save_polymer _Saveframe_category monomeric_polymer ############################## # Polymer residue sequence # ############################## _Residue_count 126 _Mol_residue_sequence ; MGHHHHHHSHMNSAEQTVTW LITLGVLESPKKTISDPEGF LQASLKDGVVLCRLLERLLP GTIEKVYPEPRSESECLSNI REFLRGCGASLRLETFDAND LYQGQNFNKVLSSLVTLNKV TADIGL ; 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 MET 12 12 ASN 13 13 SER 14 14 ALA 16 16 GLN 17 17 THR 18 18 VAL 19 19 THR 21 21 LEU 22 22 ILE 23 23 THR 24 24 LEU 26 26 VAL 27 27 LEU 28 28 GLU 29 29 SER 31 31 LYS 32 32 LYS 33 33 THR 34 34 ILE 36 36 ASP 37 37 PRO 38 38 GLU 39 39 GLY 41 41 LEU 42 42 GLN 43 43 ALA 44 44 SER 46 46 LYS 47 47 ASP 48 48 GLY 49 49 VAL 51 51 LEU 52 52 CYS 53 53 ARG 54 54 LEU 56 56 GLU 57 57 ARG 58 58 LEU 59 59 LEU 61 61 GLY 62 62 THR 63 63 ILE 64 64 GLU 66 66 VAL 67 67 TYR 68 68 PRO 69 69 GLU 71 71 ARG 72 72 SER 73 73 GLU 74 74 SER 76 76 CYS 77 77 LEU 78 78 SER 79 79 ASN 81 81 ARG 82 82 GLU 83 83 PHE 84 84 LEU 86 86 GLY 87 87 CYS 88 88 GLY 89 89 ALA 91 91 LEU 92 92 ARG 93 93 LEU 94 94 GLU 96 96 PHE 97 97 ASP 98 98 ALA 99 99 ASN 101 101 LEU 102 102 TYR 103 103 GLN 104 104 GLY 106 106 ASN 107 107 PHE 108 108 ASN 109 109 LYS 111 111 LEU 112 112 SER 113 113 SER 114 114 LEU 116 116 THR 117 117 LEU 118 118 ASN 119 119 LYS 121 121 THR 122 122 ALA 123 123 ASP 124 124 ILE 126 126 LEU 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 2 2 GLY N N 110.011 0.400 1 2 2 2 GLY H H 8.486 0.020 1 3 2 2 GLY CA C 44.624 0.400 1 4 2 2 GLY HA2 H 3.904 0.020 2 5 2 2 GLY HA3 H 3.904 0.020 2 6 10 10 HIS CA C 55.913 0.400 1 7 10 10 HIS HA H 4.630 0.020 1 8 10 10 HIS CB C 29.760 0.400 1 9 10 10 HIS HB2 H 3.152 0.020 2 10 10 10 HIS HB3 H 3.085 0.020 2 11 10 10 HIS CD2 C 119.655 0.400 1 12 10 10 HIS HD2 H 7.056 0.020 1 13 11 11 MET N N 121.291 0.400 1 14 11 11 MET H H 8.210 0.020 1 15 11 11 MET CA C 55.899 0.400 1 16 11 11 MET HA H 4.366 0.020 1 17 11 11 MET CB C 33.249 0.400 1 18 11 11 MET HB2 H 1.984 0.020 2 19 11 11 MET HB3 H 1.915 0.020 2 20 11 11 MET CG C 31.856 0.400 1 21 11 11 MET HG2 H 2.377 0.020 2 22 11 11 MET HG3 H 2.427 0.020 2 23 12 12 ASN N N 120.342 0.400 1 24 12 12 ASN H H 8.670 0.020 1 25 12 12 ASN CA C 53.086 0.400 1 26 12 12 ASN HA H 4.752 0.020 1 27 12 12 ASN CB C 38.583 0.400 1 28 12 12 ASN HB2 H 2.983 0.020 2 29 12 12 ASN HB3 H 2.884 0.020 2 30 12 12 ASN ND2 N 112.635 0.400 1 31 12 12 ASN HD21 H 7.616 0.020 2 32 12 12 ASN HD22 H 6.956 0.020 2 33 13 13 SER N N 116.077 0.400 1 34 13 13 SER H H 8.499 0.020 1 35 13 13 SER CA C 60.926 0.400 1 36 13 13 SER HA H 4.214 0.020 1 37 13 13 SER CB C 63.108 0.400 1 38 13 13 SER HB2 H 3.871 0.020 2 39 13 13 SER HB3 H 3.763 0.020 2 40 14 14 ALA N N 126.919 0.400 1 41 14 14 ALA H H 8.843 0.020 1 42 14 14 ALA CA C 55.481 0.400 1 43 14 14 ALA HA H 4.021 0.020 1 44 14 14 ALA HB H 1.465 0.020 1 45 14 14 ALA CB C 17.695 0.400 1 46 15 15 GLU N N 119.553 0.400 1 47 15 15 GLU H H 8.770 0.020 1 48 15 15 GLU CA C 60.086 0.400 1 49 15 15 GLU HA H 3.850 0.020 1 50 15 15 GLU CB C 29.559 0.400 1 51 15 15 GLU HB2 H 2.087 0.020 2 52 15 15 GLU HB3 H 2.136 0.020 2 53 15 15 GLU CG C 36.479 0.400 1 54 15 15 GLU HG2 H 2.367 0.020 2 55 15 15 GLU HG3 H 2.250 0.020 2 56 16 16 GLN N N 118.134 0.400 1 57 16 16 GLN H H 8.448 0.020 1 58 16 16 GLN CA C 58.888 0.400 1 59 16 16 GLN HA H 4.032 0.020 1 60 16 16 GLN CB C 28.511 0.400 1 61 16 16 GLN HB2 H 2.079 0.020 2 62 16 16 GLN HB3 H 2.080 0.020 2 63 16 16 GLN CG C 33.891 0.400 1 64 16 16 GLN HG2 H 2.304 0.020 2 65 16 16 GLN HG3 H 2.396 0.020 2 66 16 16 GLN NE2 N 111.633 0.400 1 67 16 16 GLN HE21 H 7.372 0.020 2 68 16 16 GLN HE22 H 6.714 0.020 2 69 17 17 THR N N 118.309 0.400 1 70 17 17 THR H H 7.994 0.020 1 71 17 17 THR CA C 67.207 0.400 1 72 17 17 THR HA H 4.233 0.020 1 73 17 17 THR CB C 67.647 0.400 1 74 17 17 THR HB H 4.328 0.020 1 75 17 17 THR HG2 H 1.331 0.020 1 76 17 17 THR HG1 H 5.033 0.020 1 77 17 17 THR CG2 C 22.279 0.400 1 78 18 18 VAL N N 122.523 0.400 1 79 18 18 VAL H H 8.585 0.020 1 80 18 18 VAL CA C 68.103 0.400 1 81 18 18 VAL HA H 3.478 0.020 1 82 18 18 VAL CB C 31.565 0.400 1 83 18 18 VAL HB H 2.357 0.020 1 84 18 18 VAL HG1 H 0.985 0.020 2 85 18 18 VAL HG2 H 1.206 0.020 2 86 18 18 VAL CG1 C 21.915 0.400 1 87 18 18 VAL CG2 C 24.601 0.400 1 88 19 19 THR N N 113.870 0.400 1 89 19 19 THR H H 8.018 0.020 1 90 19 19 THR CA C 66.738 0.400 1 91 19 19 THR HA H 3.843 0.020 1 92 19 19 THR CB C 68.615 0.400 1 93 19 19 THR HB H 4.247 0.020 1 94 19 19 THR HG2 H 1.258 0.020 1 95 19 19 THR CG2 C 21.730 0.400 1 96 20 20 TRP N N 125.576 0.400 1 97 20 20 TRP H H 8.277 0.020 1 98 20 20 TRP CA C 59.752 0.400 1 99 20 20 TRP HA H 4.596 0.020 1 100 20 20 TRP CB C 28.230 0.400 1 101 20 20 TRP HB2 H 3.704 0.020 2 102 20 20 TRP HB3 H 3.224 0.020 2 103 20 20 TRP CD1 C 127.030 0.400 1 104 20 20 TRP CE3 C 120.412 0.400 1 105 20 20 TRP NE1 N 131.783 0.400 1 106 20 20 TRP HD1 H 7.286 0.020 1 107 20 20 TRP HE3 H 7.549 0.020 1 108 20 20 TRP CZ3 C 120.538 0.400 1 109 20 20 TRP CZ2 C 114.077 0.400 1 110 20 20 TRP HE1 H 10.211 0.020 1 111 20 20 TRP HZ3 H 6.893 0.020 1 112 20 20 TRP CH2 C 122.827 0.400 1 113 20 20 TRP HZ2 H 7.331 0.020 1 114 20 20 TRP HH2 H 6.792 0.020 1 115 21 21 LEU N N 116.614 0.400 1 116 21 21 LEU H H 8.205 0.020 1 117 21 21 LEU CA C 57.724 0.400 1 118 21 21 LEU HA H 3.378 0.020 1 119 21 21 LEU CB C 41.509 0.400 1 120 21 21 LEU HB2 H 1.925 0.020 2 121 21 21 LEU HB3 H 1.050 0.020 2 122 21 21 LEU CG C 26.231 0.400 1 123 21 21 LEU HG H 2.083 0.020 1 124 21 21 LEU HD1 H 0.654 0.020 2 125 21 21 LEU HD2 H 0.233 0.020 2 126 21 21 LEU CD1 C 26.221 0.400 1 127 21 21 LEU CD2 C 23.897 0.400 1 128 22 22 ILE N N 119.461 0.400 1 129 22 22 ILE H H 8.301 0.020 1 130 22 22 ILE CA C 64.473 0.400 1 131 22 22 ILE HA H 4.214 0.020 1 132 22 22 ILE CB C 38.291 0.400 1 133 22 22 ILE HB H 1.908 0.020 1 134 22 22 ILE HG2 H 0.924 0.020 1 135 22 22 ILE CG2 C 16.870 0.400 1 136 22 22 ILE CG1 C 28.583 0.400 1 137 22 22 ILE HG12 H 1.848 0.020 2 138 22 22 ILE HG13 H 0.838 0.020 2 139 22 22 ILE HD1 H 0.801 0.020 1 140 22 22 ILE CD1 C 14.605 0.400 1 141 23 23 THR N N 120.324 0.400 1 142 23 23 THR H H 8.745 0.020 1 143 23 23 THR CA C 66.695 0.400 1 144 23 23 THR HA H 3.935 0.020 1 145 23 23 THR CB C 68.544 0.400 1 146 23 23 THR HB H 4.515 0.020 1 147 23 23 THR HG2 H 1.319 0.020 1 148 23 23 THR CG2 C 21.205 0.400 1 149 24 24 LEU N N 119.658 0.400 1 150 24 24 LEU H H 8.086 0.020 1 151 24 24 LEU CA C 55.542 0.400 1 152 24 24 LEU HA H 4.096 0.020 1 153 24 24 LEU CB C 43.838 0.400 1 154 24 24 LEU HB2 H 1.506 0.020 2 155 24 24 LEU HB3 H 1.219 0.020 2 156 24 24 LEU CG C 26.501 0.400 1 157 24 24 LEU HG H 1.450 0.020 1 158 24 24 LEU HD1 H 0.060 0.020 2 159 24 24 LEU HD2 H 0.663 0.020 2 160 24 24 LEU CD1 C 25.155 0.400 1 161 24 24 LEU CD2 C 22.403 0.400 1 162 25 25 GLY N N 105.616 0.400 1 163 25 25 GLY H H 7.815 0.020 1 164 25 25 GLY CA C 44.973 0.400 1 165 25 25 GLY HA2 H 3.935 0.020 2 166 25 25 GLY HA3 H 4.112 0.020 2 167 26 26 VAL N N 109.764 0.400 1 168 26 26 VAL H H 7.250 0.020 1 169 26 26 VAL CA C 60.965 0.400 1 170 26 26 VAL HA H 4.219 0.020 1 171 26 26 VAL CB C 31.171 0.400 1 172 26 26 VAL HB H 2.194 0.020 1 173 26 26 VAL HG1 H 0.612 0.020 2 174 26 26 VAL HG2 H 0.625 0.020 2 175 26 26 VAL CG1 C 21.382 0.400 1 176 26 26 VAL CG2 C 20.278 0.400 1 177 27 27 LEU N N 120.672 0.400 1 178 27 27 LEU H H 6.756 0.020 1 179 27 27 LEU CA C 52.609 0.400 1 180 27 27 LEU HA H 4.536 0.020 1 181 27 27 LEU CB C 47.109 0.400 1 182 27 27 LEU HB2 H 1.397 0.020 2 183 27 27 LEU HB3 H 1.007 0.020 2 184 27 27 LEU CG C 26.552 0.400 1 185 27 27 LEU HG H 1.652 0.020 1 186 27 27 LEU HD1 H 0.926 0.020 2 187 27 27 LEU HD2 H 0.923 0.020 2 188 27 27 LEU CD1 C 24.225 0.400 1 189 27 27 LEU CD2 C 25.975 0.400 1 190 28 28 GLU N N 124.965 0.400 1 191 28 28 GLU H H 8.497 0.020 1 192 28 28 GLU CA C 55.727 0.400 1 193 28 28 GLU HA H 4.156 0.020 1 194 28 28 GLU CB C 30.208 0.400 1 195 28 28 GLU HB2 H 1.903 0.020 2 196 28 28 GLU HB3 H 1.869 0.020 2 197 28 28 GLU CG C 36.057 0.400 1 198 28 28 GLU HG2 H 2.229 0.020 2 199 28 28 GLU HG3 H 2.231 0.020 2 200 29 29 SER N N 118.553 0.400 1 201 29 29 SER H H 8.610 0.020 1 202 29 29 SER CA C 56.134 0.400 1 203 29 29 SER HA H 4.435 0.020 1 204 29 29 SER CB C 63.218 0.400 1 205 29 29 SER HB2 H 3.812 0.020 2 206 29 29 SER HB3 H 3.813 0.020 2 207 30 30 PRO CD C 50.490 0.400 1 208 30 30 PRO CA C 62.525 0.400 1 209 30 30 PRO HA H 4.502 0.020 1 210 30 30 PRO CB C 31.869 0.400 1 211 30 30 PRO HB2 H 2.135 0.020 2 212 30 30 PRO HB3 H 1.946 0.020 2 213 30 30 PRO CG C 26.763 0.400 1 214 30 30 PRO HG2 H 1.613 0.020 2 215 30 30 PRO HG3 H 1.764 0.020 2 216 30 30 PRO HD2 H 3.765 0.020 2 217 30 30 PRO HD3 H 3.689 0.020 2 218 31 31 LYS N N 119.530 0.400 1 219 31 31 LYS H H 8.495 0.020 1 220 31 31 LYS CA C 56.621 0.400 1 221 31 31 LYS HA H 4.082 0.020 1 222 31 31 LYS CB C 31.564 0.400 1 223 31 31 LYS HB2 H 1.725 0.020 2 224 31 31 LYS HB3 H 1.884 0.020 2 225 31 31 LYS CG C 24.746 0.400 1 226 31 31 LYS HG2 H 1.371 0.020 2 227 31 31 LYS HG3 H 1.463 0.020 2 228 31 31 LYS CD C 28.481 0.400 1 229 31 31 LYS HD2 H 1.621 0.020 2 230 31 31 LYS HD3 H 1.621 0.020 2 231 31 31 LYS CE C 42.007 0.400 1 232 31 31 LYS HE2 H 2.970 0.020 2 233 31 31 LYS HE3 H 2.970 0.020 2 234 32 32 LYS N N 116.608 0.400 1 235 32 32 LYS H H 7.412 0.020 1 236 32 32 LYS CA C 54.383 0.400 1 237 32 32 LYS HA H 4.424 0.020 1 238 32 32 LYS CB C 34.148 0.400 1 239 32 32 LYS HB2 H 1.787 0.020 2 240 32 32 LYS HB3 H 1.639 0.020 2 241 32 32 LYS CG C 23.652 0.400 1 242 32 32 LYS HG2 H 1.216 0.020 2 243 32 32 LYS HG3 H 1.261 0.020 2 244 32 32 LYS CD C 28.931 0.400 1 245 32 32 LYS HD2 H 1.610 0.020 2 246 32 32 LYS HD3 H 1.610 0.020 2 247 32 32 LYS CE C 41.772 0.400 1 248 32 32 LYS HE2 H 2.922 0.020 2 249 32 32 LYS HE3 H 2.923 0.020 2 250 33 33 THR N N 116.355 0.400 1 251 33 33 THR H H 8.099 0.020 1 252 33 33 THR CA C 63.000 0.400 1 253 33 33 THR HA H 3.861 0.020 1 254 33 33 THR CB C 69.236 0.400 1 255 33 33 THR HB H 3.862 0.020 1 256 33 33 THR HG2 H 1.052 0.020 1 257 33 33 THR CG2 C 21.505 0.400 1 258 34 34 ILE N N 127.469 0.400 1 259 34 34 ILE H H 8.586 0.020 1 260 34 34 ILE CA C 60.000 0.400 1 261 34 34 ILE HA H 3.904 0.020 1 262 34 34 ILE CB C 37.642 0.400 1 263 34 34 ILE HB H 1.647 0.020 1 264 34 34 ILE HG2 H 0.499 0.020 1 265 34 34 ILE CG2 C 17.360 0.400 1 266 34 34 ILE CG1 C 26.428 0.400 1 267 34 34 ILE HG12 H 0.550 0.020 2 268 34 34 ILE HG13 H 1.063 0.020 2 269 34 34 ILE HD1 H 0.178 0.020 1 270 34 34 ILE CD1 C 12.085 0.400 1 271 35 35 SER CA C 58.915 0.400 1 272 35 35 SER HA H 4.376 0.020 1 273 35 35 SER CB C 63.161 0.400 1 274 35 35 SER HB2 H 3.857 0.020 2 275 35 35 SER HB3 H 3.757 0.020 2 276 36 36 ASP N N 119.175 0.400 1 277 36 36 ASP H H 7.876 0.020 1 278 36 36 ASP CA C 50.313 0.400 1 279 36 36 ASP HA H 5.102 0.020 1 280 36 36 ASP CB C 40.614 0.400 1 281 36 36 ASP HB2 H 2.841 0.020 2 282 36 36 ASP HB3 H 2.547 0.020 2 283 37 37 PRO CD C 50.158 0.400 1 284 37 37 PRO CA C 65.354 0.400 1 285 37 37 PRO HA H 4.141 0.020 1 286 37 37 PRO CB C 31.193 0.400 1 287 37 37 PRO HB2 H 1.787 0.020 2 288 37 37 PRO HB3 H 2.214 0.020 2 289 37 37 PRO CG C 27.356 0.400 1 290 37 37 PRO HG2 H 2.201 0.020 2 291 37 37 PRO HG3 H 2.050 0.020 2 292 37 37 PRO HD2 H 3.428 0.020 2 293 37 37 PRO HD3 H 4.043 0.020 2 294 38 38 GLU N N 118.376 0.400 1 295 38 38 GLU H H 8.519 0.020 1 296 38 38 GLU CA C 61.125 0.400 1 297 38 38 GLU HA H 3.757 0.020 1 298 38 38 GLU CB C 29.140 0.400 1 299 38 38 GLU HB2 H 1.940 0.020 2 300 38 38 GLU HB3 H 2.060 0.020 2 301 38 38 GLU CG C 37.595 0.400 1 302 38 38 GLU HG2 H 2.239 0.020 2 303 38 38 GLU HG3 H 2.240 0.020 2 304 39 39 GLY N N 108.324 0.400 1 305 39 39 GLY H H 8.094 0.020 1 306 39 39 GLY CA C 47.066 0.400 1 307 39 39 GLY HA2 H 3.604 0.020 2 308 39 39 GLY HA3 H 3.807 0.020 2 309 40 40 PHE N N 123.072 0.400 1 310 40 40 PHE H H 8.487 0.020 1 311 40 40 PHE CA C 60.389 0.400 1 312 40 40 PHE HA H 4.338 0.020 1 313 40 40 PHE CB C 39.720 0.400 1 314 40 40 PHE HB2 H 2.895 0.020 2 315 40 40 PHE HB3 H 3.350 0.020 2 316 40 40 PHE CD1 C 131.204 0.400 1 317 40 40 PHE HD1 H 7.120 0.020 1 318 40 40 PHE CE1 C 131.064 0.400 1 319 40 40 PHE HE1 H 7.221 0.020 1 320 40 40 PHE CZ C 129.716 0.400 1 321 40 40 PHE HZ H 7.294 0.020 1 322 40 40 PHE CE2 C 131.170 0.400 1 323 40 40 PHE HE2 H 7.221 0.020 1 324 40 40 PHE CD2 C 131.330 0.400 1 325 40 40 PHE HD2 H 7.120 0.020 1 326 41 41 LEU N N 122.767 0.400 1 327 41 41 LEU H H 8.540 0.020 1 328 41 41 LEU CA C 57.530 0.400 1 329 41 41 LEU HA H 3.643 0.020 1 330 41 41 LEU CB C 41.639 0.400 1 331 41 41 LEU HB2 H 1.981 0.020 2 332 41 41 LEU HB3 H 1.656 0.020 2 333 41 41 LEU CG C 26.602 0.400 1 334 41 41 LEU HG H 1.833 0.020 1 335 41 41 LEU HD1 H 0.932 0.020 2 336 41 41 LEU HD2 H 0.889 0.020 2 337 41 41 LEU CD1 C 24.553 0.400 1 338 41 41 LEU CD2 C 24.431 0.400 1 339 42 42 GLN N N 119.044 0.400 1 340 42 42 GLN H H 8.052 0.020 1 341 42 42 GLN CA C 60.035 0.400 1 342 42 42 GLN HA H 3.213 0.020 1 343 42 42 GLN CB C 27.104 0.400 1 344 42 42 GLN HB2 H 0.917 0.020 2 345 42 42 GLN HB3 H 1.636 0.020 2 346 42 42 GLN CG C 33.506 0.400 1 347 42 42 GLN HG2 H 1.760 0.020 2 348 42 42 GLN HG3 H 1.685 0.020 2 349 42 42 GLN NE2 N 108.883 0.400 1 350 42 42 GLN HE21 H 6.763 0.020 2 351 42 42 GLN HE22 H 6.621 0.020 2 352 43 43 ALA N N 118.065 0.400 1 353 43 43 ALA H H 7.495 0.020 1 354 43 43 ALA CA C 54.548 0.400 1 355 43 43 ALA HA H 3.921 0.020 1 356 43 43 ALA HB H 1.336 0.020 1 357 43 43 ALA CB C 17.953 0.400 1 358 44 44 SER N N 112.447 0.400 1 359 44 44 SER H H 7.948 0.020 1 360 44 44 SER CA C 60.936 0.400 1 361 44 44 SER HA H 4.067 0.020 1 362 44 44 SER CB C 62.812 0.400 1 363 44 44 SER HB2 H 3.455 0.020 2 364 44 44 SER HB3 H 3.496 0.020 2 365 45 45 LEU N N 117.277 0.400 1 366 45 45 LEU H H 7.784 0.020 1 367 45 45 LEU CA C 54.095 0.400 1 368 45 45 LEU HA H 4.594 0.020 1 369 45 45 LEU CB C 43.183 0.400 1 370 45 45 LEU HB2 H 1.754 0.020 2 371 45 45 LEU HB3 H 1.450 0.020 2 372 45 45 LEU CG C 25.894 0.400 1 373 45 45 LEU HG H 1.970 0.020 1 374 45 45 LEU HD1 H 0.645 0.020 2 375 45 45 LEU HD2 H 0.554 0.020 2 376 45 45 LEU CD1 C 25.757 0.400 1 377 45 45 LEU CD2 C 21.354 0.400 1 378 46 46 LYS N N 121.362 0.400 1 379 46 46 LYS H H 6.897 0.020 1 380 46 46 LYS CA C 60.945 0.400 1 381 46 46 LYS HA H 3.637 0.020 1 382 46 46 LYS CB C 33.195 0.400 1 383 46 46 LYS HB2 H 1.996 0.020 2 384 46 46 LYS HB3 H 1.752 0.020 2 385 46 46 LYS CG C 24.725 0.400 1 386 46 46 LYS HG2 H 1.331 0.020 2 387 46 46 LYS HG3 H 1.331 0.020 2 388 46 46 LYS CD C 29.421 0.400 1 389 46 46 LYS HD2 H 1.458 0.020 2 390 46 46 LYS HD3 H 1.528 0.020 2 391 46 46 LYS CE C 41.634 0.400 1 392 46 46 LYS HE2 H 2.655 0.020 2 393 46 46 LYS HE3 H 2.537 0.020 2 394 47 47 ASP N N 110.253 0.400 1 395 47 47 ASP H H 7.924 0.020 1 396 47 47 ASP CA C 53.171 0.400 1 397 47 47 ASP HA H 4.580 0.020 1 398 47 47 ASP CB C 41.306 0.400 1 399 47 47 ASP HB2 H 3.541 0.020 2 400 47 47 ASP HB3 H 2.593 0.020 2 401 48 48 GLY N N 103.674 0.400 1 402 48 48 GLY H H 7.767 0.020 1 403 48 48 GLY CA C 48.062 0.400 1 404 48 48 GLY HA2 H 3.582 0.020 2 405 48 48 GLY HA3 H 4.246 0.020 2 406 49 49 VAL N N 122.677 0.400 1 407 49 49 VAL H H 8.251 0.020 1 408 49 49 VAL CA C 68.053 0.400 1 409 49 49 VAL HA H 3.263 0.020 1 410 49 49 VAL CB C 31.420 0.400 1 411 49 49 VAL HB H 2.186 0.020 1 412 49 49 VAL HG1 H 0.882 0.020 2 413 49 49 VAL HG2 H 0.920 0.020 2 414 49 49 VAL CG1 C 20.999 0.400 1 415 49 49 VAL CG2 C 23.678 0.400 1 416 50 50 VAL N N 119.408 0.400 1 417 50 50 VAL H H 8.845 0.020 1 418 50 50 VAL CA C 66.826 0.400 1 419 50 50 VAL HA H 3.386 0.020 1 420 50 50 VAL CB C 30.829 0.400 1 421 50 50 VAL HB H 1.884 0.020 1 422 50 50 VAL HG1 H 0.566 0.020 2 423 50 50 VAL HG2 H 1.133 0.020 2 424 50 50 VAL CG1 C 21.108 0.400 1 425 50 50 VAL CG2 C 23.105 0.400 1 426 51 51 LEU N N 117.454 0.400 1 427 51 51 LEU H H 8.421 0.020 1 428 51 51 LEU CA C 57.487 0.400 1 429 51 51 LEU HA H 3.560 0.020 1 430 51 51 LEU CB C 39.128 0.400 1 431 51 51 LEU HB2 H 1.420 0.020 2 432 51 51 LEU HB3 H 0.447 0.020 2 433 51 51 LEU CG C 25.706 0.400 1 434 51 51 LEU HG H 1.634 0.020 1 435 51 51 LEU HD1 H 0.622 0.020 2 436 51 51 LEU HD2 H 0.156 0.020 2 437 51 51 LEU CD1 C 26.194 0.400 1 438 51 51 LEU CD2 C 21.795 0.400 1 439 52 52 CYS N N 116.463 0.400 1 440 52 52 CYS H H 7.571 0.020 1 441 52 52 CYS CA C 65.816 0.400 1 442 52 52 CYS HA H 4.220 0.020 1 443 52 52 CYS CB C 27.397 0.400 1 444 52 52 CYS HB2 H 2.446 0.020 2 445 52 52 CYS HB3 H 3.116 0.020 2 446 52 52 CYS HG H 2.852 0.020 1 447 53 53 ARG N N 120.080 0.400 1 448 53 53 ARG H H 8.542 0.020 1 449 53 53 ARG CA C 59.205 0.400 1 450 53 53 ARG HA H 3.888 0.020 1 451 53 53 ARG CB C 29.790 0.400 1 452 53 53 ARG HB2 H 1.742 0.020 2 453 53 53 ARG HB3 H 2.021 0.020 2 454 53 53 ARG CG C 27.581 0.400 1 455 53 53 ARG HG2 H 1.610 0.020 2 456 53 53 ARG HG3 H 1.828 0.020 2 457 53 53 ARG CD C 43.530 0.400 1 458 53 53 ARG HD2 H 3.176 0.020 2 459 53 53 ARG HD3 H 3.095 0.020 2 460 53 53 ARG NE N 84.234 0.400 1 461 53 53 ARG HE H 7.137 0.020 1 462 54 54 LEU N N 121.118 0.400 1 463 54 54 LEU H H 8.942 0.020 1 464 54 54 LEU CA C 57.776 0.400 1 465 54 54 LEU HA H 3.746 0.020 1 466 54 54 LEU CB C 42.102 0.400 1 467 54 54 LEU HB2 H 2.330 0.020 2 468 54 54 LEU HB3 H 1.154 0.020 2 469 54 54 LEU CG C 26.772 0.400 1 470 54 54 LEU HG H 1.283 0.020 1 471 54 54 LEU HD1 H 0.214 0.020 2 472 54 54 LEU HD2 H 0.707 0.020 2 473 54 54 LEU CD1 C 22.858 0.400 1 474 54 54 LEU CD2 C 26.030 0.400 1 475 55 55 LEU N N 118.269 0.400 1 476 55 55 LEU H H 8.119 0.020 1 477 55 55 LEU CA C 57.732 0.400 1 478 55 55 LEU HA H 4.056 0.020 1 479 55 55 LEU CB C 41.364 0.400 1 480 55 55 LEU HB2 H 1.999 0.020 2 481 55 55 LEU HB3 H 1.718 0.020 2 482 55 55 LEU CG C 26.993 0.400 1 483 55 55 LEU HG H 1.883 0.020 1 484 55 55 LEU HD1 H 0.935 0.020 2 485 55 55 LEU HD2 H 0.848 0.020 2 486 55 55 LEU CD1 C 23.762 0.400 1 487 55 55 LEU CD2 C 26.085 0.400 1 488 56 56 GLU N N 116.708 0.400 1 489 56 56 GLU H H 7.621 0.020 1 490 56 56 GLU CA C 57.270 0.400 1 491 56 56 GLU HA H 4.167 0.020 1 492 56 56 GLU CB C 29.529 0.400 1 493 56 56 GLU HB2 H 2.040 0.020 2 494 56 56 GLU HB3 H 1.793 0.020 2 495 56 56 GLU CG C 35.000 0.400 1 496 56 56 GLU HG2 H 2.245 0.020 2 497 56 56 GLU HG3 H 2.315 0.020 2 498 57 57 ARG N N 117.239 0.400 1 499 57 57 ARG H H 7.593 0.020 1 500 57 57 ARG CA C 56.722 0.400 1 501 57 57 ARG HA H 4.112 0.020 1 502 57 57 ARG CB C 29.153 0.400 1 503 57 57 ARG HB2 H 2.072 0.020 2 504 57 57 ARG HB3 H 1.813 0.020 2 505 57 57 ARG CG C 27.206 0.400 1 506 57 57 ARG HG2 H 1.580 0.020 2 507 57 57 ARG HG3 H 1.467 0.020 2 508 57 57 ARG CD C 41.832 0.400 1 509 57 57 ARG HD2 H 3.315 0.020 2 510 57 57 ARG HD3 H 3.124 0.020 2 511 57 57 ARG NE N 84.118 0.400 1 512 57 57 ARG HE H 7.264 0.020 1 513 58 58 LEU N N 117.747 0.400 1 514 58 58 LEU H H 7.722 0.020 1 515 58 58 LEU CA C 56.621 0.400 1 516 58 58 LEU HA H 4.252 0.020 1 517 58 58 LEU CB C 43.515 0.400 1 518 58 58 LEU HB2 H 1.871 0.020 2 519 58 58 LEU HB3 H 1.487 0.020 2 520 58 58 LEU CG C 26.166 0.400 1 521 58 58 LEU HG H 1.931 0.020 1 522 58 58 LEU HD1 H 1.002 0.020 2 523 58 58 LEU HD2 H 0.994 0.020 2 524 58 58 LEU CD1 C 25.811 0.400 1 525 58 58 LEU CD2 C 21.764 0.400 1 526 59 59 LEU N N 119.714 0.400 1 527 59 59 LEU H H 8.667 0.020 1 528 59 59 LEU CA C 51.671 0.400 1 529 59 59 LEU HA H 4.674 0.020 1 530 59 59 LEU CB C 43.202 0.400 1 531 59 59 LEU HB2 H 1.624 0.020 2 532 59 59 LEU HB3 H 1.348 0.020 2 533 59 59 LEU CG C 26.194 0.400 1 534 59 59 LEU HG H 1.402 0.020 1 535 59 59 LEU HD1 H 0.842 0.020 2 536 59 59 LEU HD2 H 0.882 0.020 2 537 59 59 LEU CD1 C 25.702 0.400 1 538 59 59 LEU CD2 C 23.897 0.400 1 539 60 60 PRO CD C 49.631 0.400 1 540 60 60 PRO CA C 63.386 0.400 1 541 60 60 PRO HA H 4.468 0.020 1 542 60 60 PRO CB C 31.504 0.400 1 543 60 60 PRO HB2 H 1.804 0.020 2 544 60 60 PRO HB3 H 2.319 0.020 2 545 60 60 PRO CG C 27.131 0.400 1 546 60 60 PRO HG2 H 1.991 0.020 2 547 60 60 PRO HG3 H 2.046 0.020 2 548 60 60 PRO HD2 H 3.550 0.020 2 549 60 60 PRO HD3 H 3.338 0.020 2 550 61 61 GLY N N 113.118 0.400 1 551 61 61 GLY H H 10.087 0.020 1 552 61 61 GLY CA C 44.892 0.400 1 553 61 61 GLY HA2 H 3.793 0.020 2 554 61 61 GLY HA3 H 4.192 0.020 2 555 62 62 THR N N 116.843 0.400 1 556 62 62 THR H H 8.327 0.020 1 557 62 62 THR CA C 64.806 0.400 1 558 62 62 THR HA H 3.994 0.020 1 559 62 62 THR CB C 69.569 0.400 1 560 62 62 THR HB H 3.915 0.020 1 561 62 62 THR HG2 H 1.107 0.020 1 562 62 62 THR CG2 C 22.105 0.400 1 563 63 63 ILE N N 121.790 0.400 1 564 63 63 ILE H H 8.436 0.020 1 565 63 63 ILE CA C 58.426 0.400 1 566 63 63 ILE HA H 4.136 0.020 1 567 63 63 ILE CB C 36.257 0.400 1 568 63 63 ILE HB H 2.064 0.020 1 569 63 63 ILE HG2 H 0.761 0.020 1 570 63 63 ILE CG2 C 17.605 0.400 1 571 63 63 ILE CG1 C 25.839 0.400 1 572 63 63 ILE HG12 H 1.602 0.020 2 573 63 63 ILE HG13 H 1.821 0.020 2 574 63 63 ILE HD1 H 0.941 0.020 1 575 63 63 ILE CD1 C 10.867 0.400 1 576 64 64 GLU N N 127.774 0.400 1 577 64 64 GLU H H 9.239 0.020 1 578 64 64 GLU CA C 56.881 0.400 1 579 64 64 GLU HA H 4.258 0.020 1 580 64 64 GLU CB C 30.872 0.400 1 581 64 64 GLU HB2 H 1.936 0.020 2 582 64 64 GLU HB3 H 1.934 0.020 2 583 64 64 GLU CG C 35.982 0.400 1 584 64 64 GLU HG2 H 2.072 0.020 2 585 64 64 GLU HG3 H 2.236 0.020 2 586 65 65 LYS N N 119.714 0.400 1 587 65 65 LYS H H 7.215 0.020 1 588 65 65 LYS CA C 55.538 0.400 1 589 65 65 LYS HA H 4.290 0.020 1 590 65 65 LYS CB C 33.775 0.400 1 591 65 65 LYS HB2 H 1.544 0.020 2 592 65 65 LYS HB3 H 1.544 0.020 2 593 65 65 LYS CG C 23.762 0.400 1 594 65 65 LYS HG2 H 0.981 0.020 2 595 65 65 LYS HG3 H 0.981 0.020 2 596 65 65 LYS CD C 28.556 0.400 1 597 65 65 LYS HD2 H 1.443 0.020 2 598 65 65 LYS HD3 H 1.443 0.020 2 599 65 65 LYS CE C 41.749 0.400 1 600 65 65 LYS HE2 H 2.561 0.020 2 601 65 65 LYS HE3 H 2.701 0.020 2 602 66 66 VAL N N 123.245 0.400 1 603 66 66 VAL H H 7.962 0.020 1 604 66 66 VAL CA C 59.631 0.400 1 605 66 66 VAL HA H 4.213 0.020 1 606 66 66 VAL CB C 35.643 0.400 1 607 66 66 VAL HB H 1.748 0.020 1 608 66 66 VAL HG1 H 0.696 0.020 2 609 66 66 VAL HG2 H 0.773 0.020 2 610 66 66 VAL CG1 C 19.303 0.400 1 611 66 66 VAL CG2 C 21.327 0.400 1 612 67 67 TYR N N 127.286 0.400 1 613 67 67 TYR H H 9.599 0.020 1 614 67 67 TYR CA C 55.333 0.400 1 615 67 67 TYR HA H 4.823 0.020 1 616 67 67 TYR CB C 37.854 0.400 1 617 67 67 TYR HB2 H 2.839 0.020 2 618 67 67 TYR HB3 H 2.839 0.020 2 619 67 67 TYR CD1 C 133.935 0.400 1 620 67 67 TYR HD1 H 7.201 0.020 1 621 67 67 TYR CE1 C 117.590 0.400 1 622 67 67 TYR HE1 H 6.787 0.020 1 623 67 67 TYR CE2 C 117.820 0.400 1 624 67 67 TYR HE2 H 6.787 0.020 1 625 67 67 TYR CD2 C 133.874 0.400 1 626 67 67 TYR HD2 H 7.201 0.020 1 627 68 68 PRO CD C 51.161 0.400 1 628 68 68 PRO CA C 63.938 0.400 1 629 68 68 PRO HA H 4.185 0.020 1 630 68 68 PRO CB C 32.127 0.400 1 631 68 68 PRO HB2 H 2.233 0.020 2 632 68 68 PRO HB3 H 1.981 0.020 2 633 68 68 PRO CG C 27.056 0.400 1 634 68 68 PRO HG2 H 1.978 0.020 2 635 68 68 PRO HG3 H 1.869 0.020 2 636 68 68 PRO HD2 H 3.913 0.020 2 637 68 68 PRO HD3 H 3.915 0.020 2 638 69 69 GLU N N 117.576 0.400 1 639 69 69 GLU H H 8.262 0.020 1 640 69 69 GLU CA C 53.027 0.400 1 641 69 69 GLU HA H 4.579 0.020 1 642 69 69 GLU CB C 30.000 0.400 1 643 69 69 GLU HB2 H 1.834 0.020 2 644 69 69 GLU HB3 H 1.942 0.020 2 645 69 69 GLU CG C 36.010 0.400 1 646 69 69 GLU HG2 H 2.148 0.020 2 647 69 69 GLU HG3 H 2.091 0.020 2 648 70 70 PRO CD C 49.408 0.400 1 649 70 70 PRO CA C 62.987 0.400 1 650 70 70 PRO HA H 4.484 0.020 1 651 70 70 PRO CB C 33.650 0.400 1 652 70 70 PRO HB2 H 2.243 0.020 2 653 70 70 PRO HB3 H 2.104 0.020 2 654 70 70 PRO CG C 28.631 0.400 1 655 70 70 PRO HG2 H 2.348 0.020 2 656 70 70 PRO HG3 H 2.041 0.020 2 657 70 70 PRO HD2 H 3.611 0.020 2 658 70 70 PRO HD3 H 3.459 0.020 2 659 71 71 ARG N N 121.854 0.400 1 660 71 71 ARG H H 9.095 0.020 1 661 71 71 ARG CA C 55.005 0.400 1 662 71 71 ARG HA H 4.484 0.020 1 663 71 71 ARG CB C 31.536 0.400 1 664 71 71 ARG HB2 H 1.972 0.020 2 665 71 71 ARG HB3 H 1.729 0.020 2 666 71 71 ARG CG C 26.456 0.400 1 667 71 71 ARG HG2 H 1.744 0.020 2 668 71 71 ARG HG3 H 1.757 0.020 2 669 71 71 ARG CD C 42.957 0.400 1 670 71 71 ARG HD2 H 3.221 0.020 2 671 71 71 ARG HD3 H 3.186 0.020 2 672 71 71 ARG NE N 85.036 0.400 1 673 71 71 ARG HE H 7.255 0.020 1 674 72 72 SER N N 111.595 0.400 1 675 72 72 SER H H 7.419 0.020 1 676 72 72 SER CA C 55.769 0.400 1 677 72 72 SER HA H 4.723 0.020 1 678 72 72 SER CB C 66.710 0.400 1 679 72 72 SER HB2 H 3.775 0.020 2 680 72 72 SER HB3 H 4.137 0.020 2 681 73 73 GLU N N 123.839 0.400 1 682 73 73 GLU H H 9.170 0.020 1 683 73 73 GLU CA C 59.681 0.400 1 684 73 73 GLU HA H 3.742 0.020 1 685 73 73 GLU CB C 29.688 0.400 1 686 73 73 GLU HB2 H 2.189 0.020 2 687 73 73 GLU HB3 H 1.910 0.020 2 688 73 73 GLU CG C 35.907 0.400 1 689 73 73 GLU HG2 H 1.839 0.020 2 690 73 73 GLU HG3 H 1.840 0.020 2 691 74 74 SER N N 111.982 0.400 1 692 74 74 SER H H 8.345 0.020 1 693 74 74 SER CA C 61.574 0.400 1 694 74 74 SER HA H 3.949 0.020 1 695 74 74 SER CB C 62.014 0.400 1 696 74 74 SER HB2 H 3.781 0.020 2 697 74 74 SER HB3 H 3.780 0.020 2 698 75 75 GLU N N 122.828 0.400 1 699 75 75 GLU H H 7.396 0.020 1 700 75 75 GLU CA C 59.353 0.400 1 701 75 75 GLU HA H 3.585 0.020 1 702 75 75 GLU CB C 30.367 0.400 1 703 75 75 GLU HB2 H 1.776 0.020 2 704 75 75 GLU HB3 H 1.450 0.020 2 705 75 75 GLU CG C 35.982 0.400 1 706 75 75 GLU HG2 H 1.814 0.020 2 707 75 75 GLU HG3 H 0.703 0.020 2 708 76 76 CYS N N 117.772 0.400 1 709 76 76 CYS H H 7.563 0.020 1 710 76 76 CYS CA C 62.510 0.400 1 711 76 76 CYS HA H 4.357 0.020 1 712 76 76 CYS CB C 27.899 0.400 1 713 76 76 CYS HB2 H 2.819 0.020 2 714 76 76 CYS HB3 H 3.114 0.020 2 715 77 77 LEU N N 117.705 0.400 1 716 77 77 LEU H H 8.508 0.020 1 717 77 77 LEU CA C 57.636 0.400 1 718 77 77 LEU HA H 3.838 0.020 1 719 77 77 LEU CB C 41.207 0.400 1 720 77 77 LEU HB2 H 1.191 0.020 2 721 77 77 LEU HB3 H 1.711 0.020 2 722 77 77 LEU CG C 26.667 0.400 1 723 77 77 LEU HG H 1.234 0.020 1 724 77 77 LEU HD1 H 0.689 0.020 2 725 77 77 LEU HD2 H 0.572 0.020 2 726 77 77 LEU CD1 C 25.706 0.400 1 727 77 77 LEU CD2 C 22.678 0.400 1 728 78 78 SER N N 113.930 0.400 1 729 78 78 SER H H 8.071 0.020 1 730 78 78 SER CA C 62.179 0.400 1 731 78 78 SER HA H 4.166 0.020 1 732 78 78 SER CB C 62.602 0.400 1 733 78 78 SER HB2 H 4.299 0.020 2 734 78 78 SER HB3 H 4.125 0.020 2 735 79 79 ASN N N 119.430 0.400 1 736 79 79 ASN H H 7.836 0.020 1 737 79 79 ASN CA C 55.177 0.400 1 738 79 79 ASN HA H 4.547 0.020 1 739 79 79 ASN CB C 37.819 0.400 1 740 79 79 ASN HB2 H 2.843 0.020 2 741 79 79 ASN HB3 H 3.884 0.020 2 742 79 79 ASN ND2 N 108.666 0.400 1 743 79 79 ASN HD21 H 7.406 0.020 2 744 79 79 ASN HD22 H 8.105 0.020 2 745 80 80 ILE N N 119.469 0.400 1 746 80 80 ILE H H 8.373 0.020 1 747 80 80 ILE CA C 66.480 0.400 1 748 80 80 ILE HA H 3.636 0.020 1 749 80 80 ILE CB C 39.172 0.400 1 750 80 80 ILE HB H 1.921 0.020 1 751 80 80 ILE HG2 H 1.268 0.020 1 752 80 80 ILE CG2 C 19.030 0.400 1 753 80 80 ILE CG1 C 29.647 0.400 1 754 80 80 ILE HG12 H 2.162 0.020 2 755 80 80 ILE HG13 H 0.869 0.020 2 756 80 80 ILE HD1 H 1.269 0.020 1 757 80 80 ILE CD1 C 14.080 0.400 1 758 81 81 ARG N N 117.402 0.400 1 759 81 81 ARG H H 9.063 0.020 1 760 81 81 ARG CA C 60.412 0.400 1 761 81 81 ARG HA H 3.992 0.020 1 762 81 81 ARG CB C 29.617 0.400 1 763 81 81 ARG HB2 H 1.907 0.020 2 764 81 81 ARG HB3 H 2.052 0.020 2 765 81 81 ARG CG C 29.663 0.400 1 766 81 81 ARG HG2 H 1.580 0.020 2 767 81 81 ARG HG3 H 1.580 0.020 2 768 81 81 ARG CD C 43.311 0.400 1 769 81 81 ARG HD2 H 3.201 0.020 2 770 81 81 ARG HD3 H 3.130 0.020 2 771 81 81 ARG NE N 84.310 0.400 1 772 81 81 ARG HE H 7.183 0.020 1 773 82 82 GLU N N 124.127 0.400 1 774 82 82 GLU H H 8.445 0.020 1 775 82 82 GLU CA C 58.642 0.400 1 776 82 82 GLU HA H 4.545 0.020 1 777 82 82 GLU CB C 28.649 0.400 1 778 82 82 GLU HB2 H 2.339 0.020 2 779 82 82 GLU HB3 H 2.339 0.020 2 780 82 82 GLU CG C 35.000 0.400 1 781 82 82 GLU HG2 H 2.516 0.020 2 782 82 82 GLU HG3 H 2.947 0.020 2 783 83 83 PHE N N 121.118 0.400 1 784 83 83 PHE H H 7.844 0.020 1 785 83 83 PHE CA C 61.326 0.400 1 786 83 83 PHE HA H 4.146 0.020 1 787 83 83 PHE CB C 38.116 0.400 1 788 83 83 PHE HB2 H 3.515 0.020 2 789 83 83 PHE HB3 H 3.209 0.020 2 790 83 83 PHE HD1 H 7.114 0.020 1 791 83 83 PHE HD2 H 7.114 0.020 1 792 84 84 LEU N N 120.202 0.400 1 793 84 84 LEU H H 8.494 0.020 1 794 84 84 LEU CA C 57.676 0.400 1 795 84 84 LEU HA H 3.499 0.020 1 796 84 84 LEU CB C 41.306 0.400 1 797 84 84 LEU HB2 H 1.902 0.020 2 798 84 84 LEU HB3 H 1.312 0.020 2 799 84 84 LEU CG C 26.060 0.400 1 800 84 84 LEU HG H 1.887 0.020 1 801 84 84 LEU HD1 H 0.748 0.020 2 802 84 84 LEU HD2 H 0.136 0.020 2 803 84 84 LEU CD1 C 25.866 0.400 1 804 84 84 LEU CD2 C 20.830 0.400 1 805 85 85 ARG N N 122.767 0.400 1 806 85 85 ARG H H 8.747 0.020 1 807 85 85 ARG CA C 58.863 0.400 1 808 85 85 ARG HA H 3.932 0.020 1 809 85 85 ARG CB C 29.169 0.400 1 810 85 85 ARG HB2 H 1.946 0.020 2 811 85 85 ARG HB3 H 1.946 0.020 2 812 85 85 ARG CG C 25.371 0.400 1 813 85 85 ARG HG2 H 1.498 0.020 2 814 85 85 ARG HG3 H 1.645 0.020 2 815 85 85 ARG CD C 42.242 0.400 1 816 85 85 ARG HD2 H 3.035 0.020 2 817 85 85 ARG HD3 H 3.333 0.020 2 818 85 85 ARG NE N 81.892 0.400 1 819 85 85 ARG HE H 7.982 0.020 1 820 86 86 GLY N N 108.050 0.400 1 821 86 86 GLY H H 8.558 0.020 1 822 86 86 GLY CA C 47.052 0.400 1 823 86 86 GLY HA2 H 3.405 0.020 2 824 86 86 GLY HA3 H 3.720 0.020 2 825 87 87 CYS N N 120.507 0.400 1 826 87 87 CYS H H 8.304 0.020 1 827 87 87 CYS CA C 63.809 0.400 1 828 87 87 CYS HA H 3.756 0.020 1 829 87 87 CYS CB C 26.744 0.400 1 830 87 87 CYS HB2 H 2.268 0.020 2 831 87 87 CYS HB3 H 2.462 0.020 2 832 87 87 CYS HG H 1.315 0.020 1 833 88 88 GLY N N 106.363 0.400 1 834 88 88 GLY H H 7.858 0.020 1 835 88 88 GLY CA C 46.676 0.400 1 836 88 88 GLY HA2 H 3.810 0.020 2 837 88 88 GLY HA3 H 3.814 0.020 2 838 89 89 ALA N N 121.484 0.400 1 839 89 89 ALA H H 7.957 0.020 1 840 89 89 ALA CA C 53.633 0.400 1 841 89 89 ALA HA H 4.241 0.020 1 842 89 89 ALA HB H 1.440 0.020 1 843 89 89 ALA CB C 18.693 0.400 1 844 90 90 SER N N 110.554 0.400 1 845 90 90 SER H H 7.722 0.020 1 846 90 90 SER CA C 59.752 0.400 1 847 90 90 SER HA H 4.464 0.020 1 848 90 90 SER CB C 64.487 0.400 1 849 90 90 SER HB2 H 3.798 0.020 2 850 90 90 SER HB3 H 3.732 0.020 2 851 91 91 LEU N N 120.202 0.400 1 852 91 91 LEU H H 7.746 0.020 1 853 91 91 LEU CA C 54.412 0.400 1 854 91 91 LEU HA H 4.506 0.020 1 855 91 91 LEU CB C 44.626 0.400 1 856 91 91 LEU HB2 H 1.735 0.020 2 857 91 91 LEU HB3 H 1.429 0.020 2 858 91 91 LEU CG C 26.381 0.400 1 859 91 91 LEU HG H 1.489 0.020 1 860 91 91 LEU HD1 H 0.744 0.020 2 861 91 91 LEU HD2 H 0.816 0.020 2 862 91 91 LEU CD1 C 26.349 0.400 1 863 91 91 LEU CD2 C 22.636 0.400 1 864 92 92 ARG N N 116.660 0.400 1 865 92 92 ARG H H 7.962 0.020 1 866 92 92 ARG CA C 56.144 0.400 1 867 92 92 ARG HA H 4.184 0.020 1 868 92 92 ARG CB C 27.566 0.400 1 869 92 92 ARG HB2 H 1.875 0.020 2 870 92 92 ARG HB3 H 1.807 0.020 2 871 92 92 ARG CG C 26.756 0.400 1 872 92 92 ARG HG2 H 1.510 0.020 2 873 92 92 ARG HG3 H 1.508 0.020 2 874 92 92 ARG CD C 42.957 0.400 1 875 92 92 ARG HD2 H 3.148 0.020 2 876 92 92 ARG HD3 H 3.149 0.020 2 877 92 92 ARG NE N 84.557 0.400 1 878 92 92 ARG HE H 7.107 0.020 1 879 93 93 LEU N N 119.225 0.400 1 880 93 93 LEU H H 7.092 0.020 1 881 93 93 LEU CA C 53.965 0.400 1 882 93 93 LEU HA H 4.382 0.020 1 883 93 93 LEU CB C 43.833 0.400 1 884 93 93 LEU HB2 H 1.465 0.020 2 885 93 93 LEU HB3 H 1.383 0.020 2 886 93 93 LEU CG C 26.175 0.400 1 887 93 93 LEU HG H 1.492 0.020 1 888 93 93 LEU HD1 H 0.829 0.020 2 889 93 93 LEU HD2 H 0.755 0.020 2 890 93 93 LEU CD1 C 25.264 0.400 1 891 93 93 LEU CD2 C 24.827 0.400 1 892 94 94 GLU N N 123.988 0.400 1 893 94 94 GLU H H 8.538 0.020 1 894 94 94 GLU CA C 56.376 0.400 1 895 94 94 GLU HA H 4.270 0.020 1 896 94 94 GLU CB C 29.559 0.400 1 897 94 94 GLU HB2 H 1.996 0.020 2 898 94 94 GLU HB3 H 1.952 0.020 2 899 94 94 GLU CG C 35.907 0.400 1 900 94 94 GLU HG2 H 2.238 0.020 2 901 94 94 GLU HG3 H 2.268 0.020 2 902 95 95 THR N N 115.988 0.400 1 903 95 95 THR H H 8.398 0.020 1 904 95 95 THR CA C 59.797 0.400 1 905 95 95 THR HA H 4.549 0.020 1 906 95 95 THR CB C 68.168 0.400 1 907 95 95 THR HB H 3.890 0.020 1 908 95 95 THR HG2 H 0.975 0.020 1 909 95 95 THR CG2 C 21.165 0.400 1 910 96 96 PHE N N 117.515 0.400 1 911 96 96 PHE H H 7.393 0.020 1 912 96 96 PHE CA C 55.062 0.400 1 913 96 96 PHE HA H 4.809 0.020 1 914 96 96 PHE CB C 38.608 0.400 1 915 96 96 PHE HB2 H 3.514 0.020 2 916 96 96 PHE HB3 H 2.930 0.020 2 917 96 96 PHE CD1 C 133.891 0.400 1 918 96 96 PHE HD1 H 7.273 0.020 1 919 96 96 PHE CE1 C 130.774 0.400 1 920 96 96 PHE HE1 H 7.246 0.020 1 921 96 96 PHE CZ C 129.000 0.400 1 922 96 96 PHE HZ H 7.080 0.020 1 923 96 96 PHE CE2 C 130.942 0.400 1 924 96 96 PHE HE2 H 7.246 0.020 1 925 96 96 PHE CD2 C 133.918 0.400 1 926 96 96 PHE HD2 H 7.273 0.020 1 927 97 97 ASP N N 119.925 0.400 1 928 97 97 ASP H H 9.205 0.020 1 929 97 97 ASP CA C 53.201 0.400 1 930 97 97 ASP HA H 4.844 0.020 1 931 97 97 ASP CB C 43.473 0.400 1 932 97 97 ASP HB2 H 2.791 0.020 2 933 97 97 ASP HB3 H 2.605 0.020 2 934 98 98 ALA N N 128.568 0.400 1 935 98 98 ALA H H 9.208 0.020 1 936 98 98 ALA CA C 56.521 0.400 1 937 98 98 ALA HA H 4.135 0.020 1 938 98 98 ALA HB H 1.423 0.020 1 939 98 98 ALA CB C 18.966 0.400 1 940 99 99 ASN N N 113.485 0.400 1 941 99 99 ASN H H 8.787 0.020 1 942 99 99 ASN CA C 56.072 0.400 1 943 99 99 ASN HA H 4.557 0.020 1 944 99 99 ASN CB C 38.262 0.400 1 945 99 99 ASN HB2 H 2.841 0.020 2 946 99 99 ASN HB3 H 2.723 0.020 2 947 99 99 ASN ND2 N 112.684 0.400 1 948 99 99 ASN HD21 H 7.825 0.020 2 949 99 99 ASN HD22 H 6.761 0.020 2 950 100 100 ASP N N 121.301 0.400 1 951 100 100 ASP H H 8.223 0.020 1 952 100 100 ASP CA C 57.815 0.400 1 953 100 100 ASP HA H 4.351 0.020 1 954 100 100 ASP CB C 39.632 0.400 1 955 100 100 ASP HB2 H 2.894 0.020 2 956 100 100 ASP HB3 H 3.116 0.020 2 957 101 101 LEU N N 115.787 0.400 1 958 101 101 LEU H H 6.969 0.020 1 959 101 101 LEU CA C 56.477 0.400 1 960 101 101 LEU HA H 4.492 0.020 1 961 101 101 LEU CB C 42.208 0.400 1 962 101 101 LEU HB2 H 2.100 0.020 2 963 101 101 LEU HB3 H 1.439 0.020 2 964 101 101 LEU CG C 27.501 0.400 1 965 101 101 LEU HG H 1.619 0.020 1 966 101 101 LEU HD1 H 0.986 0.020 2 967 101 101 LEU HD2 H 1.032 0.020 2 968 101 101 LEU CD1 C 22.749 0.400 1 969 101 101 LEU CD2 C 27.124 0.400 1 970 102 102 TYR N N 119.103 0.400 1 971 102 102 TYR H H 8.477 0.020 1 972 102 102 TYR CA C 62.539 0.400 1 973 102 102 TYR HA H 4.046 0.020 1 974 102 102 TYR CB C 39.446 0.400 1 975 102 102 TYR HB2 H 3.040 0.020 2 976 102 102 TYR HB3 H 2.997 0.020 2 977 102 102 TYR CD1 C 133.307 0.400 1 978 102 102 TYR HD1 H 7.224 0.020 1 979 102 102 TYR CE1 C 117.785 0.400 1 980 102 102 TYR HE1 H 6.869 0.020 1 981 102 102 TYR CE2 C 117.910 0.400 1 982 102 102 TYR HE2 H 6.869 0.020 1 983 102 102 TYR CD2 C 133.272 0.400 1 984 102 102 TYR HD2 H 7.224 0.020 1 985 103 103 GLN N N 110.722 0.400 1 986 103 103 GLN H H 7.892 0.020 1 987 103 103 GLN CA C 54.960 0.400 1 988 103 103 GLN HA H 4.274 0.020 1 989 103 103 GLN CB C 28.576 0.400 1 990 103 103 GLN HB2 H 2.371 0.020 2 991 103 103 GLN HB3 H 1.981 0.020 2 992 103 103 GLN CG C 33.356 0.400 1 993 103 103 GLN HG2 H 2.643 0.020 2 994 103 103 GLN HG3 H 2.517 0.020 2 995 103 103 GLN NE2 N 111.471 0.400 1 996 103 103 GLN HE21 H 7.709 0.020 2 997 103 103 GLN HE22 H 6.896 0.020 2 998 104 104 GLY N N 107.956 0.400 1 999 104 104 GLY H H 7.474 0.020 1 1000 104 104 GLY CA C 46.416 0.400 1 1001 104 104 GLY HA2 H 3.713 0.020 2 1002 104 104 GLY HA3 H 3.856 0.020 2 1003 105 105 GLN N N 117.340 0.400 1 1004 105 105 GLN H H 8.086 0.020 1 1005 105 105 GLN CA C 55.524 0.400 1 1006 105 105 GLN HA H 4.379 0.020 1 1007 105 105 GLN CB C 29.982 0.400 1 1008 105 105 GLN HB2 H 2.077 0.020 2 1009 105 105 GLN HB3 H 1.819 0.020 2 1010 105 105 GLN CG C 33.506 0.400 1 1011 105 105 GLN HG2 H 2.282 0.020 2 1012 105 105 GLN HG3 H 2.281 0.020 2 1013 105 105 GLN NE2 N 111.762 0.400 1 1014 105 105 GLN HE21 H 7.427 0.020 2 1015 105 105 GLN HE22 H 6.848 0.020 2 1016 106 106 ASN N N 115.988 0.400 1 1017 106 106 ASN H H 8.634 0.020 1 1018 106 106 ASN CA C 53.028 0.400 1 1019 106 106 ASN HA H 4.650 0.020 1 1020 106 106 ASN CB C 37.181 0.400 1 1021 106 106 ASN HB2 H 2.902 0.020 2 1022 106 106 ASN HB3 H 2.722 0.020 2 1023 106 106 ASN ND2 N 113.685 0.400 1 1024 106 106 ASN HD21 H 7.808 0.020 2 1025 106 106 ASN HD22 H 6.938 0.020 2 1026 107 107 PHE N N 121.790 0.400 1 1027 107 107 PHE H H 8.954 0.020 1 1028 107 107 PHE CA C 61.428 0.400 1 1029 107 107 PHE HA H 4.006 0.020 1 1030 107 107 PHE CB C 38.537 0.400 1 1031 107 107 PHE HB2 H 3.111 0.020 2 1032 107 107 PHE HB3 H 2.844 0.020 2 1033 107 107 PHE CD1 C 131.766 0.400 1 1034 107 107 PHE HD1 H 7.189 0.020 1 1035 107 107 PHE CE1 C 129.891 0.400 1 1036 107 107 PHE HE1 H 6.986 0.020 1 1037 107 107 PHE CZ C 127.464 0.400 1 1038 107 107 PHE HZ H 6.753 0.020 1 1039 107 107 PHE CE2 C 129.936 0.400 1 1040 107 107 PHE HE2 H 6.986 0.020 1 1041 107 107 PHE CD2 C 131.832 0.400 1 1042 107 107 PHE HD2 H 7.189 0.020 1 1043 108 108 ASN N N 116.351 0.400 1 1044 108 108 ASN H H 8.838 0.020 1 1045 108 108 ASN CA C 56.448 0.400 1 1046 108 108 ASN HA H 4.141 0.020 1 1047 108 108 ASN CB C 36.992 0.400 1 1048 108 108 ASN HB2 H 2.794 0.020 2 1049 108 108 ASN HB3 H 2.726 0.020 2 1050 108 108 ASN ND2 N 113.148 0.400 1 1051 108 108 ASN HD21 H 7.652 0.020 2 1052 108 108 ASN HD22 H 6.972 0.020 2 1053 109 109 LYS N N 119.897 0.400 1 1054 109 109 LYS H H 7.476 0.020 1 1055 109 109 LYS CA C 58.546 0.400 1 1056 109 109 LYS HA H 4.052 0.020 1 1057 109 109 LYS CB C 32.560 0.400 1 1058 109 109 LYS HB2 H 1.936 0.020 2 1059 109 109 LYS HB3 H 1.865 0.020 2 1060 109 109 LYS CG C 24.990 0.400 1 1061 109 109 LYS HG2 H 1.480 0.020 2 1062 109 109 LYS HG3 H 1.549 0.020 2 1063 109 109 LYS CD C 28.931 0.400 1 1064 109 109 LYS HD2 H 1.763 0.020 2 1065 109 109 LYS HD3 H 1.766 0.020 2 1066 109 109 LYS CE C 41.855 0.400 1 1067 109 109 LYS HE2 H 3.025 0.020 2 1068 109 109 LYS HE3 H 3.025 0.020 2 1069 110 110 VAL N N 121.057 0.400 1 1070 110 110 VAL H H 6.788 0.020 1 1071 110 110 VAL CA C 64.256 0.400 1 1072 110 110 VAL HA H 2.982 0.020 1 1073 110 110 VAL CB C 29.934 0.400 1 1074 110 110 VAL HB H 1.394 0.020 1 1075 110 110 VAL HG1 H 0.136 0.020 2 1076 110 110 VAL HG2 H 0.012 0.020 2 1077 110 110 VAL CG1 C 19.303 0.400 1 1078 110 110 VAL CG2 C 19.303 0.400 1 1079 111 111 LEU N N 118.614 0.400 1 1080 111 111 LEU H H 7.699 0.020 1 1081 111 111 LEU CA C 57.616 0.400 1 1082 111 111 LEU HA H 3.607 0.020 1 1083 111 111 LEU CB C 40.932 0.400 1 1084 111 111 LEU HB2 H 1.390 0.020 2 1085 111 111 LEU HB3 H 1.214 0.020 2 1086 111 111 LEU CG C 24.581 0.400 1 1087 111 111 LEU HG H 0.751 0.020 1 1088 111 111 LEU HD1 H 0.797 0.020 2 1089 111 111 LEU HD2 H 0.733 0.020 2 1090 111 111 LEU CD1 C 24.389 0.400 1 1091 111 111 LEU CD2 C 24.772 0.400 1 1092 112 112 SER N N 112.263 0.400 1 1093 112 112 SER H H 8.033 0.020 1 1094 112 112 SER CA C 61.578 0.400 1 1095 112 112 SER HA H 4.058 0.020 1 1096 112 112 SER CB C 62.397 0.400 1 1097 112 112 SER HB2 H 3.893 0.020 2 1098 112 112 SER HB3 H 3.891 0.020 2 1099 113 113 SER N N 117.745 0.400 1 1100 113 113 SER H H 7.578 0.020 1 1101 113 113 SER CA C 62.452 0.400 1 1102 113 113 SER HA H 4.440 0.020 1 1103 113 113 SER CB C 63.309 0.400 1 1104 113 113 SER HB2 H 4.151 0.020 2 1105 113 113 SER HB3 H 4.298 0.020 2 1106 114 114 LEU N N 121.403 0.400 1 1107 114 114 LEU H H 7.972 0.020 1 1108 114 114 LEU CA C 57.632 0.400 1 1109 114 114 LEU HA H 4.294 0.020 1 1110 114 114 LEU CB C 41.466 0.400 1 1111 114 114 LEU HB2 H 2.082 0.020 2 1112 114 114 LEU HB3 H 1.500 0.020 2 1113 114 114 LEU CG C 26.722 0.400 1 1114 114 114 LEU HG H 1.978 0.020 1 1115 114 114 LEU HD1 H 0.724 0.020 2 1116 114 114 LEU HD2 H 0.852 0.020 2 1117 114 114 LEU CD1 C 26.030 0.400 1 1118 114 114 LEU CD2 C 22.177 0.400 1 1119 115 115 VAL N N 121.973 0.400 1 1120 115 115 VAL H H 8.367 0.020 1 1121 115 115 VAL CA C 65.986 0.400 1 1122 115 115 VAL HA H 3.617 0.020 1 1123 115 115 VAL CB C 31.333 0.400 1 1124 115 115 VAL HB H 2.136 0.020 1 1125 115 115 VAL HG1 H 0.830 0.020 2 1126 115 115 VAL HG2 H 0.924 0.020 2 1127 115 115 VAL CG1 C 20.905 0.400 1 1128 115 115 VAL CG2 C 22.105 0.400 1 1129 116 116 THR N N 118.370 0.400 1 1130 116 116 THR H H 8.018 0.020 1 1131 116 116 THR CA C 66.800 0.400 1 1132 116 116 THR HA H 3.830 0.020 1 1133 116 116 THR CB C 67.811 0.400 1 1134 116 116 THR HB H 4.371 0.020 1 1135 116 116 THR HG2 H 1.270 0.020 1 1136 116 116 THR CG2 C 22.694 0.400 1 1137 117 117 LEU N N 122.462 0.400 1 1138 117 117 LEU H H 8.661 0.020 1 1139 117 117 LEU CA C 57.978 0.400 1 1140 117 117 LEU HA H 3.987 0.020 1 1141 117 117 LEU CB C 41.553 0.400 1 1142 117 117 LEU HB2 H 1.774 0.020 2 1143 117 117 LEU HB3 H 2.232 0.020 2 1144 117 117 LEU CG C 27.103 0.400 1 1145 117 117 LEU HG H 1.763 0.020 1 1146 117 117 LEU HD1 H 0.909 0.020 2 1147 117 117 LEU HD2 H 1.133 0.020 2 1148 117 117 LEU CD1 C 23.923 0.400 1 1149 117 117 LEU CD2 C 26.076 0.400 1 1150 118 118 ASN N N 118.753 0.400 1 1151 118 118 ASN H H 7.736 0.020 1 1152 118 118 ASN CA C 56.036 0.400 1 1153 118 118 ASN HA H 3.549 0.020 1 1154 118 118 ASN CB C 37.236 0.400 1 1155 118 118 ASN HB2 H 0.822 0.020 2 1156 118 118 ASN HB3 H 2.352 0.020 2 1157 118 118 ASN ND2 N 108.194 0.400 1 1158 118 118 ASN HD21 H 5.527 0.020 2 1159 118 118 ASN HD22 H 6.121 0.020 2 1160 119 119 LYS N N 118.814 0.400 1 1161 119 119 LYS H H 7.596 0.020 1 1162 119 119 LYS CA C 59.507 0.400 1 1163 119 119 LYS HA H 3.833 0.020 1 1164 119 119 LYS CB C 32.092 0.400 1 1165 119 119 LYS HB2 H 1.884 0.020 2 1166 119 119 LYS HB3 H 1.942 0.020 2 1167 119 119 LYS CG C 24.548 0.400 1 1168 119 119 LYS HG2 H 1.460 0.020 2 1169 119 119 LYS HG3 H 1.322 0.020 2 1170 119 119 LYS CD C 28.931 0.400 1 1171 119 119 LYS HD2 H 1.596 0.020 2 1172 119 119 LYS HD3 H 1.597 0.020 2 1173 119 119 LYS CE C 41.910 0.400 1 1174 119 119 LYS HE2 H 2.863 0.020 2 1175 119 119 LYS HE3 H 2.862 0.020 2 1176 120 120 VAL N N 114.212 0.400 1 1177 120 120 VAL H H 8.651 0.020 1 1178 120 120 VAL CA C 64.531 0.400 1 1179 120 120 VAL HA H 4.082 0.020 1 1180 120 120 VAL CB C 31.747 0.400 1 1181 120 120 VAL HB H 2.297 0.020 1 1182 120 120 VAL HG1 H 1.031 0.020 2 1183 120 120 VAL HG2 H 1.121 0.020 2 1184 120 120 VAL CG1 C 21.063 0.400 1 1185 120 120 VAL CG2 C 21.166 0.400 1 1186 121 121 THR N N 109.088 0.400 1 1187 121 121 THR H H 7.689 0.020 1 1188 121 121 THR CA C 62.697 0.400 1 1189 121 121 THR HA H 4.411 0.020 1 1190 121 121 THR CB C 69.654 0.400 1 1191 121 121 THR HB H 4.561 0.020 1 1192 121 121 THR HG2 H 1.377 0.020 1 1193 121 121 THR CG2 C 22.156 0.400 1 1194 122 122 ALA N N 125.515 0.400 1 1195 122 122 ALA H H 7.651 0.020 1 1196 122 122 ALA CA C 53.979 0.400 1 1197 122 122 ALA HA H 4.270 0.020 1 1198 122 122 ALA HB H 1.413 0.020 1 1199 122 122 ALA CB C 18.593 0.400 1 1200 123 123 ASP N N 117.454 0.400 1 1201 123 123 ASP H H 8.163 0.020 1 1202 123 123 ASP CA C 54.441 0.400 1 1203 123 123 ASP HA H 4.633 0.020 1 1204 123 123 ASP CB C 40.701 0.400 1 1205 123 123 ASP HB2 H 2.755 0.020 2 1206 123 123 ASP HB3 H 2.663 0.020 2 1207 124 124 ILE N N 118.859 0.400 1 1208 124 124 ILE H H 7.780 0.020 1 1209 124 124 ILE CA C 62.074 0.400 1 1210 124 124 ILE HA H 4.139 0.020 1 1211 124 124 ILE CB C 38.435 0.400 1 1212 124 124 ILE HB H 1.981 0.020 1 1213 124 124 ILE HG2 H 0.958 0.020 1 1214 124 124 ILE CG2 C 17.230 0.400 1 1215 124 124 ILE CG1 C 27.374 0.400 1 1216 124 124 ILE HG12 H 1.552 0.020 2 1217 124 124 ILE HG13 H 1.240 0.020 2 1218 124 124 ILE HD1 H 0.887 0.020 1 1219 124 124 ILE CD1 C 13.315 0.400 1 1220 125 125 GLY N N 111.803 0.400 1 1221 125 125 GLY H H 8.323 0.020 1 1222 125 125 GLY CA C 45.334 0.400 1 1223 125 125 GLY HA2 H 3.953 0.020 2 1224 125 125 GLY HA3 H 3.953 0.020 2 1225 126 126 LEU N N 127.225 0.400 1 1226 126 126 LEU H H 7.724 0.020 1 1227 126 126 LEU CA C 56.202 0.400 1 1228 126 126 LEU HA H 4.207 0.020 1 1229 126 126 LEU CB C 43.039 0.400 1 1230 126 126 LEU HB2 H 1.602 0.020 2 1231 126 126 LEU HB3 H 1.603 0.020 2 1232 126 126 LEU CG C 26.989 0.400 1 1233 126 126 LEU HG H 1.595 0.020 1 1234 126 126 LEU HD1 H 0.908 0.020 2 1235 126 126 LEU HD2 H 0.872 0.020 2 1236 126 126 LEU CD1 C 25.155 0.400 1 1237 126 126 LEU CD2 C 22.913 0.400 1 stop_ save_