============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. HIS 3 0.900 197.409 98.392 76.548 -99.200 -91.000 TYR 4 0.840 205.231 102.908 77.203 -99.200 -91.000 TRP 16 1.040 218.040 118.237 71.574 -99.200 -91.000 TRP6 16 1.020 216.568 116.397 71.318 -99.200 -91.000 PHE 34 1.000 229.395 93.804 85.408 -99.200 -91.000 PHE 40 1.000 219.818 99.202 74.762 -99.200 -91.000 PHE 51 1.000 217.262 97.508 79.420 -99.200 -91.000 PHE 52 1.000 225.490 97.552 81.794 -99.200 -91.000 HIS 63 0.900 239.741 87.682 84.614 -99.200 -91.000 PHE 74 1.000 234.326 84.261 77.887 -99.200 -91.000 PHE 93 1.000 221.606 87.305 82.479 -99.200 -91.000 TRP 98 1.040 227.499 87.216 70.166 -99.200 -91.000 TRP6 98 1.020 226.491 87.763 68.097 -99.200 -91.000 TRP 109 1.040 211.421 96.527 82.137 -99.200 -91.000 TRP6 109 1.020 212.362 98.426 81.085 -99.200 -91.000 TYR 127 0.840 206.286 91.230 78.586 -99.200 -91.000 TRP 138 1.040 217.382 86.271 57.174 -99.200 -91.000 TRP6 138 1.020 217.568 87.749 59.012 -99.200 -91.000 PHE 156 1.000 200.015 93.435 68.585 -99.200 -91.000 TYR 158 0.840 205.124 97.211 65.927 -99.200 -91.000 PHE 171 1.000 220.936 89.096 51.923 -99.200 -91.000 TYR 172 0.840 219.347 95.337 55.317 -99.200 -91.000 PHE 193 1.000 217.534 102.058 50.366 -99.200 -91.000 HIS 194 0.900 225.461 97.501 55.507 -99.200 -91.000 PHE 195 1.000 217.503 100.319 56.016 -99.200 -91.000 TYR 201 0.840 211.677 108.825 65.789 -99.200 -91.000 TRP 215 1.040 228.205 98.325 50.397 -99.200 -91.000 TRP6 215 1.020 226.280 97.866 49.108 -99.200 -91.000 TRP 222 1.040 214.454 107.921 55.549 -99.200 -91.000 TRP6 222 1.020 212.215 107.258 55.151 -99.200 -91.000 PHE 225 1.000 208.839 99.126 61.643 -99.200 -91.000 TYR 231 0.840 209.415 97.298 53.523 -99.200 -91.000 TYR 235 0.840 220.618 105.568 52.288 -99.200 -91.000 PHE 241 1.000 226.811 114.390 53.553 -99.200 -91.000 TYR 264 0.840 235.904 100.900 57.602 -99.200 -91.000 PHE 269 1.000 220.313 110.925 68.505 -99.200 -91.000 PHE 271 1.000 214.665 111.707 68.618 -99.200 -91.000 TYR 273 0.840 210.341 116.991 66.475 -99.200 -91.000 TRP 278 1.040 215.360 118.876 66.848 -99.200 -91.000 TRP6 278 1.020 216.933 120.419 67.708 -99.200 -91.000 PHE 291 1.000 225.983 113.094 69.610 -99.200 -91.000 TRP 295 1.040 215.140 123.120 63.868 -99.200 -91.000 TRP6 295 1.020 213.870 121.175 63.425 -99.200 -91.000 TRP 300 1.040 211.828 112.690 56.608 -99.200 -91.000 TRP6 300 1.020 213.220 111.292 57.909 -99.200 -91.000 TRP 319 1.040 238.873 110.107 73.039 -99.200 -91.000 TRP6 319 1.020 239.507 110.365 70.775 -99.200 -91.000 TYR 322 0.840 228.028 101.759 68.687 -99.200 -91.000 PHE 326 1.000 216.323 107.978 76.447 -99.200 -91.000 PHE 342 1.000 220.728 113.604 72.578 -99.200 -91.000 TRP 343 1.040 221.361 105.720 74.096 -99.200 -91.000 TRP6 343 1.020 223.351 104.810 73.177 -99.200 -91.000 TRP 357 1.040 241.255 100.050 80.276 -99.200 -91.000 TRP6 357 1.020 239.683 101.810 80.162 -99.200 -91.000 PHE 365 1.000 222.722 116.005 76.954 -99.200 -91.000 TRP 375 1.040 229.593 123.699 79.636 -99.200 -91.000 TRP6 375 1.020 229.441 122.785 81.819 -99.200 -91.000 TRP 377 1.040 226.883 118.478 80.661 -99.200 -91.000 TRP6 377 1.020 225.820 119.650 78.904 -99.200 -91.000 PHE 385 1.000 240.801 104.489 84.704 -99.200 -91.000