save_polymer _Saveframe_category monomeric_polymer ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; MGHHHHHHSHSDNNTIFVQG LGENVTIESVADYFKQIGII KTNKKTGQPMINLYTDRETG KLKGEATVSFDDPPSAKAAI DWFDGKEFSGNPIKVSFAT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLY 3 3 HIS 4 4 HIS 6 6 HIS 7 7 HIS 8 8 HIS 9 9 SER 11 11 SER 12 12 ASP 13 13 ASN 14 14 ASN 16 16 ILE 17 17 PHE 18 18 VAL 19 19 GLN 21 21 LEU 22 22 GLY 23 23 GLU 24 24 ASN 26 26 THR 27 27 ILE 28 28 GLU 29 29 SER 31 31 ALA 32 32 ASP 33 33 TYR 34 34 PHE 36 36 GLN 37 37 ILE 38 38 GLY 39 39 ILE 41 41 LYS 42 42 THR 43 43 ASN 44 44 LYS 46 46 THR 47 47 GLY 48 48 GLN 49 49 PRO 51 51 ILE 52 52 ASN 53 53 LEU 54 54 TYR 56 56 ASP 57 57 ARG 58 58 GLU 59 59 THR 61 61 LYS 62 62 LEU 63 63 LYS 64 64 GLY 66 66 ALA 67 67 THR 68 68 VAL 69 69 SER 71 71 ASP 72 72 ASP 73 73 PRO 74 74 PRO 76 76 ALA 77 77 LYS 78 78 ALA 79 79 ALA 81 81 ASP 82 82 TRP 83 83 PHE 84 84 ASP 86 86 LYS 87 87 GLU 88 88 PHE 89 89 SER 91 91 ASN 92 92 PRO 93 93 ILE 94 94 LYS 96 96 SER 97 97 PHE 98 98 ALA 99 99 THR stop_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 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 11 11 SER CA C 58.373 0.400 1 2 11 11 SER HA H 4.359 0.020 1 3 11 11 SER CB C 63.267 0.400 1 4 11 11 SER HB2 H 3.845 0.020 2 5 11 11 SER HB3 H 3.788 0.020 2 6 11 11 SER C C 173.819 0.400 1 7 12 12 ASP N N 121.370 0.400 1 8 12 12 ASP H H 8.228 0.020 1 9 12 12 ASP CA C 53.736 0.400 1 10 12 12 ASP HA H 4.603 0.020 1 11 12 12 ASP CB C 41.011 0.400 1 12 12 12 ASP HB2 H 2.665 0.020 2 13 12 12 ASP HB3 H 2.624 0.020 2 14 12 12 ASP C C 175.254 0.400 1 15 13 13 ASN N N 119.082 0.400 1 16 13 13 ASN H H 8.092 0.020 1 17 13 13 ASN CA C 53.237 0.400 1 18 13 13 ASN HA H 4.617 0.020 1 19 13 13 ASN CB C 38.302 0.400 1 20 13 13 ASN HB2 H 2.526 0.020 2 21 13 13 ASN HB3 H 2.714 0.020 2 22 13 13 ASN ND2 N 110.912 0.400 1 23 13 13 ASN HD21 H 7.019 0.020 2 24 13 13 ASN HD22 H 7.268 0.020 2 25 13 13 ASN C C 174.172 0.400 1 26 14 14 ASN N N 118.497 0.400 1 27 14 14 ASN H H 8.390 0.020 1 28 14 14 ASN CA C 52.973 0.400 1 29 14 14 ASN HA H 4.898 0.020 1 30 14 14 ASN CB C 38.338 0.400 1 31 14 14 ASN HB2 H 3.491 0.020 2 32 14 14 ASN HB3 H 2.519 0.020 2 33 14 14 ASN ND2 N 112.953 0.400 1 34 14 14 ASN HD21 H 7.928 0.020 2 35 14 14 ASN HD22 H 7.208 0.020 2 36 14 14 ASN C C 174.942 0.400 1 37 15 15 THR N N 118.651 0.400 1 38 15 15 THR H H 8.455 0.020 1 39 15 15 THR CA C 61.970 0.400 1 40 15 15 THR HA H 5.536 0.020 1 41 15 15 THR CB C 70.917 0.400 1 42 15 15 THR HB H 4.129 0.020 1 43 15 15 THR HG2 H 1.156 0.020 1 44 15 15 THR CG2 C 20.929 0.400 1 45 15 15 THR C C 173.486 0.400 1 46 16 16 ILE N N 118.715 0.400 1 47 16 16 ILE H H 8.813 0.020 1 48 16 16 ILE CA C 59.047 0.400 1 49 16 16 ILE HA H 5.183 0.020 1 50 16 16 ILE CB C 39.621 0.400 1 51 16 16 ILE HB H 1.858 0.020 1 52 16 16 ILE HG2 H 0.830 0.020 1 53 16 16 ILE CG2 C 18.727 0.400 1 54 16 16 ILE CG1 C 26.039 0.400 1 55 16 16 ILE HG12 H 1.289 0.020 2 56 16 16 ILE HG13 H 1.218 0.020 2 57 16 16 ILE HD1 H 0.256 0.020 1 58 16 16 ILE CD1 C 13.477 0.400 1 59 16 16 ILE C C 173.444 0.400 1 60 17 17 PHE N N 123.742 0.400 1 61 17 17 PHE H H 9.540 0.020 1 62 17 17 PHE CA C 55.055 0.400 1 63 17 17 PHE HA H 5.406 0.020 1 64 17 17 PHE CB C 41.617 0.400 1 65 17 17 PHE HB2 H 2.820 0.020 2 66 17 17 PHE HB3 H 2.709 0.020 2 67 17 17 PHE CD1 C 131.484 0.400 1 68 17 17 PHE HD1 H 7.109 0.020 1 69 17 17 PHE CE1 C 131.287 0.400 1 70 17 17 PHE HE1 H 7.014 0.020 1 71 17 17 PHE CZ C 129.398 0.400 1 72 17 17 PHE HZ H 7.034 0.020 1 73 17 17 PHE CE2 C 131.058 0.400 1 74 17 17 PHE HE2 H 7.014 0.020 1 75 17 17 PHE CD2 C 131.378 0.400 1 76 17 17 PHE HD2 H 7.109 0.020 1 77 17 17 PHE C C 173.340 0.400 1 78 18 18 VAL N N 127.849 0.400 1 79 18 18 VAL H H 8.936 0.020 1 80 18 18 VAL CA C 59.546 0.400 1 81 18 18 VAL HA H 4.958 0.020 1 82 18 18 VAL CB C 34.488 0.400 1 83 18 18 VAL HB H 1.637 0.020 1 84 18 18 VAL HG1 H 0.870 0.020 2 85 18 18 VAL HG2 H 0.672 0.020 2 86 18 18 VAL CG1 C 22.072 0.400 1 87 18 18 VAL CG2 C 21.302 0.400 1 88 18 18 VAL C C 173.382 0.400 1 89 19 19 GLN N N 122.180 0.400 1 90 19 19 GLN H H 8.724 0.020 1 91 19 19 GLN CA C 53.701 0.400 1 92 19 19 GLN HA H 4.758 0.020 1 93 19 19 GLN CB C 33.989 0.400 1 94 19 19 GLN HB2 H 2.112 0.020 2 95 19 19 GLN HB3 H 1.759 0.020 2 96 19 19 GLN CG C 35.048 0.400 1 97 19 19 GLN HG2 H 1.974 0.020 2 98 19 19 GLN HG3 H 1.647 0.020 2 99 19 19 GLN NE2 N 113.516 0.400 1 100 19 19 GLN HE21 H 7.948 0.020 2 101 19 19 GLN HE22 H 7.009 0.020 2 102 19 19 GLN C C 174.713 0.400 1 103 20 20 GLY N N 109.032 0.400 1 104 20 20 GLY H H 8.213 0.020 1 105 20 20 GLY CA C 45.075 0.400 1 106 20 20 GLY HA2 H 3.736 0.020 2 107 20 20 GLY HA3 H 4.531 0.020 2 108 20 20 GLY C C 174.921 0.400 1 109 21 21 LEU N N 117.629 0.400 1 110 21 21 LEU H H 8.468 0.020 1 111 21 21 LEU CA C 55.376 0.400 1 112 21 21 LEU HA H 3.690 0.020 1 113 21 21 LEU CB C 42.222 0.400 1 114 21 21 LEU HB2 H 1.156 0.020 2 115 21 21 LEU HB3 H 1.154 0.020 2 116 21 21 LEU CG C 26.054 0.400 1 117 21 21 LEU HG H 1.101 0.020 1 118 21 21 LEU HD1 H 0.281 0.020 2 119 21 21 LEU HD2 H -0.186 0.020 2 120 21 21 LEU CD1 C 26.054 0.400 1 121 21 21 LEU CD2 C 21.306 0.400 1 122 21 21 LEU C C 176.190 0.400 1 123 22 22 GLY N N 104.722 0.400 1 124 22 22 GLY H H 7.995 0.020 1 125 22 22 GLY CA C 43.684 0.400 1 126 22 22 GLY HA2 H 3.775 0.020 2 127 22 22 GLY HA3 H 4.107 0.020 2 128 22 22 GLY C C 172.550 0.400 1 129 23 23 GLU N N 113.440 0.400 1 130 23 23 GLU H H 8.114 0.020 1 131 23 23 GLU CA C 56.909 0.400 1 132 23 23 GLU HA H 4.113 0.020 1 133 23 23 GLU CB C 30.218 0.400 1 134 23 23 GLU HB2 H 2.004 0.020 2 135 23 23 GLU HB3 H 2.059 0.020 2 136 23 23 GLU CG C 35.845 0.400 1 137 23 23 GLU HG2 H 2.336 0.020 2 138 23 23 GLU HG3 H 2.252 0.020 2 139 23 23 GLU C C 176.398 0.400 1 140 24 24 ASN N N 116.515 0.400 1 141 24 24 ASN H H 8.390 0.020 1 142 24 24 ASN CA C 52.061 0.400 1 143 24 24 ASN HA H 4.946 0.020 1 144 24 24 ASN CB C 38.338 0.400 1 145 24 24 ASN HB2 H 2.910 0.020 2 146 24 24 ASN HB3 H 2.721 0.020 2 147 24 24 ASN ND2 N 113.382 0.400 1 148 24 24 ASN HD21 H 6.995 0.020 2 149 24 24 ASN HD22 H 7.630 0.020 2 150 24 24 ASN C C 174.443 0.400 1 151 25 25 VAL N N 118.188 0.400 1 152 25 25 VAL H H 6.842 0.020 1 153 25 25 VAL CA C 61.578 0.400 1 154 25 25 VAL HA H 4.148 0.020 1 155 25 25 VAL CB C 32.180 0.400 1 156 25 25 VAL HB H 1.992 0.020 1 157 25 25 VAL HG1 H 0.792 0.020 2 158 25 25 VAL HG2 H 0.818 0.020 2 159 25 25 VAL CG1 C 21.068 0.400 1 160 25 25 VAL CG2 C 22.472 0.400 1 161 25 25 VAL C C 172.633 0.400 1 162 26 26 THR N N 111.477 0.400 1 163 26 26 THR H H 7.302 0.020 1 164 26 26 THR CA C 58.370 0.400 1 165 26 26 THR HA H 4.717 0.020 1 166 26 26 THR CB C 72.735 0.400 1 167 26 26 THR HB H 4.683 0.020 1 168 26 26 THR HG2 H 1.265 0.020 1 169 26 26 THR CG2 C 21.582 0.400 1 170 26 26 THR C C 174.983 0.400 1 171 27 27 ILE N N 122.122 0.400 1 172 27 27 ILE H H 9.071 0.020 1 173 27 27 ILE CA C 65.320 0.400 1 174 27 27 ILE HA H 3.513 0.020 1 175 27 27 ILE CB C 37.410 0.400 1 176 27 27 ILE HB H 1.866 0.020 1 177 27 27 ILE HG2 H 0.928 0.020 1 178 27 27 ILE CG2 C 16.986 0.400 1 179 27 27 ILE CG1 C 28.794 0.400 1 180 27 27 ILE HG12 H 1.658 0.020 2 181 27 27 ILE HG13 H 1.160 0.020 2 182 27 27 ILE HD1 H 0.948 0.020 1 183 27 27 ILE CD1 C 12.611 0.400 1 184 27 27 ILE C C 177.125 0.400 1 185 28 28 GLU N N 118.072 0.400 1 186 28 28 GLU H H 8.800 0.020 1 187 28 28 GLU CA C 60.183 0.400 1 188 28 28 GLU HA H 3.981 0.020 1 189 28 28 GLU CB C 28.535 0.400 1 190 28 28 GLU HB2 H 2.076 0.020 2 191 28 28 GLU HB3 H 1.977 0.020 2 192 28 28 GLU CG C 36.840 0.400 1 193 28 28 GLU HG2 H 2.263 0.020 2 194 28 28 GLU HG3 H 2.466 0.020 2 195 28 28 GLU C C 178.498 0.400 1 196 29 29 SER N N 115.789 0.400 1 197 29 29 SER H H 8.229 0.020 1 198 29 29 SER CA C 61.007 0.400 1 199 29 29 SER HA H 4.385 0.020 1 200 29 29 SER CB C 62.576 0.400 1 201 29 29 SER HB2 H 4.007 0.020 2 202 29 29 SER HB3 H 4.077 0.020 2 203 29 29 SER C C 177.853 0.400 1 204 30 30 VAL N N 124.773 0.400 1 205 30 30 VAL H H 7.970 0.020 1 206 30 30 VAL CA C 66.889 0.400 1 207 30 30 VAL HA H 3.746 0.020 1 208 30 30 VAL CB C 31.351 0.400 1 209 30 30 VAL HB H 2.192 0.020 1 210 30 30 VAL HG1 H 0.841 0.020 2 211 30 30 VAL HG2 H 0.847 0.020 2 212 30 30 VAL CG1 C 22.509 0.400 1 213 30 30 VAL CG2 C 24.204 0.400 1 214 30 30 VAL C C 177.271 0.400 1 215 31 31 ALA N N 123.105 0.400 1 216 31 31 ALA H H 8.704 0.020 1 217 31 31 ALA CA C 55.517 0.400 1 218 31 31 ALA HA H 3.891 0.020 1 219 31 31 ALA HB H 1.463 0.020 1 220 31 31 ALA CB C 17.520 0.400 1 221 31 31 ALA C C 179.288 0.400 1 222 32 32 ASP N N 115.329 0.400 1 223 32 32 ASP H H 8.312 0.020 1 224 32 32 ASP CA C 56.979 0.400 1 225 32 32 ASP HA H 4.303 0.020 1 226 32 32 ASP CB C 40.868 0.400 1 227 32 32 ASP HB2 H 2.755 0.020 2 228 32 32 ASP HB3 H 2.622 0.020 2 229 32 32 ASP C C 177.209 0.400 1 230 33 33 TYR N N 119.113 0.400 1 231 33 33 TYR H H 7.529 0.020 1 232 33 33 TYR CA C 60.734 0.400 1 233 33 33 TYR HA H 4.201 0.020 1 234 33 33 TYR CB C 39.799 0.400 1 235 33 33 TYR HB2 H 3.092 0.020 2 236 33 33 TYR HB3 H 2.817 0.020 2 237 33 33 TYR CD1 C 132.413 0.400 1 238 33 33 TYR HD1 H 5.845 0.020 1 239 33 33 TYR CE1 C 119.058 0.400 1 240 33 33 TYR HE1 H 6.220 0.020 1 241 33 33 TYR CE2 C 118.886 0.400 1 242 33 33 TYR HE2 H 6.220 0.020 1 243 33 33 TYR CD2 C 132.425 0.400 1 244 33 33 TYR HD2 H 5.845 0.020 1 245 33 33 TYR C C 177.458 0.400 1 246 34 34 PHE N N 112.447 0.400 1 247 34 34 PHE H H 7.985 0.020 1 248 34 34 PHE CA C 61.554 0.400 1 249 34 34 PHE HA H 4.333 0.020 1 250 34 34 PHE CB C 39.728 0.400 1 251 34 34 PHE HB2 H 3.414 0.020 2 252 34 34 PHE HB3 H 2.771 0.020 2 253 34 34 PHE CD1 C 131.908 0.400 1 254 34 34 PHE HD1 H 7.428 0.020 1 255 34 34 PHE CE1 C 130.249 0.400 1 256 34 34 PHE HE1 H 6.879 0.020 1 257 34 34 PHE CZ C 129.160 0.400 1 258 34 34 PHE HZ H 6.890 0.020 1 259 34 34 PHE CE2 C 130.237 0.400 1 260 34 34 PHE HE2 H 6.879 0.020 1 261 34 34 PHE CD2 C 131.991 0.400 1 262 34 34 PHE HD2 H 7.428 0.020 1 263 34 34 PHE C C 177.250 0.400 1 264 35 35 LYS N N 118.816 0.400 1 265 35 35 LYS H H 8.345 0.020 1 266 35 35 LYS CA C 57.978 0.400 1 267 35 35 LYS HA H 4.914 0.020 1 268 35 35 LYS CB C 31.030 0.400 1 269 35 35 LYS HB2 H 2.049 0.020 2 270 35 35 LYS HB3 H 2.160 0.020 2 271 35 35 LYS CG C 23.829 0.400 1 272 35 35 LYS HG2 H 1.762 0.020 2 273 35 35 LYS HG3 H 1.266 0.020 2 274 35 35 LYS CD C 29.742 0.400 1 275 35 35 LYS HD2 H 1.742 0.020 2 276 35 35 LYS HD3 H 1.685 0.020 2 277 35 35 LYS CE C 42.015 0.400 1 278 35 35 LYS HE2 H 3.018 0.020 2 279 35 35 LYS HE3 H 3.018 0.020 2 280 35 35 LYS C C 176.689 0.400 1 281 36 36 GLN N N 116.163 0.400 1 282 36 36 GLN H H 7.505 0.020 1 283 36 36 GLN CA C 57.336 0.400 1 284 36 36 GLN HA H 4.127 0.020 1 285 36 36 GLN CB C 29.640 0.400 1 286 36 36 GLN HB2 H 2.110 0.020 2 287 36 36 GLN HB3 H 2.014 0.020 2 288 36 36 GLN CG C 33.993 0.400 1 289 36 36 GLN HG2 H 2.421 0.020 2 290 36 36 GLN HG3 H 2.304 0.020 2 291 36 36 GLN NE2 N 111.842 0.400 1 292 36 36 GLN HE21 H 6.783 0.020 2 293 36 36 GLN HE22 H 7.629 0.020 2 294 36 36 GLN C C 176.502 0.400 1 295 37 37 ILE N N 116.336 0.400 1 296 37 37 ILE H H 7.814 0.020 1 297 37 37 ILE CA C 58.084 0.400 1 298 37 37 ILE HA H 4.226 0.020 1 299 37 37 ILE CB C 40.084 0.400 1 300 37 37 ILE HB H 1.855 0.020 1 301 37 37 ILE HG2 H 0.849 0.020 1 302 37 37 ILE CG2 C 19.062 0.400 1 303 37 37 ILE CG1 C 29.440 0.400 1 304 37 37 ILE HG12 H 1.360 0.020 2 305 37 37 ILE HG13 H 1.178 0.020 2 306 37 37 ILE HD1 H 0.348 0.020 1 307 37 37 ILE CD1 C 11.682 0.400 1 308 37 37 ILE C C 174.838 0.400 1 309 38 38 GLY N N 107.243 0.400 1 310 38 38 GLY H H 7.337 0.020 1 311 38 38 GLY CA C 44.575 0.400 1 312 38 38 GLY HA2 H 3.921 0.020 2 313 38 38 GLY HA3 H 4.080 0.020 2 314 38 38 GLY C C 170.138 0.400 1 315 39 39 ILE N N 117.460 0.400 1 316 39 39 ILE H H 8.115 0.020 1 317 39 39 ILE CA C 61.400 0.400 1 318 39 39 ILE HA H 4.087 0.020 1 319 39 39 ILE CB C 38.409 0.400 1 320 39 39 ILE HB H 1.822 0.020 1 321 39 39 ILE HG2 H 0.886 0.020 1 322 39 39 ILE CG2 C 17.198 0.400 1 323 39 39 ILE CG1 C 27.571 0.400 1 324 39 39 ILE HG12 H 1.692 0.020 2 325 39 39 ILE HG13 H 1.285 0.020 2 326 39 39 ILE HD1 H 0.913 0.020 1 327 39 39 ILE CD1 C 12.010 0.400 1 328 39 39 ILE C C 177.084 0.400 1 329 40 40 ILE N N 131.841 0.400 1 330 40 40 ILE H H 8.711 0.020 1 331 40 40 ILE CA C 61.007 0.400 1 332 40 40 ILE HA H 3.791 0.020 1 333 40 40 ILE CB C 37.874 0.400 1 334 40 40 ILE HB H 1.682 0.020 1 335 40 40 ILE HG2 H 0.816 0.020 1 336 40 40 ILE CG2 C 16.233 0.400 1 337 40 40 ILE CG1 C 28.456 0.400 1 338 40 40 ILE HG12 H 1.640 0.020 2 339 40 40 ILE HG13 H 0.534 0.020 2 340 40 40 ILE HD1 H 0.749 0.020 1 341 40 40 ILE CD1 C 13.500 0.400 1 342 40 40 ILE C C 175.690 0.400 1 343 41 41 LYS N N 130.163 0.400 1 344 41 41 LYS H H 8.677 0.020 1 345 41 41 LYS CA C 57.229 0.400 1 346 41 41 LYS HA H 4.058 0.020 1 347 41 41 LYS CB C 33.418 0.400 1 348 41 41 LYS HB2 H 1.469 0.020 2 349 41 41 LYS HB3 H 1.195 0.020 2 350 41 41 LYS CG C 24.753 0.400 1 351 41 41 LYS HG2 H 1.397 0.020 2 352 41 41 LYS HG3 H 1.508 0.020 2 353 41 41 LYS CD C 29.581 0.400 1 354 41 41 LYS HD2 H 1.626 0.020 2 355 41 41 LYS HD3 H 1.626 0.020 2 356 41 41 LYS CE C 41.561 0.400 1 357 41 41 LYS HE2 H 3.048 0.020 2 358 41 41 LYS HE3 H 3.090 0.020 2 359 41 41 LYS C C 174.921 0.400 1 360 42 42 THR N N 118.307 0.400 1 361 42 42 THR H H 8.471 0.020 1 362 42 42 THR CA C 60.770 0.400 1 363 42 42 THR HA H 4.381 0.020 1 364 42 42 THR CB C 70.244 0.400 1 365 42 42 THR HB H 3.731 0.020 1 366 42 42 THR HG2 H 0.875 0.020 1 367 42 42 THR CG2 C 21.144 0.400 1 368 42 42 THR C C 173.881 0.400 1 369 43 43 ASN N N 124.147 0.400 1 370 43 43 ASN H H 8.807 0.020 1 371 43 43 ASN CA C 52.544 0.400 1 372 43 43 ASN HA H 4.534 0.020 1 373 43 43 ASN CB C 38.750 0.400 1 374 43 43 ASN HB2 H 3.270 0.020 2 375 43 43 ASN HB3 H 2.549 0.020 2 376 43 43 ASN ND2 N 113.879 0.400 1 377 43 43 ASN HD21 H 7.650 0.020 2 378 43 43 ASN HD22 H 7.199 0.020 2 379 44 44 LYS CA C 57.957 0.400 1 380 44 44 LYS HA H 3.992 0.020 1 381 44 44 LYS CB C 32.009 0.400 1 382 44 44 LYS HB2 H 1.860 0.020 2 383 44 44 LYS HB3 H 1.863 0.020 2 384 44 44 LYS CG C 24.784 0.400 1 385 44 44 LYS HG2 H 1.472 0.020 2 386 44 44 LYS HG3 H 1.554 0.020 2 387 44 44 LYS CD C 28.456 0.400 1 388 44 44 LYS HD2 H 1.681 0.020 2 389 44 44 LYS HD3 H 1.682 0.020 2 390 44 44 LYS CE C 41.804 0.400 1 391 44 44 LYS HE2 H 3.015 0.020 2 392 44 44 LYS HE3 H 3.016 0.020 2 393 44 44 LYS C C 177.604 0.400 1 394 45 45 LYS N N 117.320 0.400 1 395 45 45 LYS H H 8.312 0.020 1 396 45 45 LYS CA C 57.979 0.400 1 397 45 45 LYS HA H 4.244 0.020 1 398 45 45 LYS CB C 32.570 0.400 1 399 45 45 LYS HB2 H 1.949 0.020 2 400 45 45 LYS HB3 H 1.949 0.020 2 401 45 45 LYS CG C 25.028 0.400 1 402 45 45 LYS HG2 H 1.515 0.020 2 403 45 45 LYS HG3 H 1.402 0.020 2 404 45 45 LYS CD C 28.536 0.400 1 405 45 45 LYS HD2 H 1.703 0.020 2 406 45 45 LYS HD3 H 1.701 0.020 2 407 45 45 LYS CE C 41.885 0.400 1 408 45 45 LYS HE2 H 2.992 0.020 2 409 45 45 LYS HE3 H 2.992 0.020 2 410 45 45 LYS C C 178.041 0.400 1 411 46 46 THR N N 105.379 0.400 1 412 46 46 THR H H 7.422 0.020 1 413 46 46 THR CA C 60.672 0.400 1 414 46 46 THR HA H 4.471 0.020 1 415 46 46 THR CB C 70.739 0.400 1 416 46 46 THR HB H 4.393 0.020 1 417 46 46 THR HG2 H 1.128 0.020 1 418 46 46 THR CG2 C 20.929 0.400 1 419 46 46 THR C C 176.314 0.400 1 420 47 47 GLY N N 111.478 0.400 1 421 47 47 GLY H H 8.639 0.020 1 422 47 47 GLY CA C 45.624 0.400 1 423 47 47 GLY HA2 H 3.675 0.020 2 424 47 47 GLY HA3 H 4.176 0.020 2 425 47 47 GLY C C 173.673 0.400 1 426 48 48 GLN N N 118.767 0.400 1 427 48 48 GLN H H 7.656 0.020 1 428 48 48 GLN CA C 52.979 0.400 1 429 48 48 GLN HA H 4.668 0.020 1 430 48 48 GLN CB C 29.034 0.400 1 431 48 48 GLN HB2 H 1.806 0.020 2 432 48 48 GLN HB3 H 2.195 0.020 2 433 48 48 GLN CG C 33.120 0.400 1 434 48 48 GLN HG2 H 2.344 0.020 2 435 48 48 GLN HG3 H 2.409 0.020 2 436 48 48 GLN NE2 N 113.028 0.400 1 437 48 48 GLN HE21 H 7.581 0.020 2 438 48 48 GLN HE22 H 6.979 0.020 2 439 49 49 PRO CD C 50.243 0.400 1 440 49 49 PRO CA C 62.398 0.400 1 441 49 49 PRO HA H 4.587 0.020 1 442 49 49 PRO CB C 32.313 0.400 1 443 49 49 PRO HB2 H 2.220 0.020 2 444 49 49 PRO HB3 H 1.563 0.020 2 445 49 49 PRO CG C 27.249 0.400 1 446 49 49 PRO HG2 H 2.002 0.020 2 447 49 49 PRO HG3 H 1.939 0.020 2 448 49 49 PRO HD2 H 3.840 0.020 2 449 49 49 PRO HD3 H 3.669 0.020 2 450 49 49 PRO C C 177.687 0.400 1 451 50 50 MET N N 124.204 0.400 1 452 50 50 MET H H 8.876 0.020 1 453 50 50 MET CA C 55.090 0.400 1 454 50 50 MET HA H 4.426 0.020 1 455 50 50 MET CB C 30.353 0.400 1 456 50 50 MET HB2 H 1.650 0.020 2 457 50 50 MET HB3 H 2.027 0.020 2 458 50 50 MET CG C 32.383 0.400 1 459 50 50 MET HG2 H 2.274 0.020 2 460 50 50 MET HG3 H 2.379 0.020 2 461 50 50 MET HE H 2.031 0.020 1 462 50 50 MET CE C 16.763 0.400 1 463 50 50 MET C C 173.798 0.400 1 464 51 51 ILE N N 126.171 0.400 1 465 51 51 ILE H H 7.715 0.020 1 466 51 51 ILE CA C 58.941 0.400 1 467 51 51 ILE HA H 4.803 0.020 1 468 51 51 ILE CB C 42.116 0.400 1 469 51 51 ILE HB H 1.457 0.020 1 470 51 51 ILE HG2 H 0.718 0.020 1 471 51 51 ILE CG2 C 16.243 0.400 1 472 51 51 ILE CG1 C 27.651 0.400 1 473 51 51 ILE HG12 H 1.017 0.020 2 474 51 51 ILE HG13 H 1.433 0.020 2 475 51 51 ILE HD1 H 0.872 0.020 1 476 51 51 ILE CD1 C 14.064 0.400 1 477 51 51 ILE C C 173.985 0.400 1 478 52 52 ASN N N 124.783 0.400 1 479 52 52 ASN H H 8.365 0.020 1 480 52 52 ASN CA C 51.206 0.400 1 481 52 52 ASN HA H 4.935 0.020 1 482 52 52 ASN CB C 40.226 0.400 1 483 52 52 ASN HB2 H 2.592 0.020 2 484 52 52 ASN HB3 H 2.595 0.020 2 485 52 52 ASN ND2 N 111.483 0.400 1 486 52 52 ASN HD21 H 6.986 0.020 2 487 52 52 ASN HD22 H 6.635 0.020 2 488 52 52 ASN C C 173.631 0.400 1 489 53 53 LEU N N 122.328 0.400 1 490 53 53 LEU H H 8.582 0.020 1 491 53 53 LEU CA C 52.766 0.400 1 492 53 53 LEU HA H 4.700 0.020 1 493 53 53 LEU CB C 42.049 0.400 1 494 53 53 LEU HB2 H 1.720 0.020 2 495 53 53 LEU HB3 H 1.388 0.020 2 496 53 53 LEU CG C 26.427 0.400 1 497 53 53 LEU HG H 1.499 0.020 1 498 53 53 LEU HD1 H 0.769 0.020 2 499 53 53 LEU HD2 H 0.608 0.020 2 500 53 53 LEU CD1 C 25.497 0.400 1 501 53 53 LEU CD2 C 23.439 0.400 1 502 53 53 LEU C C 176.169 0.400 1 503 54 54 TYR N N 121.867 0.400 1 504 54 54 TYR H H 7.642 0.020 1 505 54 54 TYR CA C 57.195 0.400 1 506 54 54 TYR HA H 4.771 0.020 1 507 54 54 TYR CB C 38.976 0.400 1 508 54 54 TYR HB2 H 2.826 0.020 2 509 54 54 TYR HB3 H 3.161 0.020 2 510 54 54 TYR CD1 C 132.119 0.400 1 511 54 54 TYR HD1 H 7.174 0.020 1 512 54 54 TYR CE1 C 118.197 0.400 1 513 54 54 TYR HE1 H 6.848 0.020 1 514 54 54 TYR CE2 C 117.910 0.400 1 515 54 54 TYR HE2 H 6.848 0.020 1 516 54 54 TYR CD2 C 132.308 0.400 1 517 54 54 TYR HD2 H 7.174 0.020 1 518 55 55 THR CA C 60.402 0.400 1 519 55 55 THR HA H 4.798 0.020 1 520 55 55 THR CB C 71.238 0.400 1 521 55 55 THR HB H 3.829 0.020 1 522 55 55 THR HG2 H 1.030 0.020 1 523 55 55 THR CG2 C 21.686 0.400 1 524 55 55 THR C C 173.611 0.400 1 525 56 56 ASP N N 123.857 0.400 1 526 56 56 ASP H H 8.942 0.020 1 527 56 56 ASP CA C 53.700 0.400 1 528 56 56 ASP HA H 4.621 0.020 1 529 56 56 ASP CB C 42.633 0.400 1 530 56 56 ASP HB2 H 3.068 0.020 2 531 56 56 ASP HB3 H 2.443 0.020 2 532 57 57 ARG CA C 58.192 0.400 1 533 57 57 ARG HA H 4.021 0.020 1 534 57 57 ARG CB C 29.894 0.400 1 535 57 57 ARG HB2 H 1.894 0.020 2 536 57 57 ARG HB3 H 1.894 0.020 2 537 57 57 ARG CG C 26.694 0.400 1 538 57 57 ARG HG2 H 1.682 0.020 2 539 57 57 ARG HG3 H 1.680 0.020 2 540 57 57 ARG CD C 43.008 0.400 1 541 57 57 ARG HD2 H 3.210 0.020 2 542 57 57 ARG HD3 H 3.208 0.020 2 543 57 57 ARG C C 177.250 0.400 1 544 58 58 GLU N N 117.378 0.400 1 545 58 58 GLU H H 8.559 0.020 1 546 58 58 GLU CA C 57.996 0.400 1 547 58 58 GLU HA H 4.265 0.020 1 548 58 58 GLU CB C 30.130 0.400 1 549 58 58 GLU HB2 H 2.131 0.020 2 550 58 58 GLU HB3 H 2.156 0.020 2 551 58 58 GLU CG C 36.210 0.400 1 552 58 58 GLU HG2 H 2.237 0.020 2 553 58 58 GLU HG3 H 2.314 0.020 2 554 58 58 GLU C C 178.186 0.400 1 555 59 59 THR N N 106.707 0.400 1 556 59 59 THR H H 8.063 0.020 1 557 59 59 THR CA C 61.333 0.400 1 558 59 59 THR HA H 4.432 0.020 1 559 59 59 THR CB C 70.981 0.400 1 560 59 59 THR HB H 4.324 0.020 1 561 59 59 THR HG2 H 1.223 0.020 1 562 59 59 THR CG2 C 20.869 0.400 1 563 59 59 THR C C 176.481 0.400 1 564 60 60 GLY N N 111.139 0.400 1 565 60 60 GLY H H 8.433 0.020 1 566 60 60 GLY CA C 45.705 0.400 1 567 60 60 GLY HA2 H 3.766 0.020 2 568 60 60 GLY HA3 H 4.176 0.020 2 569 60 60 GLY C C 173.631 0.400 1 570 61 61 LYS N N 119.542 0.400 1 571 61 61 LYS H H 7.757 0.020 1 572 61 61 LYS CA C 55.602 0.400 1 573 61 61 LYS HA H 4.353 0.020 1 574 61 61 LYS CB C 33.460 0.400 1 575 61 61 LYS HB2 H 1.838 0.020 2 576 61 61 LYS HB3 H 1.658 0.020 2 577 61 61 LYS CG C 24.907 0.400 1 578 61 61 LYS HG2 H 1.420 0.020 2 579 61 61 LYS HG3 H 1.421 0.020 2 580 61 61 LYS CD C 28.768 0.400 1 581 61 61 LYS HD2 H 1.681 0.020 2 582 61 61 LYS HD3 H 1.681 0.020 2 583 61 61 LYS CE C 41.922 0.400 1 584 61 61 LYS HE2 H 3.030 0.020 2 585 61 61 LYS HE3 H 3.001 0.020 2 586 61 61 LYS C C 176.460 0.400 1 587 62 62 LEU N N 122.411 0.400 1 588 62 62 LEU H H 8.767 0.020 1 589 62 62 LEU CA C 56.008 0.400 1 590 62 62 LEU HA H 4.364 0.020 1 591 62 62 LEU CB C 41.383 0.400 1 592 62 62 LEU HB2 H 1.892 0.020 2 593 62 62 LEU HB3 H 1.526 0.020 2 594 62 62 LEU CG C 27.330 0.400 1 595 62 62 LEU HG H 1.811 0.020 1 596 62 62 LEU HD1 H 0.999 0.020 2 597 62 62 LEU HD2 H 0.838 0.020 2 598 62 62 LEU CD1 C 26.118 0.400 1 599 62 62 LEU CD2 C 23.712 0.400 1 600 62 62 LEU C C 177.833 0.400 1 601 63 63 LYS N N 118.017 0.400 1 602 63 63 LYS H H 7.995 0.020 1 603 63 63 LYS CA C 56.085 0.400 1 604 63 63 LYS HA H 4.271 0.020 1 605 63 63 LYS CB C 33.953 0.400 1 606 63 63 LYS HB2 H 1.881 0.020 2 607 63 63 LYS HB3 H 1.529 0.020 2 608 63 63 LYS CG C 25.088 0.400 1 609 63 63 LYS HG2 H 1.433 0.020 2 610 63 63 LYS HG3 H 1.433 0.020 2 611 63 63 LYS CD C 28.847 0.400 1 612 63 63 LYS HD2 H 1.594 0.020 2 613 63 63 LYS HD3 H 1.681 0.020 2 614 63 63 LYS CE C 41.664 0.400 1 615 63 63 LYS HE2 H 2.976 0.020 2 616 63 63 LYS HE3 H 2.977 0.020 2 617 63 63 LYS C C 176.709 0.400 1 618 64 64 GLY N N 108.295 0.400 1 619 64 64 GLY H H 8.330 0.020 1 620 64 64 GLY CA C 46.078 0.400 1 621 64 64 GLY HA2 H 3.744 0.020 2 622 64 64 GLY HA3 H 4.240 0.020 2 623 64 64 GLY C C 172.404 0.400 1 624 65 65 GLU N N 115.910 0.400 1 625 65 65 GLU H H 7.146 0.020 1 626 65 65 GLU CA C 52.750 0.400 1 627 65 65 GLU HA H 5.512 0.020 1 628 65 65 GLU CB C 33.988 0.400 1 629 65 65 GLU HB2 H 1.976 0.020 2 630 65 65 GLU HB3 H 1.824 0.020 2 631 65 65 GLU CG C 36.266 0.400 1 632 65 65 GLU HG2 H 2.192 0.020 2 633 65 65 GLU HG3 H 2.136 0.020 2 634 65 65 GLU C C 176.460 0.400 1 635 66 66 ALA N N 123.684 0.400 1 636 66 66 ALA H H 8.920 0.020 1 637 66 66 ALA CA C 50.671 0.400 1 638 66 66 ALA HA H 5.586 0.020 1 639 66 66 ALA HB H 0.960 0.020 1 640 66 66 ALA CB C 23.795 0.400 1 641 66 66 ALA C C 176.314 0.400 1 642 67 67 THR N N 108.088 0.400 1 643 67 67 THR H H 8.427 0.020 1 644 67 67 THR CA C 59.225 0.400 1 645 67 67 THR HA H 5.751 0.020 1 646 67 67 THR CB C 70.881 0.400 1 647 67 67 THR HB H 4.100 0.020 1 648 67 67 THR HG2 H 1.452 0.020 1 649 67 67 THR CG2 C 22.145 0.400 1 650 67 67 THR C C 174.193 0.400 1 651 68 68 VAL N N 119.930 0.400 1 652 68 68 VAL H H 8.085 0.020 1 653 68 68 VAL CA C 61.007 0.400 1 654 68 68 VAL HA H 4.246 0.020 1 655 68 68 VAL CB C 34.595 0.400 1 656 68 68 VAL HB H 1.353 0.020 1 657 68 68 VAL HG1 H 0.007 0.020 2 658 68 68 VAL HG2 H 0.295 0.020 2 659 68 68 VAL CG1 C 20.646 0.400 1 660 68 68 VAL CG2 C 19.514 0.400 1 661 68 68 VAL C C 174.339 0.400 1 662 69 69 SER N N 121.553 0.400 1 663 69 69 SER H H 7.678 0.020 1 664 69 69 SER CA C 57.265 0.400 1 665 69 69 SER HA H 5.238 0.020 1 666 69 69 SER CB C 64.216 0.400 1 667 69 69 SER HB2 H 3.701 0.020 2 668 69 69 SER HB3 H 3.630 0.020 2 669 69 69 SER C C 172.467 0.400 1 670 70 70 PHE N N 122.570 0.400 1 671 70 70 PHE H H 8.962 0.020 1 672 70 70 PHE CA C 58.050 0.400 1 673 70 70 PHE HA H 4.818 0.020 1 674 70 70 PHE CB C 41.652 0.400 1 675 70 70 PHE HB2 H 3.435 0.020 2 676 70 70 PHE HB3 H 2.779 0.020 2 677 70 70 PHE CD1 C 131.419 0.400 1 678 70 70 PHE HD1 H 7.051 0.020 1 679 70 70 PHE CE1 C 130.880 0.400 1 680 70 70 PHE HE1 H 6.968 0.020 1 681 70 70 PHE CZ C 128.204 0.400 1 682 70 70 PHE HZ H 6.823 0.020 1 683 70 70 PHE CE2 C 130.948 0.400 1 684 70 70 PHE HE2 H 6.968 0.020 1 685 70 70 PHE CD2 C 131.378 0.400 1 686 70 70 PHE HD2 H 7.051 0.020 1 687 70 70 PHE C C 175.628 0.400 1 688 71 71 ASP N N 119.979 0.400 1 689 71 71 ASP H H 8.450 0.020 1 690 71 71 ASP CA C 57.158 0.400 1 691 71 71 ASP HA H 4.413 0.020 1 692 71 71 ASP CB C 41.973 0.400 1 693 71 71 ASP HB2 H 2.587 0.020 2 694 71 71 ASP HB3 H 2.377 0.020 2 695 71 71 ASP C C 175.753 0.400 1 696 72 72 ASP N N 116.741 0.400 1 697 72 72 ASP H H 8.477 0.020 1 698 72 72 ASP CA C 50.278 0.400 1 699 72 72 ASP HA H 5.386 0.020 1 700 72 72 ASP CB C 42.633 0.400 1 701 72 72 ASP HB2 H 2.820 0.020 2 702 72 72 ASP HB3 H 2.718 0.020 2 703 73 73 PRO CD C 50.800 0.400 1 704 73 73 PRO CA C 66.799 0.400 1 705 73 73 PRO HA H 4.397 0.020 1 706 73 73 PRO CB C 29.263 0.400 1 707 73 73 PRO HB2 H 2.163 0.020 2 708 73 73 PRO HB3 H 2.299 0.020 2 709 73 73 PRO CG C 28.038 0.400 1 710 73 73 PRO HG2 H 2.357 0.020 2 711 73 73 PRO HG3 H 1.949 0.020 2 712 73 73 PRO HD2 H 4.275 0.020 2 713 73 73 PRO HD3 H 3.881 0.020 2 714 74 74 PRO CD C 50.289 0.400 1 715 74 74 PRO CA C 65.891 0.400 1 716 74 74 PRO HA H 4.404 0.020 1 717 74 74 PRO CB C 30.959 0.400 1 718 74 74 PRO HB2 H 1.837 0.020 2 719 74 74 PRO HB3 H 2.379 0.020 2 720 74 74 PRO CG C 28.209 0.400 1 721 74 74 PRO HG2 H 2.105 0.020 2 722 74 74 PRO HG3 H 1.983 0.020 2 723 74 74 PRO HD2 H 3.690 0.020 2 724 74 74 PRO HD3 H 3.471 0.020 2 725 74 74 PRO C C 178.852 0.400 1 726 75 75 SER N N 114.384 0.400 1 727 75 75 SER H H 8.059 0.020 1 728 75 75 SER CA C 61.554 0.400 1 729 75 75 SER HA H 4.019 0.020 1 730 75 75 SER CB C 62.719 0.400 1 731 75 75 SER HB2 H 3.035 0.020 2 732 75 75 SER HB3 H 3.885 0.020 2 733 75 75 SER C C 173.756 0.400 1 734 76 76 ALA N N 122.424 0.400 1 735 76 76 ALA H H 7.443 0.020 1 736 76 76 ALA CA C 54.828 0.400 1 737 76 76 ALA HA H 3.599 0.020 1 738 76 76 ALA HB H 1.600 0.020 1 739 76 76 ALA CB C 17.699 0.400 1 740 76 76 ALA C C 177.708 0.400 1 741 77 77 LYS N N 116.163 0.400 1 742 77 77 LYS H H 7.199 0.020 1 743 77 77 LYS CA C 58.583 0.400 1 744 77 77 LYS HA H 3.791 0.020 1 745 77 77 LYS CB C 32.145 0.400 1 746 77 77 LYS HB2 H 1.977 0.020 2 747 77 77 LYS HB3 H 2.106 0.020 2 748 77 77 LYS CG C 24.861 0.400 1 749 77 77 LYS HG2 H 1.568 0.020 2 750 77 77 LYS HG3 H 1.569 0.020 2 751 77 77 LYS CD C 28.524 0.400 1 752 77 77 LYS HD2 H 1.702 0.020 2 753 77 77 LYS HD3 H 1.867 0.020 2 754 77 77 LYS CE C 42.083 0.400 1 755 77 77 LYS HE2 H 3.070 0.020 2 756 77 77 LYS HE3 H 3.089 0.020 2 757 77 77 LYS C C 177.916 0.400 1 758 78 78 ALA N N 119.688 0.400 1 759 78 78 ALA H H 7.872 0.020 1 760 78 78 ALA CA C 54.449 0.400 1 761 78 78 ALA HA H 4.155 0.020 1 762 78 78 ALA HB H 1.398 0.020 1 763 78 78 ALA CB C 17.556 0.400 1 764 78 78 ALA C C 179.684 0.400 1 765 79 79 ALA N N 120.328 0.400 1 766 79 79 ALA H H 8.120 0.020 1 767 79 79 ALA CA C 55.090 0.400 1 768 79 79 ALA HA H 4.268 0.020 1 769 79 79 ALA HB H 1.668 0.020 1 770 79 79 ALA CB C 18.804 0.400 1 771 79 79 ALA C C 179.309 0.400 1 772 80 80 ILE N N 119.634 0.400 1 773 80 80 ILE H H 7.571 0.020 1 774 80 80 ILE CA C 65.570 0.400 1 775 80 80 ILE HA H 3.415 0.020 1 776 80 80 ILE CB C 38.409 0.400 1 777 80 80 ILE HB H 1.720 0.020 1 778 80 80 ILE HG2 H 0.844 0.020 1 779 80 80 ILE CG2 C 16.658 0.400 1 780 80 80 ILE CG1 C 29.071 0.400 1 781 80 80 ILE HG12 H 1.452 0.020 2 782 80 80 ILE HG13 H 0.364 0.020 2 783 80 80 ILE HD1 H -0.178 0.020 1 784 80 80 ILE CD1 C 12.892 0.400 1 785 80 80 ILE C C 177.895 0.400 1 786 81 81 ASP N N 117.783 0.400 1 787 81 81 ASP H H 7.955 0.020 1 788 81 81 ASP CA C 56.837 0.400 1 789 81 81 ASP HA H 4.314 0.020 1 790 81 81 ASP CB C 40.298 0.400 1 791 81 81 ASP HB2 H 2.717 0.020 2 792 81 81 ASP HB3 H 2.631 0.020 2 793 81 81 ASP C C 178.290 0.400 1 794 82 82 TRP N N 117.218 0.400 1 795 82 82 TRP H H 8.493 0.020 1 796 82 82 TRP CA C 59.118 0.400 1 797 82 82 TRP HA H 4.363 0.020 1 798 82 82 TRP CB C 30.567 0.400 1 799 82 82 TRP HB2 H 2.538 0.020 2 800 82 82 TRP HB3 H 3.093 0.020 2 801 82 82 TRP CD1 C 126.579 0.400 1 802 82 82 TRP CE3 C 120.507 0.400 1 803 82 82 TRP NE1 N 127.963 0.400 1 804 82 82 TRP HD1 H 5.259 0.020 1 805 82 82 TRP HE3 H 7.390 0.020 1 806 82 82 TRP CZ3 C 121.570 0.400 1 807 82 82 TRP CZ2 C 114.077 0.400 1 808 82 82 TRP HE1 H 9.781 0.020 1 809 82 82 TRP HZ3 H 7.037 0.020 1 810 82 82 TRP CH2 C 124.251 0.400 1 811 82 82 TRP HZ2 H 7.339 0.020 1 812 82 82 TRP HH2 H 7.136 0.020 1 813 82 82 TRP C C 177.084 0.400 1 814 83 83 PHE N N 111.914 0.400 1 815 83 83 PHE H H 8.478 0.020 1 816 83 83 PHE CA C 59.511 0.400 1 817 83 83 PHE HA H 4.659 0.020 1 818 83 83 PHE CB C 40.440 0.400 1 819 83 83 PHE HB2 H 3.428 0.020 2 820 83 83 PHE HB3 H 3.483 0.020 2 821 83 83 PHE CD1 C 131.982 0.400 1 822 83 83 PHE HD1 H 7.557 0.020 1 823 83 83 PHE CE1 C 131.088 0.400 1 824 83 83 PHE HE1 H 6.984 0.020 1 825 83 83 PHE CZ C 129.710 0.400 1 826 83 83 PHE HZ H 6.948 0.020 1 827 83 83 PHE CE2 C 131.106 0.400 1 828 83 83 PHE HE2 H 6.984 0.020 1 829 83 83 PHE CD2 C 131.987 0.400 1 830 83 83 PHE HD2 H 7.557 0.020 1 831 83 83 PHE C C 176.522 0.400 1 832 84 84 ASP N N 118.259 0.400 1 833 84 84 ASP H H 7.950 0.020 1 834 84 84 ASP CA C 58.263 0.400 1 835 84 84 ASP HA H 4.459 0.020 1 836 84 84 ASP CB C 41.758 0.400 1 837 84 84 ASP HB2 H 3.193 0.020 2 838 84 84 ASP HB3 H 2.776 0.020 2 839 84 84 ASP C C 177.770 0.400 1 840 85 85 GLY N N 115.401 0.400 1 841 85 85 GLY H H 8.617 0.020 1 842 85 85 GLY CA C 45.914 0.400 1 843 85 85 GLY HA2 H 3.882 0.020 2 844 85 85 GLY HA3 H 4.263 0.020 2 845 85 85 GLY C C 174.651 0.400 1 846 86 86 LYS N N 120.172 0.400 1 847 86 86 LYS H H 8.009 0.020 1 848 86 86 LYS CA C 54.828 0.400 1 849 86 86 LYS HA H 4.463 0.020 1 850 86 86 LYS CB C 32.165 0.400 1 851 86 86 LYS HB2 H 2.068 0.020 2 852 86 86 LYS HB3 H 2.283 0.020 2 853 86 86 LYS CG C 25.896 0.400 1 854 86 86 LYS HG2 H 1.495 0.020 2 855 86 86 LYS HG3 H 1.249 0.020 2 856 86 86 LYS CD C 27.731 0.400 1 857 86 86 LYS HD2 H 1.542 0.020 2 858 86 86 LYS HD3 H 1.421 0.020 2 859 86 86 LYS CE C 42.286 0.400 1 860 86 86 LYS HE2 H 2.447 0.020 2 861 86 86 LYS HE3 H 2.665 0.020 2 862 86 86 LYS C C 174.505 0.400 1 863 87 87 GLU N N 115.595 0.400 1 864 87 87 GLU H H 8.193 0.020 1 865 87 87 GLU CA C 55.309 0.400 1 866 87 87 GLU HA H 4.700 0.020 1 867 87 87 GLU CB C 31.709 0.400 1 868 87 87 GLU HB2 H 1.884 0.020 2 869 87 87 GLU HB3 H 1.559 0.020 2 870 87 87 GLU CG C 36.113 0.400 1 871 87 87 GLU HG2 H 1.800 0.020 2 872 87 87 GLU HG3 H 2.197 0.020 2 873 87 87 GLU C C 177.063 0.400 1 874 88 88 PHE N N 126.953 0.400 1 875 88 88 PHE H H 9.161 0.020 1 876 88 88 PHE CA C 56.414 0.400 1 877 88 88 PHE HA H 4.483 0.020 1 878 88 88 PHE CB C 41.857 0.400 1 879 88 88 PHE HB2 H 2.177 0.020 2 880 88 88 PHE HB3 H 2.871 0.020 2 881 88 88 PHE CD1 C 131.902 0.400 1 882 88 88 PHE HD1 H 6.216 0.020 1 883 88 88 PHE CE1 C 130.769 0.400 1 884 88 88 PHE HE1 H 6.949 0.020 1 885 88 88 PHE CZ C 128.632 0.400 1 886 88 88 PHE HZ H 6.980 0.020 1 887 88 88 PHE CE2 C 130.600 0.400 1 888 88 88 PHE HE2 H 6.949 0.020 1 889 88 88 PHE CD2 C 132.047 0.400 1 890 88 88 PHE HD2 H 6.216 0.020 1 891 89 89 SER CA C 58.049 0.400 1 892 89 89 SER HA H 3.800 0.020 1 893 89 89 SER CB C 62.255 0.400 1 894 89 89 SER HB2 H 3.448 0.020 2 895 89 89 SER HB3 H 3.997 0.020 2 896 89 89 SER C C 174.775 0.400 1 897 90 90 GLY N N 103.317 0.400 1 898 90 90 GLY H H 8.434 0.020 1 899 90 90 GLY CA C 44.753 0.400 1 900 90 90 GLY HA2 H 3.603 0.020 2 901 90 90 GLY HA3 H 4.159 0.020 2 902 90 90 GLY C C 173.112 0.400 1 903 91 91 ASN N N 119.055 0.400 1 904 91 91 ASN H H 7.764 0.020 1 905 91 91 ASN CA C 50.136 0.400 1 906 91 91 ASN HA H 5.330 0.020 1 907 91 91 ASN CB C 40.939 0.400 1 908 91 91 ASN HB2 H 2.910 0.020 2 909 91 91 ASN HB3 H 2.911 0.020 2 910 91 91 ASN ND2 N 114.748 0.400 1 911 91 91 ASN HD21 H 7.359 0.020 2 912 91 91 ASN HD22 H 7.032 0.020 2 913 92 92 PRO CD C 50.500 0.400 1 914 92 92 PRO CA C 62.398 0.400 1 915 92 92 PRO HA H 4.655 0.020 1 916 92 92 PRO CB C 31.458 0.400 1 917 92 92 PRO HB2 H 1.867 0.020 2 918 92 92 PRO HB3 H 2.169 0.020 2 919 92 92 PRO CG C 27.571 0.400 1 920 92 92 PRO HG2 H 2.025 0.020 2 921 92 92 PRO HG3 H 2.173 0.020 2 922 92 92 PRO HD2 H 3.793 0.020 2 923 92 92 PRO HD3 H 3.932 0.020 2 924 92 92 PRO C C 176.834 0.400 1 925 93 93 ILE N N 117.145 0.400 1 926 93 93 ILE H H 8.456 0.020 1 927 93 93 ILE CA C 59.297 0.400 1 928 93 93 ILE HA H 5.147 0.020 1 929 93 93 ILE CB C 41.617 0.400 1 930 93 93 ILE HB H 1.808 0.020 1 931 93 93 ILE HG2 H 0.721 0.020 1 932 93 93 ILE CG2 C 18.304 0.400 1 933 93 93 ILE CG1 C 24.522 0.400 1 934 93 93 ILE HG12 H 1.358 0.020 2 935 93 93 ILE HG13 H 1.521 0.020 2 936 93 93 ILE HD1 H 0.788 0.020 1 937 93 93 ILE CD1 C 14.799 0.400 1 938 93 93 ILE C C 175.794 0.400 1 939 94 94 LYS N N 122.182 0.400 1 940 94 94 LYS H H 8.354 0.020 1 941 94 94 LYS CA C 53.898 0.400 1 942 94 94 LYS HA H 5.189 0.020 1 943 94 94 LYS CB C 34.868 0.400 1 944 94 94 LYS HB2 H 1.822 0.020 2 945 94 94 LYS HB3 H 1.537 0.020 2 946 94 94 LYS CG C 24.251 0.400 1 947 94 94 LYS HG2 H 1.506 0.020 2 948 94 94 LYS HG3 H 1.441 0.020 2 949 94 94 LYS CD C 28.608 0.400 1 950 94 94 LYS HD2 H 1.677 0.020 2 951 94 94 LYS HD3 H 1.677 0.020 2 952 94 94 LYS CE C 41.604 0.400 1 953 94 94 LYS HE2 H 2.978 0.020 2 954 94 94 LYS HE3 H 2.974 0.020 2 955 94 94 LYS C C 175.898 0.400 1 956 95 95 VAL N N 125.379 0.400 1 957 95 95 VAL H H 9.372 0.020 1 958 95 95 VAL CA C 60.901 0.400 1 959 95 95 VAL HA H 4.961 0.020 1 960 95 95 VAL CB C 34.666 0.400 1 961 95 95 VAL HB H 1.945 0.020 1 962 95 95 VAL HG1 H 0.980 0.020 2 963 95 95 VAL HG2 H 1.097 0.020 2 964 95 95 VAL CG1 C 24.040 0.400 1 965 95 95 VAL CG2 C 22.236 0.400 1 966 95 95 VAL C C 173.216 0.400 1 967 96 96 SER N N 119.542 0.400 1 968 96 96 SER H H 8.928 0.020 1 969 96 96 SER CA C 56.516 0.400 1 970 96 96 SER HA H 4.696 0.020 1 971 96 96 SER CB C 66.069 0.400 1 972 96 96 SER HB2 H 4.107 0.020 2 973 96 96 SER HB3 H 3.966 0.020 2 974 96 96 SER C C 173.819 0.400 1 975 97 97 PHE N N 119.906 0.400 1 976 97 97 PHE H H 8.888 0.020 1 977 97 97 PHE CA C 60.473 0.400 1 978 97 97 PHE HA H 4.767 0.020 1 979 97 97 PHE CB C 39.407 0.400 1 980 97 97 PHE HB2 H 3.195 0.020 2 981 97 97 PHE HB3 H 2.883 0.020 2 982 97 97 PHE CD1 C 131.480 0.400 1 983 97 97 PHE HD1 H 7.333 0.020 1 984 97 97 PHE CE1 C 129.179 0.400 1 985 97 97 PHE HE1 H 7.167 0.020 1 986 97 97 PHE CZ C 129.480 0.400 1 987 97 97 PHE HZ H 7.152 0.020 1 988 97 97 PHE CE2 C 129.362 0.400 1 989 97 97 PHE HE2 H 7.167 0.020 1 990 97 97 PHE CD2 C 131.605 0.400 1 991 97 97 PHE HD2 H 7.333 0.020 1 992 97 97 PHE C C 176.626 0.400 1 993 98 98 ALA N N 124.604 0.400 1 994 98 98 ALA H H 8.474 0.020 1 995 98 98 ALA CA C 51.989 0.400 1 996 98 98 ALA HA H 4.372 0.020 1 997 98 98 ALA HB H 1.266 0.020 1 998 98 98 ALA CB C 19.196 0.400 1 999 98 98 ALA C C 176.314 0.400 1 1000 99 99 THR N N 119.692 0.400 1 1001 99 99 THR H H 7.814 0.020 1 1002 99 99 THR CA C 62.483 0.400 1 1003 99 99 THR HA H 4.137 0.020 1 1004 99 99 THR CB C 70.667 0.400 1 1005 99 99 THR HB H 4.203 0.020 1 1006 99 99 THR HG2 H 1.079 0.020 1 1007 99 99 THR CG2 C 21.689 0.400 1 stop_ save_