============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 86 rings ring int. center anis. iso. TRP 4 1.040 96.531 72.508 22.158 -99.200 -91.000 TRP6 4 1.020 97.040 74.415 20.857 -99.200 -91.000 HIS 18 0.900 115.498 55.551 17.374 -99.200 -91.000 PHE 24 1.000 107.968 52.703 26.411 -99.200 -91.000 TYR 25 0.840 107.828 45.563 29.172 -99.200 -91.000 HIS 28 0.900 101.930 51.297 39.009 -99.200 -91.000 PHE 45 1.000 101.144 52.988 34.636 -99.200 -91.000 TYR 48 0.840 97.521 58.489 27.659 -99.200 -91.000 HIS 49 0.900 102.273 49.389 24.697 -99.200 -91.000 TYR 51 0.840 94.692 56.861 23.397 -99.200 -91.000 PHE 53 1.000 104.921 51.783 21.616 -99.200 -91.000 PHE 73 1.000 84.281 59.352 42.289 -99.200 -91.000 TYR 82 0.840 103.234 66.654 33.337 -99.200 -91.000 TRP 99 1.040 94.089 63.611 41.114 -99.200 -91.000 TRP6 99 1.020 92.397 62.125 40.362 -99.200 -91.000 PHE 108 1.000 106.813 58.644 27.046 -99.200 -91.000 TYR 113 0.840 109.784 62.069 16.382 -99.200 -91.000 TYR 117 0.840 114.240 55.486 6.310 -99.200 -91.000 PHE 120 1.000 105.996 52.993 16.884 -99.200 -91.000 PHE 133 1.000 93.741 80.980 34.747 -99.200 -91.000 HIS 135 0.900 85.434 74.800 36.541 -99.200 -91.000 HIS 145 0.900 69.230 68.981 19.044 -99.200 -91.000 TYR 146 0.840 69.757 60.475 25.130 -99.200 -91.000 PHE 161 1.000 92.625 61.581 23.123 -99.200 -91.000 PHE 164 1.000 89.121 71.991 27.518 -99.200 -91.000 HIS 168 0.900 78.147 73.875 33.415 -99.200 -91.000 TRP 169 1.040 75.263 65.642 31.428 -99.200 -91.000 TRP6 169 1.020 75.408 63.394 32.156 -99.200 -91.000 HIS 170 0.900 71.960 73.516 31.029 -99.200 -91.000 PHE 177 1.000 64.333 66.217 34.826 -99.200 -91.000 TYR 179 0.840 69.153 62.527 37.322 -99.200 -91.000 PHE 184 1.000 60.689 63.919 43.781 -99.200 -91.000 TYR 193 0.840 63.796 66.122 23.149 -99.200 -91.000 HIS 197 0.900 65.548 60.064 22.043 -99.200 -91.000 TYR 199 0.840 71.794 61.289 29.207 -99.200 -91.000 TYR 210 0.840 85.307 56.533 28.968 -99.200 -91.000 PHE 222 1.000 70.133 67.430 37.760 -99.200 -91.000 HIS 227 0.900 67.079 78.343 30.327 -99.200 -91.000 TRP 231 1.040 63.337 70.802 35.803 -99.200 -91.000 TRP6 231 1.020 64.376 70.533 37.918 -99.200 -91.000 TYR 243 0.840 46.448 82.878 36.141 -99.200 -91.000 PHE 249 1.000 51.593 74.992 33.756 -99.200 -91.000 TYR 260 0.840 61.295 77.034 48.428 -99.200 -91.000 PHE 262 1.000 60.849 68.423 42.577 -99.200 -91.000 PHE 266 1.000 66.244 66.778 40.985 -99.200 -91.000 PHE 267 1.000 69.053 70.744 43.545 -99.200 -91.000 PHE 274 1.000 75.328 63.893 38.541 -99.200 -91.000 PHE 278 1.000 82.657 73.591 44.315 -99.200 -91.000 HIS 280 0.900 76.171 76.224 37.042 -99.200 -91.000 PHE 288 1.000 62.675 88.740 37.563 -99.200 -91.000 TRP 291 1.040 57.975 83.539 39.305 -99.200 -91.000 TRP6 291 1.020 60.191 83.955 40.027 -99.200 -91.000 PHE 300 1.000 55.995 84.050 49.217 -99.200 -91.000 PHE 306 1.000 60.418 89.266 49.064 -99.200 -91.000 PHE 310 1.000 57.218 90.128 40.479 -99.200 -91.000 PHE 316 1.000 61.384 83.317 50.030 -99.200 -91.000 TYR 317 0.840 64.065 78.738 43.305 -99.200 -91.000 TRP 335 1.040 74.047 79.399 34.351 -99.200 -91.000 TRP6 335 1.020 76.048 79.067 33.116 -99.200 -91.000 PHE 339 1.000 78.033 89.526 42.107 -99.200 -91.000 TRP 354 1.040 75.351 83.824 31.768 -99.200 -91.000 TRP6 354 1.020 73.928 84.332 29.941 -99.200 -91.000 TYR 359 0.840 84.737 88.835 29.000 -99.200 -91.000 PHE 371 1.000 80.182 85.930 46.961 -99.200 -91.000 TRP 379 1.040 87.083 81.182 25.675 -99.200 -91.000 TRP6 379 1.020 87.948 81.306 27.890 -99.200 -91.000 TYR 380 0.840 77.756 81.282 26.037 -99.200 -91.000 TYR 386 0.840 84.457 81.590 5.796 -99.200 -91.000 TRP 390 1.040 92.311 78.494 15.135 -99.200 -91.000 TRP6 390 1.020 94.394 78.990 16.150 -99.200 -91.000 TYR 393 0.840 85.909 80.556 20.160 -99.200 -91.000 TYR 394 0.840 96.469 80.378 21.421 -99.200 -91.000 PHE 401 1.000 89.527 90.085 36.589 -99.200 -91.000 PHE 411 1.000 89.495 83.753 35.427 -99.200 -91.000 TRP 419 1.040 75.164 77.309 26.197 -99.200 -91.000 TRP6 419 1.020 74.092 76.577 28.179 -99.200 -91.000 TYR 422 0.840 70.298 76.648 16.450 -99.200 -91.000 TRP 433 1.040 86.638 67.881 20.699 -99.200 -91.000 TRP6 433 1.020 87.693 68.783 22.633 -99.200 -91.000 TRP 444 1.040 98.585 72.807 30.989 -99.200 -91.000 TRP6 444 1.020 98.046 71.064 32.502 -99.200 -91.000 TYR 456 0.840 97.847 77.183 10.719 -99.200 -91.000 HIS 462 0.900 96.089 68.393 20.456 -99.200 -91.000 TYR 477 0.840 93.735 78.338 5.012 -99.200 -91.000 TYR 480 0.840 99.148 66.455 3.290 -99.200 -91.000 HIS 483 0.900 98.228 61.769 11.484 -99.200 -91.000