save_polymer _Saveframe_category monomeric_polymer ############################## # Polymer residue sequence # ############################## _Residue_count 69 _Mol_residue_sequence ; MGHHHHHHSHMSHTQVIELE RKFSHQKYLSAPERAHLAKN LKLTETQVKIWFQNRRYKTK RKQLSSELG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 HIS 9 SER 10 HIS 11 MET 12 SER 13 HIS 14 THR 15 GLN 16 VAL 17 ILE 18 GLU 19 LEU 20 GLU 21 ARG 22 LYS 23 PHE 24 SER 25 HIS 26 GLN 27 LYS 28 TYR 29 LEU 30 SER 31 ALA 32 PRO 33 GLU 34 ARG 35 ALA 36 HIS 37 LEU 38 ALA 39 LYS 40 ASN 41 LEU 42 LYS 43 LEU 44 THR 45 GLU 46 THR 47 GLN 48 VAL 49 LYS 50 ILE 51 TRP 52 PHE 53 GLN 54 ASN 55 ARG 56 ARG 57 TYR 58 LYS 59 THR 60 LYS 61 ARG 62 LYS 63 GLN 64 LEU 65 SER 66 SER 67 GLU 68 LEU 69 GLY stop_ ################################### # 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_shift_set_1 _Saveframe_category assigned_chemical_shifts 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_type 1 10 10 HIS CA C 56.002 0.400 1 2 10 10 HIS HA H 4.687 0.020 1 3 10 10 HIS CB C 30.634 0.400 1 4 10 10 HIS HB2 H 3.201 0.020 2 5 10 10 HIS HB3 H 3.106 0.020 2 6 10 10 HIS CD2 C 119.578 0.400 1 7 10 10 HIS HD2 H 7.067 0.020 1 8 10 10 HIS C C 175.190 0.400 1 9 11 11 MET N N 121.293 0.400 1 10 11 11 MET H H 8.234 0.020 1 11 11 11 MET CA C 55.347 0.400 1 12 11 11 MET HA H 4.659 0.020 1 13 11 11 MET CB C 34.981 0.400 1 14 11 11 MET HB2 H 1.996 0.020 2 15 11 11 MET HB3 H 1.835 0.020 2 16 11 11 MET CG C 32.805 0.400 1 17 11 11 MET HG2 H 2.386 0.020 2 18 11 11 MET HG3 H 2.484 0.020 2 19 11 11 MET C C 175.775 0.400 1 20 12 12 SER N N 119.618 0.400 1 21 12 12 SER H H 9.360 0.020 1 22 12 12 SER CA C 56.516 0.400 1 23 12 12 SER HA H 4.586 0.020 1 24 12 12 SER CB C 65.530 0.400 1 25 12 12 SER HB2 H 4.374 0.020 2 26 12 12 SER HB3 H 3.948 0.020 2 27 13 13 HIS CA C 59.745 0.400 1 28 13 13 HIS HA H 4.375 0.020 1 29 13 13 HIS CB C 29.607 0.400 1 30 13 13 HIS HB2 H 3.212 0.020 2 31 13 13 HIS HB3 H 3.272 0.020 2 32 13 13 HIS CD2 C 119.520 0.400 1 33 13 13 HIS HD2 H 7.121 0.020 1 34 13 13 HIS C C 176.950 0.400 1 35 14 14 THR N N 111.332 0.400 1 36 14 14 THR H H 7.917 0.020 1 37 14 14 THR CA C 65.624 0.400 1 38 14 14 THR HA H 3.812 0.020 1 39 14 14 THR CB C 68.516 0.400 1 40 14 14 THR HB H 4.045 0.020 1 41 14 14 THR CG2 C 21.815 0.400 1 42 14 14 THR HG21 H 1.208 0.020 1 43 14 14 THR HG22 H 1.208 0.020 1 44 14 14 THR HG23 H 1.208 0.020 1 45 14 14 THR C C 176.087 0.400 1 46 15 15 GLN N N 120.358 0.400 1 47 15 15 GLN H H 7.507 0.020 1 48 15 15 GLN CA C 59.351 0.400 1 49 15 15 GLN HA H 3.793 0.020 1 50 15 15 GLN CB C 28.067 0.400 1 51 15 15 GLN HB2 H 2.504 0.020 2 52 15 15 GLN HB3 H 1.633 0.020 2 53 15 15 GLN CG C 35.208 0.400 1 54 15 15 GLN HG2 H 2.298 0.020 2 55 15 15 GLN HG3 H 2.485 0.020 2 56 15 15 GLN NE2 N 112.243 0.400 1 57 15 15 GLN HE21 H 7.795 0.020 2 58 15 15 GLN HE22 H 6.693 0.020 2 59 15 15 GLN C C 176.854 0.400 1 60 16 16 VAL N N 117.358 0.400 1 61 16 16 VAL H H 7.825 0.020 1 62 16 16 VAL CA C 67.297 0.400 1 63 16 16 VAL HA H 3.225 0.020 1 64 16 16 VAL CB C 31.488 0.400 1 65 16 16 VAL HB H 2.074 0.020 1 66 16 16 VAL CG1 C 21.875 0.400 1 67 16 16 VAL HG11 H 1.034 0.020 2 68 16 16 VAL HG12 H 1.034 0.020 2 69 16 16 VAL HG13 H 1.034 0.020 2 70 16 16 VAL CG2 C 23.283 0.400 1 71 16 16 VAL HG21 H 1.014 0.020 2 72 16 16 VAL HG22 H 1.014 0.020 2 73 16 16 VAL HG23 H 1.014 0.020 2 74 16 16 VAL C C 177.405 0.400 1 75 17 17 ILE N N 118.342 0.400 1 76 17 17 ILE H H 8.010 0.020 1 77 17 17 ILE CA C 64.320 0.400 1 78 17 17 ILE HA H 3.685 0.020 1 79 17 17 ILE CB C 37.267 0.400 1 80 17 17 ILE HB H 1.838 0.020 1 81 17 17 ILE CG2 C 17.207 0.400 1 82 17 17 ILE HG21 H 0.806 0.020 1 83 17 17 ILE HG22 H 0.806 0.020 1 84 17 17 ILE HG23 H 0.806 0.020 1 85 17 17 ILE CG1 C 28.437 0.400 1 86 17 17 ILE HG12 H 1.083 0.020 2 87 17 17 ILE HG13 H 1.376 0.020 2 88 17 17 ILE CD1 C 12.317 0.400 1 89 17 17 ILE HD11 H 0.700 0.020 1 90 17 17 ILE HD12 H 0.700 0.020 1 91 17 17 ILE HD13 H 0.700 0.020 1 92 17 17 ILE C C 179.130 0.400 1 93 18 18 GLU N N 119.233 0.400 1 94 18 18 GLU H H 7.552 0.020 1 95 18 18 GLU CA C 58.414 0.400 1 96 18 18 GLU HA H 4.194 0.020 1 97 18 18 GLU CB C 29.574 0.400 1 98 18 18 GLU HB2 H 1.995 0.020 1 99 18 18 GLU HB3 H 1.995 0.020 1 100 18 18 GLU CG C 35.247 0.400 1 101 18 18 GLU HG2 H 2.276 0.020 2 102 18 18 GLU HG3 H 2.407 0.020 2 103 18 18 GLU C C 179.730 0.400 1 104 19 19 LEU N N 124.248 0.400 1 105 19 19 LEU H H 7.984 0.020 1 106 19 19 LEU CA C 58.536 0.400 1 107 19 19 LEU HA H 3.640 0.020 1 108 19 19 LEU CB C 37.720 0.400 1 109 19 19 LEU HB2 H 0.709 0.020 2 110 19 19 LEU HB3 H -0.755 0.020 2 111 19 19 LEU CG C 25.696 0.400 1 112 19 19 LEU HG H 1.241 0.020 1 113 19 19 LEU CD1 C 24.602 0.400 1 114 19 19 LEU HD11 H -0.280 0.020 2 115 19 19 LEU HD12 H -0.280 0.020 2 116 19 19 LEU HD13 H -0.280 0.020 2 117 19 19 LEU CD2 C 23.510 0.400 1 118 19 19 LEU HD21 H 0.534 0.020 2 119 19 19 LEU HD22 H 0.534 0.020 2 120 19 19 LEU HD23 H 0.534 0.020 2 121 19 19 LEU C C 177.812 0.400 1 122 20 20 GLU N N 118.680 0.400 1 123 20 20 GLU H H 8.409 0.020 1 124 20 20 GLU CA C 59.068 0.400 1 125 20 20 GLU HA H 4.221 0.020 1 126 20 20 GLU CB C 28.888 0.400 1 127 20 20 GLU HB2 H 2.164 0.020 2 128 20 20 GLU HB3 H 2.040 0.020 2 129 20 20 GLU CG C 35.401 0.400 1 130 20 20 GLU HG2 H 2.463 0.020 2 131 20 20 GLU HG3 H 2.423 0.020 2 132 20 20 GLU C C 179.873 0.400 1 133 21 21 ARG N N 121.061 0.400 1 134 21 21 ARG H H 8.311 0.020 1 135 21 21 ARG CA C 59.555 0.400 1 136 21 21 ARG HA H 4.071 0.020 1 137 21 21 ARG CB C 30.194 0.400 1 138 21 21 ARG HB2 H 1.966 0.020 2 139 21 21 ARG HB3 H 1.969 0.020 2 140 21 21 ARG CG C 27.310 0.400 1 141 21 21 ARG HG2 H 1.859 0.020 2 142 21 21 ARG HG3 H 1.604 0.020 2 143 21 21 ARG CD C 43.431 0.400 1 144 21 21 ARG HD2 H 3.200 0.020 2 145 21 21 ARG HD3 H 3.234 0.020 2 146 21 21 ARG C C 179.754 0.400 1 147 22 22 LYS N N 120.920 0.400 1 148 22 22 LYS H H 8.030 0.020 1 149 22 22 LYS CA C 57.923 0.400 1 150 22 22 LYS HA H 4.351 0.020 1 151 22 22 LYS CB C 30.619 0.400 1 152 22 22 LYS HB2 H 2.056 0.020 2 153 22 22 LYS HB3 H 2.380 0.020 2 154 22 22 LYS CG C 24.774 0.400 1 155 22 22 LYS HG2 H 1.714 0.020 2 156 22 22 LYS HG3 H 1.678 0.020 2 157 22 22 LYS CD C 27.946 0.400 1 158 22 22 LYS HD2 H 1.819 0.020 2 159 22 22 LYS HD3 H 1.960 0.020 2 160 22 22 LYS CE C 42.078 0.400 1 161 22 22 LYS HE2 H 2.802 0.020 2 162 22 22 LYS HE3 H 2.950 0.020 2 163 22 22 LYS C C 178.052 0.400 1 164 23 23 PHE N N 121.576 0.400 1 165 23 23 PHE H H 8.995 0.020 1 166 23 23 PHE CA C 60.132 0.400 1 167 23 23 PHE HA H 4.757 0.020 1 168 23 23 PHE CB C 39.316 0.400 1 169 23 23 PHE HB2 H 3.154 0.020 2 170 23 23 PHE HB3 H 3.079 0.020 2 171 23 23 PHE CD1 C 132.367 0.400 1 172 23 23 PHE HD1 H 7.059 0.020 1 173 23 23 PHE CE1 C 130.753 0.400 1 174 23 23 PHE HE1 H 7.174 0.020 1 175 23 23 PHE CZ C 128.825 0.400 1 176 23 23 PHE HZ H 6.946 0.020 1 177 23 23 PHE CE2 C 130.600 0.400 1 178 23 23 PHE HE2 H 7.174 0.020 1 179 23 23 PHE CD2 C 132.511 0.400 1 180 23 23 PHE HD2 H 7.059 0.020 1 181 23 23 PHE C C 176.255 0.400 1 182 24 24 SER N N 111.736 0.400 1 183 24 24 SER H H 8.128 0.020 1 184 24 24 SER CA C 61.105 0.400 1 185 24 24 SER HA H 4.078 0.020 1 186 24 24 SER CB C 63.026 0.400 1 187 24 24 SER HB2 H 3.969 0.020 2 188 24 24 SER HB3 H 3.971 0.020 2 189 24 24 SER C C 174.530 0.400 1 190 25 25 HIS N N 118.436 0.400 1 191 25 25 HIS H H 7.635 0.020 1 192 25 25 HIS CA C 56.948 0.400 1 193 25 25 HIS HA H 4.699 0.020 1 194 25 25 HIS CB C 31.203 0.400 1 195 25 25 HIS HB2 H 3.371 0.020 2 196 25 25 HIS HB3 H 3.307 0.020 2 197 25 25 HIS CD2 C 120.871 0.400 1 198 25 25 HIS HD2 H 7.306 0.020 1 199 25 25 HIS C C 174.865 0.400 1 200 26 26 GLN N N 121.108 0.400 1 201 26 26 GLN H H 8.506 0.020 1 202 26 26 GLN CA C 55.435 0.400 1 203 26 26 GLN HA H 4.486 0.020 1 204 26 26 GLN CB C 31.797 0.400 1 205 26 26 GLN HB2 H 2.022 0.020 1 206 26 26 GLN HB3 H 2.022 0.020 1 207 26 26 GLN CG C 34.105 0.400 1 208 26 26 GLN HG2 H 2.288 0.020 1 209 26 26 GLN HG3 H 2.289 0.020 1 210 26 26 GLN NE2 N 113.367 0.400 1 211 26 26 GLN HE21 H 7.402 0.020 2 212 26 26 GLN HE22 H 7.645 0.020 2 213 26 26 GLN C C 171.797 0.400 1 214 27 27 LYS N N 119.983 0.400 1 215 27 27 LYS H H 8.121 0.020 1 216 27 27 LYS CA C 56.759 0.400 1 217 27 27 LYS HA H 3.902 0.020 1 218 27 27 LYS CB C 32.954 0.400 1 219 27 27 LYS HB2 H 1.418 0.020 2 220 27 27 LYS HB3 H 1.560 0.020 2 221 27 27 LYS CG C 24.910 0.400 1 222 27 27 LYS HG2 H 0.632 0.020 2 223 27 27 LYS HG3 H 1.156 0.020 2 224 27 27 LYS CD C 28.522 0.400 1 225 27 27 LYS HD2 H 1.231 0.020 2 226 27 27 LYS HD3 H 1.334 0.020 2 227 27 27 LYS CE C 42.400 0.400 1 228 27 27 LYS HE2 H 2.836 0.020 2 229 27 27 LYS HE3 H 2.763 0.020 2 230 27 27 LYS C C 174.625 0.400 1 231 28 28 TYR N N 113.084 0.400 1 232 28 28 TYR H H 7.503 0.020 1 233 28 28 TYR CA C 56.378 0.400 1 234 28 28 TYR HA H 4.719 0.020 1 235 28 28 TYR CB C 41.184 0.400 1 236 28 28 TYR HB2 H 2.946 0.020 2 237 28 28 TYR HB3 H 2.717 0.020 2 238 28 28 TYR CD1 C 133.552 0.400 1 239 28 28 TYR HD1 H 7.127 0.020 1 240 28 28 TYR CE1 C 117.713 0.400 1 241 28 28 TYR HE1 H 6.789 0.020 1 242 28 28 TYR CE2 C 117.910 0.400 1 243 28 28 TYR HE2 H 6.789 0.020 1 244 28 28 TYR CD2 C 133.605 0.400 1 245 28 28 TYR HD2 H 7.127 0.020 1 246 28 28 TYR C C 174.529 0.400 1 247 29 29 LEU N N 122.842 0.400 1 248 29 29 LEU H H 8.503 0.020 1 249 29 29 LEU CA C 53.057 0.400 1 250 29 29 LEU HA H 4.584 0.020 1 251 29 29 LEU CB C 44.306 0.400 1 252 29 29 LEU HB2 H 1.243 0.020 2 253 29 29 LEU HB3 H 1.461 0.020 2 254 29 29 LEU CG C 26.770 0.400 1 255 29 29 LEU HG H 0.741 0.020 1 256 29 29 LEU CD1 C 26.449 0.400 1 257 29 29 LEU HD11 H 0.148 0.020 2 258 29 29 LEU HD12 H 0.148 0.020 2 259 29 29 LEU HD13 H 0.148 0.020 2 260 29 29 LEU CD2 C 23.312 0.400 1 261 29 29 LEU HD21 H 0.461 0.020 2 262 29 29 LEU HD22 H 0.461 0.020 2 263 29 29 LEU HD23 H 0.461 0.020 2 264 29 29 LEU C C 176.710 0.400 1 265 30 30 SER N N 118.858 0.400 1 266 30 30 SER H H 8.979 0.020 1 267 30 30 SER CA C 56.863 0.400 1 268 30 30 SER HA H 4.554 0.020 1 269 30 30 SER CB C 64.903 0.400 1 270 30 30 SER HB2 H 4.010 0.020 2 271 30 30 SER HB3 H 4.224 0.020 2 272 30 30 SER C C 174.313 0.400 1 273 31 31 ALA N N 123.123 0.400 1 274 31 31 ALA H H 9.180 0.020 1 275 31 31 ALA CA C 57.187 0.400 1 276 31 31 ALA HA H 4.211 0.020 1 277 31 31 ALA CB C 15.325 0.400 1 278 31 31 ALA HB1 H 1.558 0.020 1 279 31 31 ALA HB2 H 1.558 0.020 1 280 31 31 ALA HB3 H 1.558 0.020 1 281 32 32 PRO CD C 50.036 0.400 1 282 32 32 PRO CA C 65.822 0.400 1 283 32 32 PRO HA H 4.381 0.020 1 284 32 32 PRO CB C 30.877 0.400 1 285 32 32 PRO HB2 H 1.796 0.020 2 286 32 32 PRO HB3 H 2.308 0.020 2 287 32 32 PRO CG C 28.378 0.400 1 288 32 32 PRO HG2 H 1.981 0.020 2 289 32 32 PRO HG3 H 2.098 0.020 2 290 32 32 PRO HD2 H 3.912 0.020 2 291 32 32 PRO HD3 H 3.799 0.020 2 292 32 32 PRO C C 179.873 0.400 1 293 33 33 GLU N N 117.779 0.400 1 294 33 33 GLU H H 7.209 0.020 1 295 33 33 GLU CA C 58.903 0.400 1 296 33 33 GLU HA H 4.072 0.020 1 297 33 33 GLU CB C 30.881 0.400 1 298 33 33 GLU HB2 H 1.883 0.020 2 299 33 33 GLU HB3 H 2.317 0.020 2 300 33 33 GLU CG C 37.358 0.400 1 301 33 33 GLU HG2 H 2.323 0.020 2 302 33 33 GLU HG3 H 2.233 0.020 2 303 33 33 GLU C C 179.538 0.400 1 304 34 34 ARG N N 121.670 0.400 1 305 34 34 ARG H H 8.732 0.020 1 306 34 34 ARG CA C 59.866 0.400 1 307 34 34 ARG HA H 3.789 0.020 1 308 34 34 ARG CB C 29.955 0.400 1 309 34 34 ARG HB2 H 1.938 0.020 2 310 34 34 ARG HB3 H 1.859 0.020 2 311 34 34 ARG CG C 28.147 0.400 1 312 34 34 ARG HG2 H 1.342 0.020 2 313 34 34 ARG HG3 H 1.586 0.020 2 314 34 34 ARG CD C 43.100 0.400 1 315 34 34 ARG HD2 H 3.545 0.020 2 316 34 34 ARG HD3 H 3.269 0.020 2 317 34 34 ARG C C 177.165 0.400 1 318 35 35 ALA N N 120.967 0.400 1 319 35 35 ALA H H 8.152 0.020 1 320 35 35 ALA CA C 55.190 0.400 1 321 35 35 ALA HA H 3.981 0.020 1 322 35 35 ALA CB C 17.885 0.400 1 323 35 35 ALA HB1 H 1.486 0.020 1 324 35 35 ALA HB2 H 1.486 0.020 1 325 35 35 ALA HB3 H 1.486 0.020 1 326 35 35 ALA C C 180.089 0.400 1 327 36 36 HIS N N 118.295 0.400 1 328 36 36 HIS H H 7.990 0.020 1 329 36 36 HIS CA C 59.410 0.400 1 330 36 36 HIS HA H 4.317 0.020 1 331 36 36 HIS CB C 30.634 0.400 1 332 36 36 HIS HB2 H 3.188 0.020 1 333 36 36 HIS HB3 H 3.188 0.020 1 334 36 36 HIS CD2 C 119.735 0.400 1 335 36 36 HIS HD2 H 7.047 0.020 1 336 36 36 HIS C C 177.069 0.400 1 337 37 37 LEU N N 120.686 0.400 1 338 37 37 LEU H H 8.067 0.020 1 339 37 37 LEU CA C 57.843 0.400 1 340 37 37 LEU HA H 4.060 0.020 1 341 37 37 LEU CB C 42.651 0.400 1 342 37 37 LEU HB2 H 1.664 0.020 2 343 37 37 LEU HB3 H 1.732 0.020 2 344 37 37 LEU CG C 26.770 0.400 1 345 37 37 LEU HG H 1.560 0.020 1 346 37 37 LEU CD1 C 24.233 0.400 1 347 37 37 LEU HD11 H 0.963 0.020 2 348 37 37 LEU HD12 H 0.963 0.020 2 349 37 37 LEU HD13 H 0.963 0.020 2 350 37 37 LEU CD2 C 27.313 0.400 1 351 37 37 LEU HD21 H 0.918 0.020 2 352 37 37 LEU HD22 H 0.918 0.020 2 353 37 37 LEU HD23 H 0.918 0.020 2 354 37 37 LEU C C 177.980 0.400 1 355 38 38 ALA N N 119.326 0.400 1 356 38 38 ALA H H 8.436 0.020 1 357 38 38 ALA CA C 55.883 0.400 1 358 38 38 ALA HA H 3.613 0.020 1 359 38 38 ALA CB C 17.519 0.400 1 360 38 38 ALA HB1 H 1.345 0.020 1 361 38 38 ALA HB2 H 1.345 0.020 1 362 38 38 ALA HB3 H 1.345 0.020 1 363 38 38 ALA C C 179.107 0.400 1 364 39 39 LYS N N 116.420 0.400 1 365 39 39 LYS H H 7.674 0.020 1 366 39 39 LYS CA C 59.025 0.400 1 367 39 39 LYS HA H 4.082 0.020 1 368 39 39 LYS CB C 32.119 0.400 1 369 39 39 LYS HB2 H 1.922 0.020 2 370 39 39 LYS HB3 H 1.924 0.020 2 371 39 39 LYS CG C 24.824 0.400 1 372 39 39 LYS HG2 H 1.430 0.020 2 373 39 39 LYS HG3 H 1.545 0.020 2 374 39 39 LYS CD C 28.780 0.400 1 375 39 39 LYS HD2 H 1.694 0.020 1 376 39 39 LYS HD3 H 1.694 0.020 1 377 39 39 LYS CE C 41.780 0.400 1 378 39 39 LYS HE2 H 2.981 0.020 1 379 39 39 LYS HE3 H 2.981 0.020 1 380 39 39 LYS C C 179.897 0.400 1 381 40 40 ASN N N 117.686 0.400 1 382 40 40 ASN H H 8.018 0.020 1 383 40 40 ASN CA C 55.842 0.400 1 384 40 40 ASN HA H 4.372 0.020 1 385 40 40 ASN CB C 38.333 0.400 1 386 40 40 ASN HB2 H 2.763 0.020 2 387 40 40 ASN HB3 H 2.700 0.020 2 388 40 40 ASN ND2 N 110.971 0.400 1 389 40 40 ASN HD21 H 7.290 0.020 2 390 40 40 ASN HD22 H 6.524 0.020 2 391 40 40 ASN C C 176.734 0.400 1 392 41 41 LEU N N 116.045 0.400 1 393 41 41 LEU H H 8.057 0.020 1 394 41 41 LEU CA C 54.536 0.400 1 395 41 41 LEU HA H 4.340 0.020 1 396 41 41 LEU CB C 42.537 0.400 1 397 41 41 LEU HB2 H 1.617 0.020 2 398 41 41 LEU HB3 H 1.427 0.020 2 399 41 41 LEU CG C 26.770 0.400 1 400 41 41 LEU HG H 1.867 0.020 1 401 41 41 LEU CD1 C 26.104 0.400 1 402 41 41 LEU HD11 H 0.719 0.020 2 403 41 41 LEU HD12 H 0.719 0.020 2 404 41 41 LEU HD13 H 0.719 0.020 2 405 41 41 LEU CD2 C 22.707 0.400 1 406 41 41 LEU HD21 H 0.749 0.020 2 407 41 41 LEU HD22 H 0.749 0.020 2 408 41 41 LEU HD23 H 0.749 0.020 2 409 41 41 LEU C C 175.991 0.400 1 410 42 42 LYS N N 117.733 0.400 1 411 42 42 LYS H H 7.904 0.020 1 412 42 42 LYS CA C 57.598 0.400 1 413 42 42 LYS HA H 3.980 0.020 1 414 42 42 LYS CB C 28.293 0.400 1 415 42 42 LYS HB2 H 1.890 0.020 2 416 42 42 LYS HB3 H 2.153 0.020 2 417 42 42 LYS CG C 24.910 0.400 1 418 42 42 LYS HG2 H 1.355 0.020 1 419 42 42 LYS HG3 H 1.355 0.020 1 420 42 42 LYS CD C 29.040 0.400 1 421 42 42 LYS HD2 H 1.720 0.020 2 422 42 42 LYS HD3 H 1.660 0.020 2 423 42 42 LYS CE C 42.113 0.400 1 424 42 42 LYS HE2 H 3.018 0.020 1 425 42 42 LYS HE3 H 3.018 0.020 1 426 42 42 LYS C C 175.008 0.400 1 427 43 43 LEU N N 119.561 0.400 1 428 43 43 LEU H H 8.328 0.020 1 429 43 43 LEU CA C 52.536 0.400 1 430 43 43 LEU HA H 4.868 0.020 1 431 43 43 LEU CB C 47.680 0.400 1 432 43 43 LEU HB2 H 1.226 0.020 2 433 43 43 LEU HB3 H 1.603 0.020 2 434 43 43 LEU CG C 26.438 0.400 1 435 43 43 LEU HG H 1.471 0.020 1 436 43 43 LEU CD1 C 27.600 0.400 1 437 43 43 LEU HD11 H 0.655 0.020 2 438 43 43 LEU HD12 H 0.655 0.020 2 439 43 43 LEU HD13 H 0.655 0.020 2 440 43 43 LEU CD2 C 24.313 0.400 1 441 43 43 LEU HD21 H 0.854 0.020 2 442 43 43 LEU HD22 H 0.854 0.020 2 443 43 43 LEU HD23 H 0.854 0.020 2 444 43 43 LEU C C 176.686 0.400 1 445 44 44 THR N N 109.641 0.400 1 446 44 44 THR H H 8.838 0.020 1 447 44 44 THR CA C 60.292 0.400 1 448 44 44 THR HA H 4.653 0.020 1 449 44 44 THR CB C 70.740 0.400 1 450 44 44 THR HB H 4.784 0.020 1 451 44 44 THR CG2 C 21.702 0.400 1 452 44 44 THR HG21 H 1.283 0.020 1 453 44 44 THR HG22 H 1.283 0.020 1 454 44 44 THR HG23 H 1.283 0.020 1 455 44 44 THR C C 176.351 0.400 1 456 45 45 GLU N N 121.295 0.400 1 457 45 45 GLU H H 9.240 0.020 1 458 45 45 GLU CA C 61.076 0.400 1 459 45 45 GLU HA H 3.642 0.020 1 460 45 45 GLU CB C 29.231 0.400 1 461 45 45 GLU HB2 H 2.044 0.020 2 462 45 45 GLU HB3 H 2.046 0.020 2 463 45 45 GLU CG C 37.976 0.400 1 464 45 45 GLU HG2 H 2.398 0.020 2 465 45 45 GLU HG3 H 2.071 0.020 2 466 45 45 GLU C C 178.627 0.400 1 467 46 46 THR N N 115.248 0.400 1 468 46 46 THR H H 8.143 0.020 1 469 46 46 THR CA C 66.495 0.400 1 470 46 46 THR HA H 3.903 0.020 1 471 46 46 THR CB C 68.821 0.400 1 472 46 46 THR HB H 4.060 0.020 1 473 46 46 THR CG2 C 21.983 0.400 1 474 46 46 THR HG21 H 1.251 0.020 1 475 46 46 THR HG22 H 1.251 0.020 1 476 46 46 THR HG23 H 1.251 0.020 1 477 46 46 THR C C 175.128 0.400 1 478 47 47 GLN N N 120.264 0.400 1 479 47 47 GLN H H 8.052 0.020 1 480 47 47 GLN CA C 59.662 0.400 1 481 47 47 GLN HA H 3.958 0.020 1 482 47 47 GLN CB C 29.956 0.400 1 483 47 47 GLN HB2 H 2.581 0.020 2 484 47 47 GLN HB3 H 1.826 0.020 2 485 47 47 GLN CG C 35.627 0.400 1 486 47 47 GLN HG2 H 2.548 0.020 2 487 47 47 GLN HG3 H 2.403 0.020 2 488 47 47 GLN NE2 N 112.233 0.400 1 489 47 47 GLN HE21 H 6.907 0.020 2 490 47 47 GLN HE22 H 7.667 0.020 2 491 47 47 GLN C C 179.658 0.400 1 492 48 48 VAL N N 118.717 0.400 1 493 48 48 VAL H H 7.683 0.020 1 494 48 48 VAL CA C 67.457 0.400 1 495 48 48 VAL HA H 3.629 0.020 1 496 48 48 VAL CB C 32.062 0.400 1 497 48 48 VAL HB H 2.164 0.020 1 498 48 48 VAL CG1 C 23.571 0.400 1 499 48 48 VAL HG11 H 0.998 0.020 2 500 48 48 VAL HG12 H 0.998 0.020 2 501 48 48 VAL HG13 H 0.998 0.020 2 502 48 48 VAL CG2 C 23.791 0.400 1 503 48 48 VAL HG21 H 0.952 0.020 2 504 48 48 VAL HG22 H 0.952 0.020 2 505 48 48 VAL HG23 H 0.952 0.020 2 506 48 48 VAL C C 176.518 0.400 1 507 49 49 LYS N N 121.108 0.400 1 508 49 49 LYS H H 8.540 0.020 1 509 49 49 LYS CA C 59.984 0.400 1 510 49 49 LYS HA H 4.328 0.020 1 511 49 49 LYS CB C 33.101 0.400 1 512 49 49 LYS HB2 H 2.127 0.020 2 513 49 49 LYS HB3 H 1.881 0.020 2 514 49 49 LYS CG C 24.910 0.400 1 515 49 49 LYS HG2 H 1.571 0.020 2 516 49 49 LYS HG3 H 1.398 0.020 2 517 49 49 LYS CD C 29.385 0.400 1 518 49 49 LYS HD2 H 1.703 0.020 1 519 49 49 LYS HD3 H 1.702 0.020 1 520 49 49 LYS CE C 42.171 0.400 1 521 49 49 LYS HE2 H 2.979 0.020 1 522 49 49 LYS HE3 H 2.979 0.020 1 523 49 49 LYS C C 179.849 0.400 1 524 50 50 ILE N N 119.983 0.400 1 525 50 50 ILE H H 8.689 0.020 1 526 50 50 ILE CA C 64.046 0.400 1 527 50 50 ILE HA H 3.773 0.020 1 528 50 50 ILE CB C 37.639 0.400 1 529 50 50 ILE HB H 1.936 0.020 1 530 50 50 ILE CG2 C 17.215 0.400 1 531 50 50 ILE HG21 H 0.914 0.020 1 532 50 50 ILE HG22 H 0.914 0.020 1 533 50 50 ILE HG23 H 0.914 0.020 1 534 50 50 ILE CG1 C 29.134 0.400 1 535 50 50 ILE HG12 H 1.289 0.020 2 536 50 50 ILE HG13 H 1.692 0.020 2 537 50 50 ILE CD1 C 12.547 0.400 1 538 50 50 ILE HD11 H 0.797 0.020 1 539 50 50 ILE HD12 H 0.797 0.020 1 540 50 50 ILE HD13 H 0.797 0.020 1 541 50 50 ILE C C 177.477 0.400 1 542 51 51 TRP N N 121.670 0.400 1 543 51 51 TRP H H 8.265 0.020 1 544 51 51 TRP CA C 63.117 0.400 1 545 51 51 TRP HA H 4.017 0.020 1 546 51 51 TRP CB C 29.174 0.400 1 547 51 51 TRP HB2 H 3.503 0.020 2 548 51 51 TRP HB3 H 3.291 0.020 2 549 51 51 TRP CD1 C 127.123 0.400 1 550 51 51 TRP CE3 C 121.202 0.400 1 551 51 51 TRP NE1 N 128.495 0.400 1 552 51 51 TRP HD1 H 7.141 0.020 1 553 51 51 TRP HE3 H 6.969 0.020 1 554 51 51 TRP CZ3 C 120.869 0.400 1 555 51 51 TRP CZ2 C 114.117 0.400 1 556 51 51 TRP HE1 H 9.950 0.020 1 557 51 51 TRP HZ3 H 5.718 0.020 1 558 51 51 TRP CH2 C 123.506 0.400 1 559 51 51 TRP HZ2 H 7.250 0.020 1 560 51 51 TRP HH2 H 6.443 0.020 1 561 51 51 TRP C C 179.634 0.400 1 562 52 52 PHE N N 119.279 0.400 1 563 52 52 PHE H H 8.937 0.020 1 564 52 52 PHE CA C 63.312 0.400 1 565 52 52 PHE HA H 3.756 0.020 1 566 52 52 PHE CB C 39.639 0.400 1 567 52 52 PHE HB2 H 3.274 0.020 2 568 52 52 PHE HB3 H 3.531 0.020 2 569 52 52 PHE CD1 C 131.446 0.400 1 570 52 52 PHE HD1 H 7.746 0.020 1 571 52 52 PHE CE1 C 131.873 0.400 1 572 52 52 PHE HE1 H 7.529 0.020 1 573 52 52 PHE CZ C 59.075 0.400 1 574 52 52 PHE HZ H 7.178 0.020 1 575 52 52 PHE CE2 C 132.278 0.400 1 576 52 52 PHE HE2 H 7.529 0.020 1 577 52 52 PHE CD2 C 131.979 0.400 1 578 52 52 PHE HD2 H 7.746 0.020 1 579 52 52 PHE C C 177.429 0.400 1 580 53 53 GLN N N 118.154 0.400 1 581 53 53 GLN H H 8.034 0.020 1 582 53 53 GLN CA C 59.149 0.400 1 583 53 53 GLN HA H 3.937 0.020 1 584 53 53 GLN CB C 28.538 0.400 1 585 53 53 GLN HB2 H 2.150 0.020 2 586 53 53 GLN HB3 H 2.218 0.020 2 587 53 53 GLN CG C 33.720 0.400 1 588 53 53 GLN HG2 H 2.438 0.020 2 589 53 53 GLN HG3 H 2.368 0.020 2 590 53 53 GLN NE2 N 111.447 0.400 1 591 53 53 GLN HE21 H 6.932 0.020 2 592 53 53 GLN HE22 H 7.502 0.020 2 593 53 53 GLN C C 178.316 0.400 1 594 54 54 ASN N N 117.451 0.400 1 595 54 54 ASN H H 8.294 0.020 1 596 54 54 ASN CA C 55.108 0.400 1 597 54 54 ASN HA H 4.355 0.020 1 598 54 54 ASN CB C 37.681 0.400 1 599 54 54 ASN HB2 H 2.475 0.020 2 600 54 54 ASN HB3 H 2.649 0.020 2 601 54 54 ASN ND2 N 112.830 0.400 1 602 54 54 ASN HD21 H 7.487 0.020 2 603 54 54 ASN HD22 H 6.906 0.020 2 604 54 54 ASN C C 177.261 0.400 1 605 55 55 ARG N N 122.795 0.400 1 606 55 55 ARG H H 8.075 0.020 1 607 55 55 ARG CA C 56.087 0.400 1 608 55 55 ARG HA H 3.431 0.020 1 609 55 55 ARG CB C 28.406 0.400 1 610 55 55 ARG HB2 H 0.650 0.020 2 611 55 55 ARG HB3 H -0.278 0.020 2 612 55 55 ARG CG C 23.540 0.400 1 613 55 55 ARG HG2 H -0.283 0.020 2 614 55 55 ARG HG3 H -0.438 0.020 2 615 55 55 ARG CD C 40.778 0.400 1 616 55 55 ARG HD2 H 2.407 0.020 2 617 55 55 ARG HD3 H 1.971 0.020 2 618 55 55 ARG C C 178.891 0.400 1 619 56 56 ARG N N 117.779 0.400 1 620 56 56 ARG H H 7.746 0.020 1 621 56 56 ARG CA C 59.512 0.400 1 622 56 56 ARG HA H 4.080 0.020 1 623 56 56 ARG CB C 31.630 0.400 1 624 56 56 ARG HB2 H 1.721 0.020 2 625 56 56 ARG HB3 H 2.036 0.020 2 626 56 56 ARG CG C 30.335 0.400 1 627 56 56 ARG HG2 H 2.198 0.020 2 628 56 56 ARG HG3 H 1.453 0.020 2 629 56 56 ARG CD C 43.431 0.400 1 630 56 56 ARG HD2 H 2.712 0.020 2 631 56 56 ARG HD3 H 2.843 0.020 2 632 56 56 ARG C C 178.292 0.400 1 633 57 57 TYR N N 119.045 0.400 1 634 57 57 TYR H H 7.564 0.020 1 635 57 57 TYR CA C 59.025 0.400 1 636 57 57 TYR HA H 4.438 0.020 1 637 57 57 TYR CB C 37.924 0.400 1 638 57 57 TYR HB2 H 3.094 0.020 2 639 57 57 TYR HB3 H 3.166 0.020 2 640 57 57 TYR CD1 C 132.894 0.400 1 641 57 57 TYR HD1 H 7.145 0.020 1 642 57 57 TYR CE1 C 117.877 0.400 1 643 57 57 TYR HE1 H 6.815 0.020 1 644 57 57 TYR CE2 C 117.910 0.400 1 645 57 57 TYR HE2 H 6.815 0.020 1 646 57 57 TYR CD2 C 133.123 0.400 1 647 57 57 TYR HD2 H 7.145 0.020 1 648 57 57 TYR C C 176.662 0.400 1 649 58 58 LYS N N 119.795 0.400 1 650 58 58 LYS H H 7.679 0.020 1 651 58 58 LYS CA C 57.477 0.400 1 652 58 58 LYS HA H 4.108 0.020 1 653 58 58 LYS CB C 32.425 0.400 1 654 58 58 LYS HB2 H 1.802 0.020 2 655 58 58 LYS HB3 H 1.731 0.020 2 656 58 58 LYS CG C 24.851 0.400 1 657 58 58 LYS HG2 H 1.360 0.020 2 658 58 58 LYS HG3 H 1.454 0.020 2 659 58 58 LYS CD C 29.097 0.400 1 660 58 58 LYS HD2 H 1.540 0.020 1 661 58 58 LYS HD3 H 1.540 0.020 1 662 58 58 LYS CE C 41.780 0.400 1 663 58 58 LYS HE2 H 2.870 0.020 1 664 58 58 LYS HE3 H 2.870 0.020 1 665 58 58 LYS C C 176.974 0.400 1 666 59 59 THR N N 113.002 0.400 1 667 59 59 THR H H 7.724 0.020 1 668 59 59 THR CA C 62.827 0.400 1 669 59 59 THR HA H 4.261 0.020 1 670 59 59 THR CB C 69.657 0.400 1 671 59 59 THR HB H 4.282 0.020 1 672 59 59 THR CG2 C 21.730 0.400 1 673 59 59 THR HG21 H 1.294 0.020 1 674 59 59 THR HG22 H 1.294 0.020 1 675 59 59 THR HG23 H 1.294 0.020 1 676 59 59 THR C C 174.600 0.400 1 677 60 60 LYS N N 123.029 0.400 1 678 60 60 LYS H H 7.983 0.020 1 679 60 60 LYS CA C 56.500 0.400 1 680 60 60 LYS HA H 4.264 0.020 1 681 60 60 LYS CB C 32.758 0.400 1 682 60 60 LYS HB2 H 1.835 0.020 2 683 60 60 LYS HB3 H 1.778 0.020 2 684 60 60 LYS CG C 24.658 0.400 1 685 60 60 LYS HG2 H 1.426 0.020 1 686 60 60 LYS HG3 H 1.427 0.020 1 687 60 60 LYS CD C 28.780 0.400 1 688 60 60 LYS HD2 H 1.672 0.020 2 689 60 60 LYS HD3 H 1.670 0.020 2 690 60 60 LYS CE C 42.171 0.400 1 691 60 60 LYS HE2 H 2.982 0.020 1 692 60 60 LYS HE3 H 2.983 0.020 1 693 60 60 LYS C C 176.460 0.400 1 694 61 61 ARG N N 121.811 0.400 1 695 61 61 ARG H H 8.173 0.020 1 696 61 61 ARG CA C 56.374 0.400 1 697 61 61 ARG HA H 4.243 0.020 1 698 61 61 ARG CB C 30.538 0.400 1 699 61 61 ARG HB2 H 1.811 0.020 2 700 61 61 ARG HB3 H 1.727 0.020 2 701 61 61 ARG CG C 27.310 0.400 1 702 61 61 ARG HG2 H 1.596 0.020 1 703 61 61 ARG HG3 H 1.595 0.020 1 704 61 61 ARG CD C 43.258 0.400 1 705 61 61 ARG HD2 H 3.141 0.020 1 706 61 61 ARG HD3 H 3.141 0.020 1 707 61 61 ARG C C 176.111 0.400 1 708 62 62 LYS N N 122.701 0.400 1 709 62 62 LYS H H 8.301 0.020 1 710 62 62 LYS CA C 56.574 0.400 1 711 62 62 LYS HA H 4.259 0.020 1 712 62 62 LYS CB C 32.701 0.400 1 713 62 62 LYS HB2 H 1.828 0.020 2 714 62 62 LYS HB3 H 1.775 0.020 2 715 62 62 LYS CG C 24.910 0.400 1 716 62 62 LYS HG2 H 1.433 0.020 1 717 62 62 LYS HG3 H 1.433 0.020 1 718 62 62 LYS CD C 28.780 0.400 1 719 62 62 LYS HD2 H 1.670 0.020 1 720 62 62 LYS HD3 H 1.669 0.020 1 721 62 62 LYS CE C 42.113 0.400 1 722 62 62 LYS HE2 H 2.983 0.020 2 723 62 62 LYS HE3 H 2.986 0.020 2 724 62 62 LYS C C 176.279 0.400 1 725 63 63 GLN N N 121.717 0.400 1 726 63 63 GLN H H 8.375 0.020 1 727 63 63 GLN CA C 55.965 0.400 1 728 63 63 GLN HA H 4.314 0.020 1 729 63 63 GLN CB C 29.354 0.400 1 730 63 63 GLN HB2 H 2.077 0.020 2 731 63 63 GLN HB3 H 1.996 0.020 2 732 63 63 GLN CG C 33.720 0.400 1 733 63 63 GLN HG2 H 2.358 0.020 2 734 63 63 GLN HG3 H 2.360 0.020 2 735 63 63 GLN NE2 N 112.442 0.400 1 736 63 63 GLN HE21 H 7.532 0.020 2 737 63 63 GLN HE22 H 6.870 0.020 2 738 63 63 GLN C C 175.679 0.400 1 739 64 64 LEU N N 123.545 0.400 1 740 64 64 LEU H H 8.384 0.020 1 741 64 64 LEU CA C 55.190 0.400 1 742 64 64 LEU HA H 4.374 0.020 1 743 64 64 LEU CB C 42.383 0.400 1 744 64 64 LEU HB2 H 1.661 0.020 2 745 64 64 LEU HB3 H 1.617 0.020 2 746 64 64 LEU CG C 26.770 0.400 1 747 64 64 LEU HG H 1.639 0.020 1 748 64 64 LEU CD1 C 25.325 0.400 1 749 64 64 LEU HD11 H 0.906 0.020 2 750 64 64 LEU HD12 H 0.906 0.020 2 751 64 64 LEU HD13 H 0.906 0.020 2 752 64 64 LEU CD2 C 23.254 0.400 1 753 64 64 LEU HD21 H 0.848 0.020 2 754 64 64 LEU HD22 H 0.848 0.020 2 755 64 64 LEU HD23 H 0.848 0.020 2 756 64 64 LEU C C 177.453 0.400 1 757 65 65 SER N N 116.279 0.400 1 758 65 65 SER H H 8.354 0.020 1 759 65 65 SER CA C 58.536 0.400 1 760 65 65 SER HA H 4.435 0.020 1 761 65 65 SER CB C 63.719 0.400 1 762 65 65 SER HB2 H 3.930 0.020 2 763 65 65 SER HB3 H 3.868 0.020 2 764 65 65 SER C C 174.530 0.400 1 765 66 66 SER N N 117.123 0.400 1 766 66 66 SER H H 8.280 0.020 1 767 66 66 SER CA C 58.332 0.400 1 768 66 66 SER HA H 4.451 0.020 1 769 66 66 SER CB C 63.842 0.400 1 770 66 66 SER HB2 H 3.942 0.020 2 771 66 66 SER HB3 H 3.867 0.020 2 772 66 66 SER C C 174.530 0.400 1 773 67 67 GLU N N 122.420 0.400 1 774 67 67 GLU H H 8.399 0.020 1 775 67 67 GLU CA C 56.577 0.400 1 776 67 67 GLU HA H 4.313 0.020 1 777 67 67 GLU CB C 29.909 0.400 1 778 67 67 GLU HB2 H 2.086 0.020 2 779 67 67 GLU HB3 H 1.959 0.020 2 780 67 67 GLU CG C 36.010 0.400 1 781 67 67 GLU HG2 H 2.280 0.020 2 782 67 67 GLU HG3 H 2.245 0.020 2 783 67 67 GLU C C 176.159 0.400 1 784 68 68 LEU N N 122.186 0.400 1 785 68 68 LEU H H 8.143 0.020 1 786 68 68 LEU CA C 54.945 0.400 1 787 68 68 LEU HA H 4.363 0.020 1 788 68 68 LEU CB C 42.415 0.400 1 789 68 68 LEU HB2 H 1.636 0.020 2 790 68 68 LEU HB3 H 1.631 0.020 2 791 68 68 LEU CG C 26.770 0.400 1 792 68 68 LEU HG H 1.615 0.020 1 793 68 68 LEU CD1 C 23.202 0.400 1 794 68 68 LEU HD11 H 0.861 0.020 2 795 68 68 LEU HD12 H 0.861 0.020 2 796 68 68 LEU HD13 H 0.861 0.020 2 797 68 68 LEU CD2 C 23.149 0.400 1 798 68 68 LEU HD21 H 0.858 0.020 2 799 68 68 LEU HD22 H 0.858 0.020 2 800 68 68 LEU HD23 H 0.858 0.020 2 801 68 68 LEU C C 176.638 0.400 1 802 69 69 GLY N N 115.342 0.400 1 803 69 69 GLY H H 7.900 0.020 1 804 69 69 GLY CA C 45.950 0.400 1 805 69 69 GLY HA2 H 3.745 0.020 1 806 69 69 GLY HA3 H 3.746 0.020 1 stop_ save_