1.936 0.02 . 542 53 53 ARG HG2 H 1.813 0.02 . 543 53 53 ARG HG3 H 1.673 0.02 . 544 53 53 ARG HD2 H 3.242 0.02 . 545 53 53 ARG HD3 H 3.242 0.02 . 546 53 53 ARG CA C 59.086 0.5 . 547 53 53 ARG CB C 30.009 0.5 . 548 53 53 ARG CG C 27.463 0.5 . 549 53 53 ARG CD C 43.071 0.5 . 550 53 53 ARG N N 116.807 0.5 . 551 54 54 ASN H H 8.123 0.02 . 552 54 54 ASN HA H 4.448 0.02 . 553 54 54 ASN HB2 H 2.802 0.02 . 554 54 54 ASN HB3 H 2.556 0.02 . 555 54 54 ASN HD21 H 6.851 0.02 . 556 54 54 ASN HD22 H 7.360 0.02 . 557 54 54 ASN CA C 54.694 0.5 . 558 54 54 ASN CB C 38.302 0.5 . 559 54 54 ASN N N 116.356 0.5 . 560 54 54 ASN ND2 N 111.757 0.5 . 561 55 55 HIS H H 7.558 0.02 . 562 55 55 HIS HA H 4.504 0.02 . 563 55 55 HIS HB2 H 2.174 0.02 . 564 55 55 HIS HB3 H 1.667 0.02 . 565 55 55 HIS HD2 H 7.094 0.02 . 566 55 55 HIS HE1 H 8.070 0.02 . 567 55 55 HIS CA C 55.949 0.5 . 568 55 55 HIS CB C 28.341 0.5 . 569 55 55 HIS CD2 C 121.453 0.5 . 570 55 55 HIS CE1 C 135.848 0.5 . 571 55 55 HIS N N 114.809 0.5 . 572 56 56 GLU H H 7.071 0.02 . 573 56 56 GLU HA H 3.640 0.02 . 574 56 56 GLU HB2 H 2.069 0.02 . 575 56 56 GLU HB3 H 2.395 0.02 . 576 56 56 GLU HG2 H 2.415 0.02 . 577 56 56 GLU HG3 H 2.321 0.02 . 578 56 56 GLU CA C 61.360 0.5 . 579 56 56 GLU CB C 30.006 0.5 . 580 56 56 GLU CG C 36.000 0.5 . 581 56 56 GLU N N 121.943 0.5 . 582 57 57 THR H H 8.324 0.02 . 583 57 57 THR HA H 3.984 0.02 . 584 57 57 THR HB H 4.084 0.02 . 585 57 57 THR HG2 H 1.237 0.02 . 586 57 57 THR CA C 66.247 0.5 . 587 57 57 THR CB C 68.002 0.5 . 588 57 57 THR CG2 C 22.015 0.5 . 589 57 57 THR N N 112.827 0.5 . 590 58 58 ALA H H 7.910 0.02 . 591 58 58 ALA HA H 4.147 0.02 . 592 58 58 ALA HB H 1.417 0.02 . 593 58 58 ALA CA C 54.707 0.5 . 594 58 58 ALA CB C 17.734 0.5 . 595 58 58 ALA N N 126.520 0.5 . 596 59 59 PHE H H 9.017 0.02 . 597 59 59 PHE HA H 4.518 0.02 . 598 59 59 PHE HB2 H 2.115 0.02 . 599 59 59 PHE HB3 H 2.555 0.02 . 600 59 59 PHE HD1 H 6.881 0.02 . 601 59 59 PHE HD2 H 6.881 0.02 . 602 59 59 PHE HE1 H 6.993 0.02 . 603 59 59 PHE HE2 H 6.993 0.02 . 604 59 59 PHE HZ H 7.109 0.02 . 605 59 59 PHE CA C 56.946 0.5 . 606 59 59 PHE CB C 34.583 0.5 . 607 59 59 PHE CD1 C 129.756 0.5 . 608 59 59 PHE CE1 C 130.301 0.5 . 609 59 59 PHE CZ C 128.873 0.5 . 610 59 59 PHE N N 119.326 0.5 . 611 60 60 GLN H H 8.678 0.02 . 612 60 60 GLN HA H 4.232 0.02 . 613 60 60 GLN HB2 H 2.178 0.02 . 614 60 60 GLN HB3 H 2.432 0.02 . 615 60 60 GLN HG2 H 2.737 0.02 . 616 60 60 GLN HG3 H 2.689 0.02 . 617 60 60 GLN HE21 H 7.712 0.02 . 618 60 60 GLN HE22 H 6.901 0.02 . 619 60 60 GLN CA C 59.359 0.5 . 620 60 60 GLN CB C 28.009 0.5 . 621 60 60 GLN CG C 33.502 0.5 . 622 60 60 GLN N N 119.670 0.5 . 623 60 60 GLN NE2 N 110.723 0.5 . 624 61 61 GLY H H 7.975 0.02 . 625 61 61 GLY HA2 H 3.978 0.02 . 626 61 61 GLY HA3 H 3.872 0.02 . 627 61 61 GLY CA C 47.085 0.5 . 628 61 61 GLY N N 106.140 0.5 . 629 62 62 MET H H 8.007 0.02 . 630 62 62 MET HA H 4.080 0.02 . 631 62 62 MET HB2 H 1.898 0.02 . 632 62 62 MET HB3 H 2.192 0.02 . 633 62 62 MET HG2 H 2.570 0.02 . 634 62 62 MET HG3 H 2.350 0.02 . 635 62 62 MET HE H 1.449 0.02 . 636 62 62 MET CA C 58.752 0.5 . 637 62 62 MET CB C 33.824 0.5 . 638 62 62 MET CG C 32.031 0.5 . 639 62 62 MET CE C 15.894 0.5 . 640 62 62 MET N N 120.973 0.5 . 641 63 63 LEU H H 8.394 0.02 . 642 63 63 LEU HA H 4.139 0.02 . 643 63 63 LEU HB2 H 2.039 0.02 . 644 63 63 LEU HB3 H 1.765 0.02 . 645 63 63 LEU HG H 1.603 0.02 . 646 63 63 LEU HD1 H 0.757 0.02 . 647 63 63 LEU HD2 H 0.586 0.02 . 648 63 63 LEU CA C 57.645 0.5 . 649 63 63 LEU CB C 42.173 0.5 . 650 63 63 LEU CG C 27.000 0.5 . 651 63 63 LEU CD1 C 24.371 0.5 . 652 63 63 LEU CD2 C 24.701 0.5 . 653 63 63 LEU N N 119.043 0.5 . 654 64 64 ARG H H 7.912 0.02 . 655 64 64 ARG HA H 4.090 0.02 . 656 64 64 ARG HB2 H 1.951 0.02 . 657 64 64 ARG HB3 H 1.951 0.02 . 658 64 64 ARG HG2 H 1.826 0.02 . 659 64 64 ARG HG3 H 1.705 0.02 . 660 64 64 ARG HD2 H 3.237 0.02 . 661 64 64 ARG HD3 H 3.237 0.02 . 662 64 64 ARG CA C 58.551 0.5 . 663 64 64 ARG CB C 29.772 0.5 . 664 64 64 ARG CG C 27.409 0.5 . 665 64 64 ARG CD C 43.071 0.5 . 666 64 64 ARG N N 117.294 0.5 . 667 65 65 LYS H H 7.506 0.02 . 668 65 65 LYS HA H 4.165 0.02 . 669 65 65 LYS HB2 H 1.859 0.02 . 670 65 65 LYS HB3 H 1.958 0.02 . 671 65 65 LYS HG2 H 1.533 0.02 . 672 65 65 LYS HG3 H 1.427 0.02 . 673 65 65 LYS HD2 H 1.658 0.02 . 674 65 65 LYS HD3 H 1.658 0.02 . 675 65 65 LYS HE2 H 2.946 0.02 . 676 65 65 LYS HE3 H 2.946 0.02 . 677 65 65 LYS CA C 57.175 0.5 . 678 65 65 LYS CB C 32.299 0.5 . 679 65 65 LYS CG C 24.851 0.5 . 680 65 65 LYS CD C 28.900 0.5 . 681 65 65 LYS CE C 41.800 0.5 . 682 65 65 LYS N N 116.840 0.5 . 683 66 66 LEU H H 7.736 0.02 . 684 66 66 LEU HA H 4.232 0.02 . 685 66 66 LEU HB2 H 1.469 0.02 . 686 66 66 LEU HB3 H 1.798 0.02 . 687 66 66 LEU HG H 1.838 0.02 . 688 66 66 LEU HD1 H 0.916 0.02 . 689 66 66 LEU HD2 H 0.859 0.02 . 690 66 66 LEU CA C 55.442 0.5 . 691 66 66 LEU CB C 43.042 0.5 . 692 66 66 LEU CG C 26.477 0.5 . 693 66 66 LEU CD1 C 25.675 0.5 . 694 66 66 LEU CD2 C 23.147 0.5 . 695 66 66 LEU N N 119.257 0.5 . 696 67 67 ASP H H 8.068 0.02 . 697 67 67 ASP HA H 4.457 0.02 . 698 67 67 ASP HB2 H 2.890 0.02 . 699 67 67 ASP HB3 H 2.318 0.02 . 700 67 67 ASP CA C 53.850 0.5 . 701 67 67 ASP CB C 40.195 0.5 . 702 67 67 ASP N N 119.743 0.5 . 703 68 68 ILE H H 8.275 0.02 . 704 68 68 ILE HA H 3.870 0.02 . 705 68 68 ILE HB H 1.785 0.02 . 706 68 68 ILE HG12 H 1.499 0.02 . 707 68 68 ILE HG13 H 1.012 0.02 . 708 68 68 ILE HG2 H 0.795 0.02 . 709 68 68 ILE HD1 H 0.793 0.02 . 710 68 68 ILE CA C 61.524 0.5 . 711 68 68 ILE CB C 37.986 0.5 . 712 68 68 ILE CG1 C 27.389 0.5 . 713 68 68 ILE CG2 C 17.628 0.5 . 714 68 68 ILE CD1 C 13.551 0.5 . 715 68 68 ILE N N 120.055 0.5 . 716 69 69 LYS H H 9.722 0.02 . 717 69 69 LYS HA H 4.481 0.02 . 718 69 69 LYS HB2 H 1.825 0.02 . 719 69 69 LYS HB3 H 1.787 0.02 . 720 69 69 LYS HG2 H 1.391 0.02 . 721 69 69 LYS HG3 H 1.391 0.02 . 722 69 69 LYS HD2 H 1.712 0.02 . 723 69 69 LYS HD3 H 1.639 0.02 . 724 69 69 LYS HE2 H 3.003 0.02 . 725 69 69 LYS HE3 H 3.003 0.02 . 726 69 69 LYS CA C 56.304 0.5 . 727 69 69 LYS CB C 34.136 0.5 . 728 69 69 LYS CG C 23.827 0.5 . 729 69 69 LYS CD C 28.427 0.5 . 730 69 69 LYS CE C 41.424 0.5 . 731 69 69 LYS N N 126.186 0.5 . 732 70 70 ASN H H 7.959 0.02 . 733 70 70 ASN HA H 4.700 0.02 . 734 70 70 ASN HB2 H 2.995 0.02 . 735 70 70 ASN HB3 H 2.995 0.02 . 736 70 70 ASN HD21 H 6.937 0.02 . 737 70 70 ASN HD22 H 7.529 0.02 . 738 70 70 ASN CA C 51.977 0.5 . 739 70 70 ASN CB C 39.474 0.5 . 740 70 70 ASN N N 115.056 0.5 . 741 70 70 ASN ND2 N 113.297 0.5 . 742 71 71 GLU H H 8.831 0.02 . 743 71 71 GLU HA H 3.967 0.02 . 744 71 71 GLU HB2 H 2.034 0.02 . 745 71 71 GLU HB3 H 2.034 0.02 . 746 71 71 GLU HG2 H 2.224 0.02 . 747 71 71 GLU HG3 H 2.224 0.02 . 748 71 71 GLU CA C 59.354 0.5 . 749 71 71 GLU CB C 29.520 0.5 . 750 71 71 GLU CG C 36.226 0.5 . 751 71 71 GLU N N 118.214 0.5 . 752 72 72 ASP H H 8.167 0.02 . 753 72 72 ASP HA H 4.422 0.02 . 754 72 72 ASP HB2 H 2.728 0.02 . 755 72 72 ASP HB3 H 2.650 0.02 . 756 72 72 ASP CA C 57.036 0.5 . 757 72 72 ASP CB C 39.945 0.5 . 758 72 72 ASP N N 120.319 0.5 . 759 73 73 ASP H H 8.153 0.02 . 760 73 73 ASP HA H 4.521 0.02 . 761 73 73 ASP HB2 H 2.881 0.02 . 762 73 73 ASP HB3 H 2.961 0.02 . 763 73 73 ASP CA C 56.337 0.5 . 764 73 73 ASP CB C 41.927 0.5 . 765 73 73 ASP N N 119.793 0.5 . 766 74 74 VAL H H 7.629 0.02 . 767 74 74 VAL HA H 3.714 0.02 . 768 74 74 VAL HB H 2.325 0.02 . 769 74 74 VAL HG1 H 0.937 0.02 . 770 74 74 VAL HG2 H 1.036 0.02 . 771 74 74 VAL CA C 65.498 0.5 . 772 74 74 VAL CB C 31.077 0.5 . 773 74 74 VAL CG1 C 21.751 0.5 . 774 74 74 VAL CG2 C 22.466 0.5 . 775 74 74 VAL N N 117.572 0.5 . 776 75 75 LYS H H 7.961 0.02 . 777 75 75 LYS HA H 4.154 0.02 . 778 75 75 LYS HB2 H 1.970 0.02 . 779 75 75 LYS HB3 H 1.970 0.02 . 780 75 75 LYS HG2 H 1.644 0.02 . 781 75 75 LYS HG3 H 1.486 0.02 . 782 75 75 LYS HD2 H 1.721 0.02 . 783 75 75 LYS HD3 H 1.721 0.02 . 784 75 75 LYS HE2 H 2.957 0.02 . 785 75 75 LYS HE3 H 2.957 0.02 . 786 75 75 LYS CA C 59.034 0.5 . 787 75 75 LYS CB C 31.909 0.5 . 788 75 75 LYS CG C 25.605 0.5 . 789 75 75 LYS CD C 29.127 0.5 . 790 75 75 LYS CE C 41.800 0.5 . 791 75 75 LYS N N 119.403 0.5 . 792 76 76 SER H H 7.919 0.02 . 793 76 76 SER HA H 4.453 0.02 . 794 76 76 SER HB2 H 4.084 0.02 . 795 76 76 SER HB3 H 4.023 0.02 . 796 76 76 SER CA C 60.061 0.5 . 797 76 76 SER CB C 63.023 0.5 . 798 76 76 SER N N 114.355 0.5 . 799 77 77 LEU H H 7.883 0.02 . 800 77 77 LEU HA H 4.230 0.02 . 801 77 77 LEU HB2 H 1.708 0.02 . 802 77 77 LEU HB3 H 1.949 0.02 . 803 77 77 LEU HG H 1.944 0.02 . 804 77 77 LEU HD1 H 0.953 0.02 . 805 77 77 LEU HD2 H 0.908 0.02 . 806 77 77 LEU CA C 56.764 0.5 . 807 77 77 LEU CB C 41.695 0.5 . 808 77 77 LEU CG C 26.608 0.5 . 809 77 77 LEU CD1 C 25.426 0.5 . 810 77 77 LEU CD2 C 24.413 0.5 . 811 77 77 LEU N N 121.954 0.5 . 812 78 78 SER H H 8.185 0.02 . 813 78 78 SER HA H 3.962 0.02 . 814 78 78 SER HB2 H 3.942 0.02 . 815 78 78 SER HB3 H 3.942 0.02 . 816 78 78 SER CA C 62.337 0.5 . 817 78 78 SER CB C 62.218 0.5 . 818 78 78 SER N N 115.268 0.5 . 819 79 79 ARG H H 7.684 0.02 . 820 79 79 ARG HA H 4.090 0.02 . 821 79 79 ARG HB2 H 1.968 0.02 . 822 79 79 ARG HB3 H 1.926 0.02 . 823 79 79 ARG HG2 H 1.745 0.02 . 824 79 79 ARG HG3 H 1.667 0.02 . 825 79 79 ARG HD2 H 3.235 0.02 . 826 79 79 ARG HD3 H 3.235 0.02 . 827 79 79 ARG HE H 7.190 0.02 . 828 79 79 ARG CA C 58.849 0.5 . 829 79 79 ARG CB C 29.930 0.5 . 830 79 79 ARG CG C 27.409 0.5 . 831 79 79 ARG CD C 43.179 0.5 . 832 79 79 ARG N N 119.021 0.5 . 833 79 79 ARG NE N 84.566 0.5 . 834 80 80 VAL H H 7.479 0.02 . 835 80 80 VAL HA H 3.953 0.02 . 836 80 80 VAL HB H 2.194 0.02 . 837 80 80 VAL HG1 H 0.882 0.02 . 838 80 80 VAL HG2 H 1.013 0.02 . 839 80 80 VAL CA C 64.228 0.5 . 840 80 80 VAL CB C 32.210 0.5 . 841 80 80 VAL CG1 C 21.000 0.5 . 842 80 80 VAL CG2 C 21.621 0.5 . 843 80 80 VAL N N 116.979 0.5 . 844 81 81 MET H H 8.104 0.02 . 845 81 81 MET HA H 4.053 0.02 . 846 81 81 MET HB2 H 1.973 0.02 . 847 81 81 MET HB3 H 2.198 0.02 . 848 81 81 MET HG2 H 2.408 0.02 . 849 81 81 MET HG3 H 2.702 0.02 . 850 81 81 MET HE H 1.855 0.02 . 851 81 81 MET CA C 58.322 0.5 . 852 81 81 MET CB C 32.555 0.5 . 853 81 81 MET CG C 32.704 0.5 . 854 81 81 MET CE C 17.192 0.5 . 855 81 81 MET N N 117.822 0.5 . 856 82 82 ILE H H 7.789 0.02 . 857 82 82 ILE HA H 3.815 0.02 . 858 82 82 ILE HB H 1.869 0.02 . 859 82 82 ILE HG12 H 1.532 0.02 . 860 82 82 ILE HG13 H 1.183 0.02 . 861 82 82 ILE HG2 H 0.814 0.02 . 862 82 82 ILE HD1 H 0.820 0.02 . 863 82 82 ILE CA C 63.653 0.5 . 864 82 82 ILE CB C 37.879 0.5 . 865 82 82 ILE CG1 C 28.938 0.5 . 866 82 82 ILE CG2 C 17.212 0.5 . 867 82 82 ILE CD1 C 13.447 0.5 . 868 82 82 ILE N N 116.348 0.5 . 869 83 83 HIS H H 7.543 0.02 . 870 83 83 HIS HA H 4.409 0.02 . 871 83 83 HIS HB2 H 3.238 0.02 . 872 83 83 HIS HB3 H 3.171 0.02 . 873 83 83 HIS HD2 H 7.012 0.02 . 874 83 83 HIS CA C 58.245 0.5 . 875 83 83 HIS CB C 29.735 0.5 . 876 83 83 HIS CD2 C 120.206 0.5 . 877 83 83 HIS CE1 C 136.025 0.5 . 878 83 83 HIS N N 118.994 0.5 . 879 84 84 VAL H H 7.713 0.02 . 880 84 84 VAL HA H 3.631 0.02 . 881 84 84 VAL HB H 1.667 0.02 . 882 84 84 VAL HG1 H 0.293 0.02 . 883 84 84 VAL HG2 H 0.678 0.02 . 884 84 84 VAL CA C 64.628 0.5 . 885 84 84 VAL CB C 31.904 0.5 . 886 84 84 VAL CG1 C 20.722 0.5 . 887 84 84 VAL CG2 C 21.597 0.5 . 888 84 84 VAL N N 117.112 0.5 . 889 85 85 PHE H H 7.743 0.02 . 890 85 85 PHE HA H 4.733 0.02 . 891 85 85 PHE HB2 H 3.233 0.02 . 892 85 85 PHE HB3 H 2.867 0.02 . 893 85 85 PHE HD1 H 7.255 0.02 . 894 85 85 PHE HD2 H 7.255 0.02 . 895 85 85 PHE HE1 H 6.878 0.02 . 896 85 85 PHE HE2 H 6.878 0.02 . 897 85 85 PHE HZ H 6.688 0.02 . 898 85 85 PHE CA C 57.326 0.5 . 899 85 85 PHE CB C 39.507 0.5 . 900 85 85 PHE CD1 C 131.733 0.5 . 901 85 85 PHE CE1 C 130.384 0.5 . 902 85 85 PHE CZ C 128.420 0.5 . 903 85 85 PHE N N 115.531 0.5 . 904 86 86 SER H H 7.634 0.02 . 905 86 86 SER HA H 4.275 0.02 . 906 86 86 SER HB2 H 3.902 0.02 . 907 86 86 SER HB3 H 3.842 0.02 . 908 86 86 SER CA C 59.832 0.5 . 909 86 86 SER CB C 63.482 0.5 . 910 86 86 SER N N 114.812 0.5 . 911 87 87 ASP H H 8.043 0.02 . 912 87 87 ASP HA H 4.491 0.02 . 913 87 87 ASP HB2 H 2.617 0.02 . 914 87 87 ASP HB3 H 2.794 0.02 . 915 87 87 ASP CA C 54.032 0.5 . 916 87 87 ASP CB C 40.411 0.5 . 917 87 87 ASP N N 120.986 0.5 . 918 88 88 GLY H H 8.163 0.02 . 919 88 88 GLY HA2 H 4.035 0.02 . 920 88 88 GLY HA3 H 3.736 0.02 . 921 88 88 GLY CA C 44.981 0.5 . 922 88 88 GLY N N 108.171 0.5 . 923 89 89 VAL H H 7.886 0.02 . 924 89 89 VAL HA H 3.879 0.02 . 925 89 89 VAL HB H 1.955 0.02 . 926 89 89 VAL HG1 H 0.780 0.02 . 927 89 89 VAL HG2 H 0.825 0.02 . 928 89 89 VAL CA C 62.471 0.5 . 929 89 89 VAL CB C 32.418 0.5 . 930 89 89 VAL CG1 C 20.747 0.5 . 931 89 89 VAL CG2 C 21.000 0.5 . 932 89 89 VAL N N 121.716 0.5 . 933 90 90 THR H H 8.201 0.02 . 934 90 90 THR HA H 3.657 0.02 . 935 90 90 THR HB H 2.660 0.02 . 936 90 90 THR HG2 H -0.488 0.02 . 937 90 90 THR CA C 62.473 0.5 . 938 90 90 THR CB C 68.528 0.5 . 939 90 90 THR CG2 C 20.546 0.5 . 940 90 90 THR N N 121.669 0.5 . 941 91 91 ASN H H 8.826 0.02 . 942 91 91 ASN HA H 4.162 0.02 . 943 91 91 ASN HB2 H 3.031 0.02 . 944 91 91 ASN HB3 H 2.982 0.02 . 945 91 91 ASN HD21 H 7.511 0.02 . 946 91 91 ASN HD22 H 6.839 0.02 . 947 91 91 ASN CA C 51.748 0.5 . 948 91 91 ASN CB C 39.645 0.5 . 949 91 91 ASN ND2 N 114.809 0.5 . 950 92 92 TRP H H 8.942 0.02 . 951 92 92 TRP HA H 4.739 0.02 . 952 92 92 TRP HB2 H 2.405 0.02 . 953 92 92 TRP HB3 H 3.438 0.02 . 954 92 92 TRP HD1 H 6.170 0.02 . 955 92 92 TRP HE1 H 10.256 0.02 . 956 92 92 TRP HE3 H 7.610 0.02 . 957 92 92 TRP HZ2 H 7.218 0.02 . 958 92 92 TRP HZ3 H 6.209 0.02 . 959 92 92 TRP HH2 H 6.275 0.02 . 960 92 92 TRP CA C 60.233 0.5 . 961 92 92 TRP CB C 30.167 0.5 . 962 92 92 TRP CD1 C 128.513 0.5 . 963 92 92 TRP CE3 C 120.724 0.5 . 964 92 92 TRP CZ2 C 115.479 0.5 . 965 92 92 TRP CZ3 C 120.802 0.5 . 966 92 92 TRP CH2 C 124.861 0.5 . 967 92 92 TRP N N 118.437 0.5 . 968 92 92 TRP NE1 N 129.115 0.5 . 969 93 93 GLY H H 8.697 0.02 . 970 93 93 GLY HA2 H 4.147 0.02 . 971 93 93 GLY HA3 H 4.077 0.02 . 972 93 93 GLY CA C 47.544 0.5 . 973 93 93 GLY N N 108.154 0.5 . 974 94 94 ARG H H 8.353 0.02 . 975 94 94 ARG HA H 4.072 0.02 . 976 94 94 ARG HB2 H 1.770 0.02 . 977 94 94 ARG HB3 H 1.710 0.02 . 978 94 94 ARG HG2 H 1.822 0.02 . 979 94 94 ARG HG3 H 1.650 0.02 . 980 94 94 ARG HD2 H 3.064 0.02 . 981 94 94 ARG HD3 H 3.032 0.02 . 982 94 94 ARG CA C 58.556 0.5 . 983 94 94 ARG CB C 30.201 0.5 . 984 94 94 ARG CG C 27.045 0.5 . 985 94 94 ARG CD C 42.452 0.5 . 986 94 94 ARG N N 122.547 0.5 . 987 95 95 ILE H H 7.545 0.02 . 988 95 95 ILE HA H 3.708 0.02 . 989 95 95 ILE HB H 2.461 0.02 . 990 95 95 ILE HG12 H 1.575 0.02 . 991 95 95 ILE HG13 H 1.036 0.02 . 992 95 95 ILE HG2 H 1.065 0.02 . 993 95 95 ILE HD1 H 0.332 0.02 . 994 95 95 ILE CA C 65.511 0.5 . 995 95 95 ILE CB C 37.486 0.5 . 996 95 95 ILE CG1 C 29.671 0.5 . 997 95 95 ILE CG2 C 16.750 0.5 . 998 95 95 ILE CD1 C 13.481 0.5 . 999 95 95 ILE N N 120.130 0.5 . 1000 96 96 VAL H H 8.990 0.02 . 1001 96 96 VAL HA H 3.723 0.02 . 1002 96 96 VAL HB H 2.499 0.02 . 1003 96 96 VAL HG1 H 1.008 0.02 . 1004 96 96 VAL HG2 H 1.319 0.02 . 1005 96 96 VAL CA C 67.249 0.5 . 1006 96 96 VAL CB C 31.001 0.5 . 1007 96 96 VAL CG1 C 22.039 0.5 . 1008 96 96 VAL CG2 C 24.678 0.5 . 1009 96 96 VAL N N 119.403 0.5 . 1010 97 97 THR H H 8.605 0.02 . 1011 97 97 THR HA H 3.784 0.02 . 1012 97 97 THR HB H 4.341 0.02 . 1013 97 97 THR HG2 H 0.902 0.02 . 1014 97 97 THR CA C 68.159 0.5 . 1015 97 97 THR CB C 67.212 0.5 . 1016 97 97 THR CG2 C 21.000 0.5 . 1017 97 97 THR N N 122.016 0.5 . 1018 98 98 LEU H H 7.769 0.02 . 1019 98 98 LEU HA H 3.805 0.02 . 1020 98 98 LEU HB2 H 1.430 0.02 . 1021 98 98 LEU HB3 H 2.190 0.02 . 1022 98 98 LEU HG H 1.523 0.02 . 1023 98 98 LEU HD1 H 0.835 0.02 . 1024 98 98 LEU HD2 H 0.776 0.02 . 1025 98 98 LEU CA C 58.818 0.5 . 1026 98 98 LEU CB C 41.158 0.5 . 1027 98 98 LEU CG C 27.285 0.5 . 1028 98 98 LEU CD1 C 23.294 0.5 . 1029 98 98 LEU CD2 C 25.705 0.5 . 1030 98 98 LEU N N 122.476 0.5 . 1031 99 99 ILE H H 8.175 0.02 . 1032 99 99 ILE HA H 3.509 0.02 . 1033 99 99 ILE HB H 1.791 0.02 . 1034 99 99 ILE HG12 H 2.058 0.02 . 1035 99 99 ILE HG13 H 0.829 0.02 . 1036 99 99 ILE HG2 H 1.047 0.02 . 1037 99 99 ILE HD1 H 0.893 0.02 . 1038 99 99 ILE CA C 66.261 0.5 . 1039 99 99 ILE CB C 38.350 0.5 . 1040 99 99 ILE CG1 C 29.631 0.5 . 1041 99 99 ILE CG2 C 18.564 0.5 . 1042 99 99 ILE CD1 C 14.132 0.5 . 1043 99 99 ILE N N 117.997 0.5 . 1044 100 100 SER H H 8.989 0.02 . 1045 100 100 SER HA H 4.447 0.02 . 1046 100 100 SER HB2 H 4.087 0.02 . 1047 100 100 SER HB3 H 3.957 0.02 . 1048 100 100 SER HG H 4.390 0.02 . 1049 100 100 SER CA C 63.290 0.5 . 1050 100 100 SER CB C 62.867 0.5 . 1051 100 100 SER N N 116.934 0.5 . 1052 101 101 PHE H H 8.513 0.02 . 1053 101 101 PHE HA H 3.420 0.02 . 1054 101 101 PHE HB2 H 2.864 0.02 . 1055 101 101 PHE HB3 H 2.382 0.02 . 1056 101 101 PHE HD1 H 6.337 0.02 . 1057 101 101 PHE HD2 H 6.337 0.02 . 1058 101 101 PHE HE1 H 7.082 0.02 . 1059 101 101 PHE HE2 H 7.082 0.02 . 1060 101 101 PHE HZ H 6.770 0.02 . 1061 101 101 PHE CA C 60.499 0.5 . 1062 101 101 PHE CB C 37.333 0.5 . 1063 101 101 PHE CD2 C 131.139 0.5 . 1064 101 101 PHE CE2 C 130.469 0.5 . 1065 101 101 PHE CZ C 128.584 0.5 . 1066 101 101 PHE N N 124.640 0.5 . 1067 102 102 GLY H H 8.111 0.02 . 1068 102 102 GLY HA2 H 3.517 0.02 . 1069 102 102 GLY HA3 H 3.269 0.02 . 1070 102 102 GLY CA C 48.166 0.5 . 1071 102 102 GLY N N 106.116 0.5 . 1072 103 103 ALA H H 8.437 0.02 . 1073 103 103 ALA HA H 3.780 0.02 . 1074 103 103 ALA HB H 1.445 0.02 . 1075 103 103 ALA CA C 55.646 0.5 . 1076 103 103 ALA CB C 18.476 0.5 . 1077 103 103 ALA N N 124.560 0.5 . 1078 104 104 PHE H H 8.213 0.02 . 1079 104 104 PHE HA H 3.989 0.02 . 1080 104 104 PHE HB2 H 3.266 0.02 . 1081 104 104 PHE HB3 H 3.266 0.02 . 1082 104 104 PHE HD1 H 7.233 0.02 . 1083 104 104 PHE HD2 H 7.233 0.02 . 1084 104 104 PHE HE1 H 7.412 0.02 . 1085 104 104 PHE HE2 H 7.412 0.02 . 1086 104 104 PHE HZ H 7.339 0.02 . 1087 104 104 PHE CA C 62.258 0.5 . 1088 104 104 PHE CB C 39.949 0.5 . 1089 104 104 PHE CD1 C 131.730 0.5 . 1090 104 104 PHE CE1 C 131.698 0.5 . 1091 104 104 PHE CZ C 129.716 0.5 . 1092 104 104 PHE N N 120.981 0.5 . 1093 105 105 VAL H H 8.513 0.02 . 1094 105 105 VAL HA H 3.236 0.02 . 1095 105 105 VAL HB H 1.844 0.02 . 1096 105 105 VAL HG1 H 0.685 0.02 . 1097 105 105 VAL HG2 H 0.246 0.02 . 1098 105 105 VAL CA C 66.348 0.5 . 1099 105 105 VAL CB C 30.720 0.5 . 1100 105 105 VAL CG1 C 22.125 0.5 . 1101 105 105 VAL CG2 C 23.279 0.5 . 1102 105 105 VAL N N 120.473 0.5 . 1103 106 106 ALA H H 8.807 0.02 . 1104 106 106 ALA HA H 3.660 0.02 . 1105 106 106 ALA HB H 1.348 0.02 . 1106 106 106 ALA CA C 55.607 0.5 . 1107 106 106 ALA CB C 18.003 0.5 . 1108 106 106 ALA N N 123.948 0.5 . 1109 107 107 LYS H H 7.934 0.02 . 1110 107 107 LYS HA H 3.733 0.02 . 1111 107 107 LYS HB2 H 1.771 0.02 . 1112 107 107 LYS HB3 H 1.715 0.02 . 1113 107 107 LYS HG2 H 1.473 0.02 . 1114 107 107 LYS HG3 H 1.369 0.02 . 1115 107 107 LYS HD2 H 1.623 0.02 . 1116 107 107 LYS HD3 H 1.578 0.02 . 1117 107 107 LYS HE2 H 2.870 0.02 . 1118 107 107 LYS HE3 H 2.870 0.02 . 1119 107 107 LYS CA C 60.462 0.5 . 1120 107 107 LYS CB C 31.907 0.5 . 1121 107 107 LYS CG C 25.941 0.5 . 1122 107 107 LYS CD C 29.657 0.5 . 1123 107 107 LYS CE C 42.077 0.5 . 1124 107 107 LYS N N 115.836 0.5 . 1125 108 108 HIS H H 7.254 0.02 . 1126 108 108 HIS HA H 4.212 0.02 . 1127 108 108 HIS HB2 H 3.297 0.02 . 1128 108 108 HIS HB3 H 2.717 0.02 . 1129 108 108 HIS HD2 H 6.398 0.02 . 1130 108 108 HIS CA C 59.623 0.5 . 1131 108 108 HIS CB C 29.838 0.5 . 1132 108 108 HIS CD2 C 117.256 0.5 . 1133 108 108 HIS CE1 C 136.184 0.5 . 1134 108 108 HIS N N 120.459 0.5 . 1135 109 109 LEU H H 8.709 0.02 . 1136 109 109 LEU HA H 3.640 0.02 . 1137 109 109 LEU HB2 H 1.195 0.02 . 1138 109 109 LEU HB3 H 1.810 0.02 . 1139 109 109 LEU HG H 1.864 0.02 . 1140 109 109 LEU HD1 H 0.588 0.02 . 1141 109 109 LEU HD2 H 0.693 0.02 . 1142 109 109 LEU CA C 56.945 0.5 . 1143 109 109 LEU CB C 39.709 0.5 . 1144 109 109 LEU CG C 26.194 0.5 . 1145 109 109 LEU CD1 C 26.436 0.5 . 1146 109 109 LEU CD2 C 21.691 0.5 . 1147 109 109 LEU N N 118.336 0.5 . 1148 110 110 LYS H H 7.752 0.02 . 1149 110 110 LYS HA H 3.944 0.02 . 1150 110 110 LYS HB2 H 1.608 0.02 . 1151 110 110 LYS HB3 H 2.143 0.02 . 1152 110 110 LYS HG2 H 1.533 0.02 . 1153 110 110 LYS HG3 H 1.388 0.02 . 1154 110 110 LYS HD2 H 1.714 0.02 . 1155 110 110 LYS HD3 H 1.445 0.02 . 1156 110 110 LYS HE2 H 2.944 0.02 . 1157 110 110 LYS HE3 H 2.944 0.02 . 1158 110 110 LYS CA C 58.967 0.5 . 1159 110 110 LYS CB C 32.220 0.5 . 1160 110 110 LYS CG C 24.369 0.5 . 1161 110 110 LYS CD C 28.836 0.5 . 1162 110 110 LYS CE C 42.110 0.5 . 1163 110 110 LYS N N 118.036 0.5 . 1164 111 111 THR H H 7.832 0.02 . 1165 111 111 THR HA H 3.990 0.02 . 1166 111 111 THR HB H 4.350 0.02 . 1167 111 111 THR HG2 H 1.253 0.02 . 1168 111 111 THR CA C 65.921 0.5 . 1169 111 111 THR CB C 68.611 0.5 . 1170 111 111 THR CG2 C 21.742 0.5 . 1171 111 111 THR N N 115.985 0.5 . 1172 112 112 ILE H H 7.262 0.02 . 1173 112 112 ILE HA H 4.454 0.02 . 1174 112 112 ILE HB H 2.131 0.02 . 1175 112 112 ILE HG12 H 0.975 0.02 . 1176 112 112 ILE HG13 H 0.975 0.02 . 1177 112 112 ILE HG2 H 0.591 0.02 . 1178 112 112 ILE HD1 H 0.671 0.02 . 1179 112 112 ILE CA C 60.922 0.5 . 1180 112 112 ILE CB C 36.813 0.5 . 1181 112 112 ILE CG1 C 26.168 0.5 . 1182 112 112 ILE CG2 C 17.072 0.5 . 1183 112 112 ILE CD1 C 14.155 0.5 . 1184 112 112 ILE N N 112.606 0.5 . 1185 113 113 ASN H H 7.816 0.02 . 1186 113 113 ASN HA H 4.576 0.02 . 1187 113 113 ASN HB2 H 3.188 0.02 . 1188 113 113 ASN HB3 H 2.852 0.02 . 1189 113 113 ASN HD21 H 7.645 0.02 . 1190 113 113 ASN HD22 H 6.860 0.02 . 1191 113 113 ASN CA C 54.653 0.5 . 1192 113 113 ASN CB C 36.497 0.5 . 1193 113 113 ASN N N 116.297 0.5 . 1194 113 113 ASN ND2 N 112.309 0.5 . 1195 114 114 GLN H H 8.522 0.02 . 1196 114 114 GLN HA H 4.739 0.02 . 1197 114 114 GLN HB2 H 2.361 0.02 . 1198 114 114 GLN HB3 H 1.429 0.02 . 1199 114 114 GLN HG2 H 2.241 0.02 . 1200 114 114 GLN HG3 H 2.241 0.02 . 1201 114 114 GLN HE21 H 7.268 0.02 . 1202 114 114 GLN HE22 H 6.586 0.02 . 1203 114 114 GLN CA C 54.079 0.5 . 1204 114 114 GLN CB C 28.840 0.5 . 1205 114 114 GLN CG C 32.888 0.5 . 1206 114 114 GLN N N 117.958 0.5 . 1207 114 114 GLN NE2 N 109.961 0.5 . 1208 115 115 GLU H H 8.881 0.02 . 1209 115 115 GLU HA H 3.646 0.02 . 1210 115 115 GLU HB2 H 2.015 0.02 . 1211 115 115 GLU HB3 H 2.015 0.02 . 1212 115 115 GLU HG2 H 2.174 0.02 . 1213 115 115 GLU HG3 H 2.174 0.02 . 1214 115 115 GLU CA C 59.569 0.5 . 1215 115 115 GLU CB C 29.061 0.5 . 1216 115 115 GLU CG C 36.804 0.5 . 1217 115 115 GLU N N 120.597 0.5 . 1218 116 116 SER H H 8.702 0.02 . 1219 116 116 SER HA H 4.250 0.02 . 1220 116 116 SER HB2 H 4.023 0.02 . 1221 116 116 SER HB3 H 3.870 0.02 . 1222 116 116 SER CA C 60.593 0.5 . 1223 116 116 SER CB C 62.231 0.5 . 1224 116 116 SER N N 115.352 0.5 . 1225 117 117 SER H H 7.963 0.02 . 1226 117 117 SER HA H 4.461 0.02 . 1227 117 117 SER HB2 H 4.134 0.02 . 1228 117 117 SER HB3 H 3.969 0.02 . 1229 117 117 SER CA C 60.219 0.5 . 1230 117 117 SER CB C 64.116 0.5 . 1231 117 117 SER N N 116.944 0.5 . 1232 118 118 ILE H H 7.945 0.02 . 1233 118 118 ILE HA H 3.419 0.02 . 1234 118 118 ILE HB H 1.898 0.02 . 1235 118 118 ILE HG12 H 1.797 0.02 . 1236 118 118 ILE HG13 H 0.728 0.02 . 1237 118 118 ILE HG2 H 0.737 0.02 . 1238 118 118 ILE HD1 H 0.833 0.02 . 1239 118 118 ILE CA C 66.227 0.5 . 1240 118 118 ILE CB C 36.723 0.5 . 1241 118 118 ILE CG1 C 31.098 0.5 . 1242 118 118 ILE CG2 C 17.152 0.5 . 1243 118 118 ILE CD1 C 13.565 0.5 . 1244 118 118 ILE N N 122.505 0.5 . 1245 119 119 GLU H H 8.244 0.02 . 1246 119 119 GLU HA H 4.244 0.02 . 1247 119 119 GLU HB2 H 2.096 0.02 . 1248 119 119 GLU HB3 H 2.096 0.02 . 1249 119 119 GLU HG2 H 2.313 0.02 . 1250 119 119 GLU HG3 H 2.269 0.02 . 1251 119 119 GLU CA C 61.540 0.5 . 1252 119 119 GLU CB C 26.092 0.5 . 1253 119 119 GLU CG C 36.419 0.5 . 1254 119 119 GLU N N 119.604 0.5 . 1255 120 120 PRO HA H 4.446 0.02 . 1256 120 120 PRO HB2 H 1.762 0.02 . 1257 120 120 PRO HB3 H 2.290 0.02 . 1258 120 120 PRO HG2 H 2.074 0.02 . 1259 120 120 PRO HG3 H 2.223 0.02 . 1260 120 120 PRO HD2 H 3.605 0.02 . 1261 120 120 PRO HD3 H 3.785 0.02 . 1262 120 120 PRO CA C 65.583 0.5 . 1263 120 120 PRO CB C 30.167 0.5 . 1264 120 120 PRO CG C 27.376 0.5 . 1265 120 120 PRO CD C 49.411 0.5 . 1266 121 121 LEU H H 7.587 0.02 . 1267 121 121 LEU HA H 3.990 0.02 . 1268 121 121 LEU HB2 H 2.261 0.02 . 1269 121 121 LEU HB3 H 1.324 0.02 . 1270 121 121 LEU HG H 1.340 0.02 . 1271 121 121 LEU HD1 H 0.809 0.02 . 1272 121 121 LEU HD2 H 0.857 0.02 . 1273 121 121 LEU CA C 58.436 0.5 . 1274 121 121 LEU CB C 40.988 0.5 . 1275 121 121 LEU CG C 26.684 0.5 . 1276 121 121 LEU CD1 C 23.000 0.5 . 1277 121 121 LEU CD2 C 26.946 0.5 . 1278 121 121 LEU N N 120.974 0.5 . 1279 122 122 ALA H H 8.593 0.02 . 1280 122 122 ALA HA H 3.743 0.02 . 1281 122 122 ALA HB H 1.439 0.02 . 1282 122 122 ALA CA C 55.233 0.5 . 1283 122 122 ALA CB C 17.687 0.5 . 1284 122 122 ALA N N 121.982 0.5 . 1285 123 123 GLU H H 8.568 0.02 . 1286 123 123 GLU HA H 3.862 0.02 . 1287 123 123 GLU HB2 H 2.192 0.02 . 1288 123 123 GLU HB3 H 2.192 0.02 . 1289 123 123 GLU HG2 H 2.488 0.02 . 1290 123 123 GLU HG3 H 2.283 0.02 . 1291 123 123 GLU CA C 59.995 0.5 . 1292 123 123 GLU CB C 29.298 0.5 . 1293 123 123 GLU CG C 36.479 0.5 . 1294 123 123 GLU N N 120.516 0.5 . 1295 124 124 SER H H 8.282 0.02 . 1296 124 124 SER HA H 4.367 0.02 . 1297 124 124 SER HB2 H 4.095 0.02 . 1298 124 124 SER HB3 H 3.965 0.02 . 1299 124 124 SER CA C 62.240 0.5 . 1300 124 124 SER CB C 63.074 0.5 . 1301 124 124 SER N N 116.054 0.5 . 1302 125 125 ILE H H 8.343 0.02 . 1303 125 125 ILE HA H 3.627 0.02 . 1304 125 125 ILE HB H 1.911 0.02 . 1305 125 125 ILE HG12 H 1.691 0.02 . 1306 125 125 ILE HG13 H 1.262 0.02 . 1307 125 125 ILE HG2 H 0.856 0.02 . 1308 125 125 ILE HD1 H 0.800 0.02 . 1309 125 125 ILE CA C 64.655 0.5 . 1310 125 125 ILE CB C 37.413 0.5 . 1311 125 125 ILE CG1 C 28.784 0.5 . 1312 125 125 ILE CG2 C 17.000 0.5 . 1313 125 125 ILE CD1 C 13.000 0.5 . 1314 125 125 ILE N N 120.575 0.5 . 1315 126 126 THR H H 8.056 0.02 . 1316 126 126 THR HA H 3.482 0.02 . 1317 126 126 THR HB H 4.076 0.02 . 1318 126 126 THR HG2 H 0.694 0.02 . 1319 126 126 THR CA C 68.679 0.5 . 1320 126 126 THR CB C 67.075 0.5 . 1321 126 126 THR CG2 C 22.472 0.5 . 1322 126 126 THR N N 116.459 0.5 . 1323 127 127 ASP H H 8.813 0.02 . 1324 127 127 ASP HA H 4.481 0.02 . 1325 127 127 ASP HB2 H 2.824 0.02 . 1326 127 127 ASP HB3 H 3.124 0.02 . 1327 127 127 ASP CA C 58.322 0.5 . 1328 127 127 ASP CB C 41.822 0.5 . 1329 127 127 ASP N N 120.236 0.5 . 1330 128 128 VAL H H 7.949 0.02 . 1331 128 128 VAL HA H 3.677 0.02 . 1332 128 128 VAL HB H 2.197 0.02 . 1333 128 128 VAL HG1 H 0.881 0.02 . 1334 128 128 VAL HG2 H 1.138 0.02 . 1335 128 128 VAL CA C 66.346 0.5 . 1336 128 128 VAL CB C 31.351 0.5 . 1337 128 128 VAL CG1 C 21.176 0.5 . 1338 128 128 VAL CG2 C 23.365 0.5 . 1339 128 128 VAL N N 116.904 0.5 . 1340 129 129 LEU H H 8.198 0.02 . 1341 129 129 LEU HA H 3.819 0.02 . 1342 129 129 LEU HB2 H 1.944 0.02 . 1343 129 129 LEU HB3 H 1.591 0.02 . 1344 129 129 LEU HG H 1.578 0.02 . 1345 129 129 LEU HD1 H 0.861 0.02 . 1346 129 129 LEU HD2 H 0.918 0.02 . 1347 129 129 LEU CA C 58.742 0.5 . 1348 129 129 LEU CB C 42.370 0.5 . 1349 129 129 LEU CG C 27.000 0.5 . 1350 129 129 LEU CD1 C 24.305 0.5 . 1351 129 129 LEU CD2 C 25.235 0.5 . 1352 129 129 LEU N N 121.043 0.5 . 1353 130 130 VAL H H 8.858 0.02 . 1354 130 130 VAL HA H 3.525 0.02 . 1355 130 130 VAL HB H 2.250 0.02 . 1356 130 130 VAL HG1 H 1.019 0.02 . 1357 130 130 VAL HG2 H 1.074 0.02 . 1358 130 130 VAL CA C 66.004 0.5 . 1359 130 130 VAL CB C 31.320 0.5 . 1360 130 130 VAL CG1 C 22.178 0.5 . 1361 130 130 VAL CG2 C 23.091 0.5 . 1362 130 130 VAL N N 114.370 0.5 . 1363 131 131 ARG H H 8.619 0.02 . 1364 131 131 ARG HA H 4.284 0.02 . 1365 131 131 ARG HB2 H 1.902 0.02 . 1366 131 131 ARG HB3 H 2.073 0.02 . 1367 131 131 ARG HG2 H 1.818 0.02 . 1368 131 131 ARG HG3 H 1.659 0.02 . 1369 131 131 ARG HD2 H 3.202 0.02 . 1370 131 131 ARG HD3 H 3.202 0.02 . 1371 131 131 ARG CA C 59.255 0.5 . 1372 131 131 ARG CB C 30.009 0.5 . 1373 131 131 ARG CG C 28.233 0.5 . 1374 131 131 ARG CD C 43.140 0.5 . 1375 131 131 ARG N N 115.890 0.5 . 1376 132 132 THR H H 7.530 0.02 . 1377 132 132 THR HA H 4.464 0.02 . 1378 132 132 THR HB H 4.207 0.02 . 1379 132 132 THR HG2 H 1.270 0.02 . 1380 132 132 THR CA C 64.081 0.5 . 1381 132 132 THR CB C 69.870 0.5 . 1382 132 132 THR CG2 C 21.787 0.5 . 1383 132 132 THR N N 106.654 0.5 . 1384 133 133 LYS H H 7.691 0.02 . 1385 133 133 LYS HA H 5.029 0.02 . 1386 133 133 LYS HB2 H 2.000 0.02 . 1387 133 133 LYS HB3 H 1.973 0.02 . 1388 133 133 LYS HG2 H 1.344 0.02 . 1389 133 133 LYS HG3 H 1.309 0.02 . 1390 133 133 LYS HD2 H 1.456 0.02 . 1391 133 133 LYS HD3 H 1.107 0.02 . 1392 133 133 LYS HE2 H 2.267 0.02 . 1393 133 133 LYS HE3 H 2.128 0.02 . 1394 133 133 LYS CA C 53.009 0.5 . 1395 133 133 LYS CB C 31.044 0.5 . 1396 133 133 LYS CG C 23.426 0.5 . 1397 133 133 LYS CD C 27.757 0.5 . 1398 133 133 LYS CE C 41.800 0.5 . 1399 133 133 LYS N N 117.426 0.5 . 1400 134 134 ARG H H 7.341 0.02 . 1401 134 134 ARG HA H 3.679 0.02 . 1402 134 134 ARG HB2 H 1.666 0.02 . 1403 134 134 ARG HB3 H 2.667 0.02 . 1404 134 134 ARG HG2 H 1.570 0.02 . 1405 134 134 ARG HG3 H 1.481 0.02 . 1406 134 134 ARG HD2 H 3.335 0.02 . 1407 134 134 ARG HD3 H 3.169 0.02 . 1408 134 134 ARG HE H 7.476 0.02 . 1409 134 134 ARG CA C 61.456 0.5 . 1410 134 134 ARG CB C 30.261 0.5 . 1411 134 134 ARG CG C 27.875 0.5 . 1412 134 134 ARG CD C 42.791 0.5 . 1413 134 134 ARG N N 120.904 0.5 . 1414 134 134 ARG NE N 83.544 0.5 . 1415 135 135 ASP H H 8.386 0.02 . 1416 135 135 ASP HA H 4.238 0.02 . 1417 135 135 ASP HB2 H 2.625 0.02 . 1418 135 135 ASP HB3 H 2.625 0.02 . 1419 135 135 ASP CA C 57.595 0.5 . 1420 135 135 ASP CB C 39.961 0.5 . 1421 135 135 ASP N N 114.262 0.5 . 1422 136 136 TRP H H 7.844 0.02 . 1423 136 136 TRP HA H 3.858 0.02 . 1424 136 136 TRP HB2 H 3.059 0.02 . 1425 136 136 TRP HB3 H 3.169 0.02 . 1426 136 136 TRP HD1 H 7.340 0.02 . 1427 136 136 TRP HE3 H 7.350 0.02 . 1428 136 136 TRP HZ2 H 7.320 0.02 . 1429 136 136 TRP HZ3 H 6.860 0.02 . 1430 136 136 TRP HH2 H 7.000 0.02 . 1431 136 136 TRP CA C 62.373 0.5 . 1432 136 136 TRP CB C 28.807 0.5 . 1433 136 136 TRP CD1 C 126.361 0.5 . 1434 136 136 TRP CE3 C 120.361 0.5 . 1435 136 136 TRP CZ2 C 114.361 0.5 . 1436 136 136 TRP CZ3 C 122.361 0.5 . 1437 136 136 TRP CH2 C 124.361 0.5 . 1438 136 136 TRP N N 121.564 0.5 . 1439 137 137 LEU H H 8.623 0.02 . 1440 137 137 LEU HA H 3.461 0.02 . 1441 137 137 LEU HB2 H 2.084 0.02 . 1442 137 137 LEU HB3 H 1.119 0.02 . 1443 137 137 LEU HG H 1.717 0.02 . 1444 137 137 LEU HD1 H 0.668 0.02 . 1445 137 137 LEU HD2 H 0.578 0.02 . 1446 137 137 LEU CA C 58.325 0.5 . 1447 137 137 LEU CB C 42.979 0.5 . 1448 137 137 LEU CG C 27.000 0.5 . 1449 137 137 LEU CD1 C 25.706 0.5 . 1450 137 137 LEU CD2 C 24.033 0.5 . 1451 137 137 LEU N N 117.395 0.5 . 1452 138 138 VAL H H 8.631 0.02 . 1453 138 138 VAL HA H 3.586 0.02 . 1454 138 138 VAL HB H 2.109 0.02 . 1455 138 138 VAL HG1 H 0.919 0.02 . 1456 138 138 VAL HG2 H 1.092 0.02 . 1457 138 138 VAL CA C 66.501 0.5 . 1458 138 138 VAL CB C 31.588 0.5 . 1459 138 138 VAL CG1 C 20.930 0.5 . 1460 138 138 VAL CG2 C 22.894 0.5 . 1461 138 138 VAL N N 118.341 0.5 . 1462 139 139 LYS H H 7.695 0.02 . 1463 139 139 LYS HA H 3.941 0.02 . 1464 139 139 LYS HB2 H 1.749 0.02 . 1465 139 139 LYS HB3 H 1.714 0.02 . 1466 139 139 LYS HG2 H 1.429 0.02 . 1467 139 139 LYS HG3 H 1.355 0.02 . 1468 139 139 LYS HD2 H 1.670 0.02 . 1469 139 139 LYS HD3 H 1.562 0.02 . 1470 139 139 LYS HE2 H 2.904 0.02 . 1471 139 139 LYS HE3 H 2.904 0.02 . 1472 139 139 LYS CA C 58.925 0.5 . 1473 139 139 LYS CB C 31.752 0.5 . 1474 139 139 LYS CG C 25.263 0.5 . 1475 139 139 LYS CD C 28.900 0.5 . 1476 139 139 LYS CE C 42.048 0.5 . 1477 139 139 LYS N N 122.096 0.5 . 1478 140 140 GLN H H 7.344 0.02 . 1479 140 140 GLN HA H 3.970 0.02 . 1480 140 140 GLN HB2 H 2.227 0.02 . 1481 140 140 GLN HB3 H 1.176 0.02 . 1482 140 140 GLN HG2 H 0.926 0.02 . 1483 140 140 GLN HG3 H -0.049 0.02 . 1484 140 140 GLN HE21 H 6.538 0.02 . 1485 140 140 GLN HE22 H 5.821 0.02 . 1486 140 140 GLN CA C 54.309 0.5 . 1487 140 140 GLN CB C 27.174 0.5 . 1488 140 140 GLN CG C 31.109 0.5 . 1489 140 140 GLN N N 115.416 0.5 . 1490 140 140 GLN NE2 N 111.757 0.5 . 1491 141 141 ARG H H 7.677 0.02 . 1492 141 141 ARG HA H 3.899 0.02 . 1493 141 141 ARG HB2 H 2.176 0.02 . 1494 141 141 ARG HB3 H 2.084 0.02 . 1495 141 141 ARG HG2 H 1.578 0.02 . 1496 141 141 ARG HG3 H 1.477 0.02 . 1497 141 141 ARG HD2 H 3.237 0.02 . 1498 141 141 ARG HD3 H 3.237 0.02 . 1499 141 141 ARG HE H 7.359 0.02 . 1500 141 141 ARG CA C 57.400 0.5 . 1501 141 141 ARG CB C 25.640 0.5 . 1502 141 141 ARG CG C 27.931 0.5 . 1503 141 141 ARG CD C 43.080 0.5 . 1504 141 141 ARG N N 110.160 0.5 . 1505 141 141 ARG NE N 84.601 0.5 . 1506 142 142 GLY H H 8.931 0.02 . 1507 142 142 GLY HA2 H 3.897 0.02 . 1508 142 142 GLY HA3 H 3.031 0.02 . 1509 142 142 GLY CA C 45.633 0.5 . 1510 142 142 GLY N N 107.741 0.5 . 1511 143 143 TRP H H 9.004 0.02 . 1512 143 143 TRP HA H 4.273 0.02 . 1513 143 143 TRP HB2 H 3.082 0.02 . 1514 143 143 TRP HB3 H 2.791 0.02 . 1515 143 143 TRP HD1 H 7.077 0.02 . 1516 143 143 TRP HE1 H 10.451 0.02 . 1517 143 143 TRP HE3 H 6.953 0.02 . 1518 143 143 TRP HZ2 H 7.020 0.02 . 1519 143 143 TRP HZ3 H 5.255 0.02 . 1520 143 143 TRP HH2 H 6.504 0.02 . 1521 143 143 TRP CA C 59.317 0.5 . 1522 143 143 TRP CB C 28.435 0.5 . 1523 143 143 TRP CD1 C 125.285 0.5 . 1524 143 143 TRP CE3 C 119.972 0.5 . 1525 143 143 TRP CZ2 C 111.872 0.5 . 1526 143 143 TRP CZ3 C 119.723 0.5 . 1527 143 143 TRP CH2 C 122.362 0.5 . 1528 143 143 TRP N N 123.871 0.5 . 1529 143 143 TRP NE1 N 127.507 0.5 . 1530 144 144 ASP H H 8.071 0.02 . 1531 144 144 ASP HA H 4.553 0.02 . 1532 144 144 ASP HB2 H 2.661 0.02 . 1533 144 144 ASP HB3 H 2.945 0.02 . 1534 144 144 ASP CA C 57.825 0.5 . 1535 144 144 ASP CB C 40.435 0.5 . 1536 144 144 ASP N N 119.481 0.5 . 1537 145 145 GLY H H 7.493 0.02 . 1538 145 145 GLY HA2 H 4.580 0.02 . 1539 145 145 GLY HA3 H 3.809 0.02 . 1540 145 145 GLY CA C 46.856 0.5 . 1541 145 145 GLY N N 109.653 0.5 . 1542 146 146 PHE H H 7.257 0.02 . 1543 146 146 PHE HA H 2.455 0.02 . 1544 146 146 PHE HB2 H 3.070 0.02 . 1545 146 146 PHE HB3 H 1.591 0.02 . 1546 146 146 PHE HD1 H 7.014 0.02 . 1547 146 146 PHE HD2 H 7.014 0.02 . 1548 146 146 PHE HE1 H 7.435 0.02 . 1549 146 146 PHE HE2 H 7.435 0.02 . 1550 146 146 PHE HZ H 6.672 0.02 . 1551 146 146 PHE CA C 60.349 0.5 . 1552 146 146 PHE CB C 38.607 0.5 . 1553 146 146 PHE CD2 C 131.951 0.5 . 1554 146 146 PHE CE2 C 130.245 0.5 . 1555 146 146 PHE CZ C 127.898 0.5 . 1556 146 146 PHE N N 124.053 0.5 . 1557 147 147 VAL H H 7.700 0.02 . 1558 147 147 VAL HA H 3.298 0.02 . 1559 147 147 VAL HB H 2.309 0.02 . 1560 147 147 VAL HG1 H 0.974 0.02 . 1561 147 147 VAL HG2 H 1.273 0.02 . 1562 147 147 VAL CA C 66.080 0.5 . 1563 147 147 VAL CB C 31.904 0.5 . 1564 147 147 VAL CG1 C 21.673 0.5 . 1565 147 147 VAL CG2 C 23.011 0.5 . 1566 147 147 VAL N N 116.525 0.5 . 1567 148 148 GLU H H 7.801 0.02 . 1568 148 148 GLU HA H 3.985 0.02 . 1569 148 148 GLU HB2 H 2.058 0.02 . 1570 148 148 GLU HB3 H 2.058 0.02 . 1571 148 148 GLU HG2 H 2.387 0.02 . 1572 148 148 GLU HG3 H 2.231 0.02 . 1573 148 148 GLU CA C 58.933 0.5 . 1574 148 148 GLU CB C 29.535 0.5 . 1575 148 148 GLU CG C 36.011 0.5 . 1576 148 148 GLU N N 118.404 0.5 . 1577 149 149 PHE H H 8.358 0.02 . 1578 149 149 PHE HA H 3.970 0.02 . 1579 149 149 PHE HB2 H 3.016 0.02 . 1580 149 149 PHE HB3 H 2.311 0.02 . 1581 149 149 PHE HD1 H 6.181 0.02 . 1582 149 149 PHE HD2 H 6.181 0.02 . 1583 149 149 PHE HE1 H 7.151 0.02 . 1584 149 149 PHE HE2 H 7.151 0.02 . 1585 149 149 PHE HZ H 7.272 0.02 . 1586 149 149 PHE CA C 61.341 0.5 . 1587 149 149 PHE CB C 39.011 0.5 . 1588 149 149 PHE CD2 C 131.443 0.5 . 1589 149 149 PHE CE2 C 131.307 0.5 . 1590 149 149 PHE CZ C 129.463 0.5 . 1591 149 149 PHE N N 120.305 0.5 . 1592 150 150 PHE H H 6.927 0.02 . 1593 150 150 PHE HA H 4.255 0.02 . 1594 150 150 PHE HB2 H 2.205 0.02 . 1595 150 150 PHE HB3 H 3.069 0.02 . 1596 150 150 PHE HD1 H 6.854 0.02 . 1597 150 150 PHE HD2 H 6.854 0.02 . 1598 150 150 PHE HE1 H 7.252 0.02 . 1599 150 150 PHE HE2 H 7.252 0.02 . 1600 150 150 PHE HZ H 7.213 0.02 . 1601 150 150 PHE CA C 59.075 0.5 . 1602 150 150 PHE CB C 39.487 0.5 . 1603 150 150 PHE CD2 C 131.895 0.5 . 1604 150 150 PHE CE2 C 131.633 0.5 . 1605 150 150 PHE CZ C 129.115 0.5 . 1606 150 150 PHE N N 112.582 0.5 . 1607 151 151 HIS H H 7.483 0.02 . 1608 151 151 HIS HA H 4.370 0.02 . 1609 151 151 HIS HB2 H 3.242 0.02 . 1610 151 151 HIS HB3 H 3.126 0.02 . 1611 151 151 HIS HD2 H 7.057 0.02 . 1612 151 151 HIS CA C 56.788 0.5 . 1613 151 151 HIS CB C 28.827 0.5 . 1614 151 151 HIS CD2 C 120.456 0.5 . 1615 151 151 HIS CE1 C 136.456 0.5 . 1616 151 151 HIS N N 118.966 0.5 . 1617 152 152 VAL H H 8.103 0.02 . 1618 152 152 VAL HA H 3.950 0.02 . 1619 152 152 VAL HB H 1.969 0.02 . 1620 152 152 VAL HG1 H 0.835 0.02 . 1621 152 152 VAL HG2 H 0.821 0.02 . 1622 152 152 VAL CA C 62.110 0.5 . 1623 152 152 VAL CB C 32.593 0.5 . 1624 152 152 VAL CG1 C 21.031 0.5 . 1625 152 152 VAL CG2 C 20.098 0.5 . 1626 152 152 VAL N N 120.499 0.5 . 1627 153 153 GLU H H 8.446 0.02 . 1628 153 153 GLU HA H 4.162 0.02 . 1629 153 153 GLU HB2 H 1.954 0.02 . 1630 153 153 GLU HB3 H 1.837 0.02 . 1631 153 153 GLU HG2 H 2.194 0.02 . 1632 153 153 GLU HG3 H 2.169 0.02 . 1633 153 153 GLU CA C 56.433 0.5 . 1634 153 153 GLU CB C 30.101 0.5 . 1635 153 153 GLU CG C 36.000 0.5 . 1636 153 153 GLU N N 123.580 0.5 . 1637 154 154 ASP H H 8.325 0.02 . 1638 154 154 ASP HA H 4.565 0.02 . 1639 154 154 ASP HB2 H 2.698 0.02 . 1640 154 154 ASP HB3 H 2.592 0.02 . 1641 154 154 ASP CA C 54.106 0.5 . 1642 154 154 ASP CB C 40.836 0.5 . 1643 154 154 ASP N N 120.964 0.5 . 1644 155 155 LEU H H 8.210 0.02 . 1645 155 155 LEU HA H 4.230 0.02 . 1646 155 155 LEU HB2 H 1.532 0.02 . 1647 155 155 LEU HB3 H 1.638 0.02 . 1648 155 155 LEU HG H 1.578 0.02 . 1649 155 155 LEU HD1 H 0.847 0.02 . 1650 155 155 LEU HD2 H 0.788 0.02 . 1651 155 155 LEU CA C 55.340 0.5 . 1652 155 155 LEU CB C 42.094 0.5 . 1653 155 155 LEU CG C 26.739 0.5 . 1654 155 155 LEU CD1 C 24.835 0.5 . 1655 155 155 LEU CD2 C 23.000 0.5 . 1656 155 155 LEU N N 122.311 0.5 . 1657 156 156 GLU H H 8.396 0.02 . 1658 156 156 GLU HA H 4.218 0.02 . 1659 156 156 GLU HB2 H 2.054 0.02 . 1660 156 156 GLU HB3 H 1.945 0.02 . 1661 156 156 GLU HG2 H 2.221 0.02 . 1662 156 156 GLU HG3 H 2.221 0.02 . 1663 156 156 GLU CA C 56.831 0.5 . 1664 156 156 GLU CB C 29.930 0.5 . 1665 156 156 GLU CG C 36.025 0.5 . 1666 156 156 GLU N N 120.023 0.5 . 1667 157 157 GLY H H 8.323 0.02 . 1668 157 157 GLY HA2 H 3.906 0.02 . 1669 157 157 GLY HA3 H 3.906 0.02 . 1670 157 157 GLY CA C 45.327 0.5 . 1671 157 157 GLY N N 109.371 0.5 . 1672 158 158 GLY H H 8.226 0.02 . 1673 158 158 GLY HA2 H 3.847 0.02 . 1674 158 158 GLY HA3 H 3.847 0.02 . 1675 158 158 GLY CA C 45.061 0.5 . 1676 158 158 GLY N N 108.074 0.5 . 1677 159 159 HIS H H 8.210 0.02 . 1678 159 159 HIS HA H 4.551 0.02 . 1679 159 159 HIS HB2 H 3.060 0.02 . 1680 159 159 HIS HB3 H 2.959 0.02 . 1681 159 159 HIS HD2 H 6.973 0.02 . 1682 159 159 HIS CA C 55.600 0.5 . 1683 159 159 HIS CB C 29.800 0.5 . 1684 159 159 HIS CD2 C 119.600 0.5 . 1685 159 159 HIS N N 117.875 0.5 . 1686 161 161 HIS H H 8.162 0.02 . 1687 161 161 HIS HA H 4.585 0.02 . 1688 161 161 HIS N N 125.094 0.5 . stop_ save_