============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. TRP 11 1.040 9.628 71.997 48.029 -99.200 -91.000 TRP6 11 1.020 9.403 73.184 45.988 -99.200 -91.000 PHE 16 1.000 14.901 74.398 45.613 -99.200 -91.000 TRP 19 1.040 25.161 69.596 45.150 -99.200 -91.000 TRP6 19 1.020 27.425 69.343 44.456 -99.200 -91.000 TRP 22 1.040 29.193 67.354 49.703 -99.200 -91.000 TRP6 22 1.020 28.648 65.321 50.778 -99.200 -91.000 PHE 37 1.000 45.892 76.156 40.165 -99.200 -91.000 TRP 40 1.040 36.109 72.323 45.047 -99.200 -91.000 TRP6 40 1.020 38.004 73.181 46.198 -99.200 -91.000 TRP 41 1.040 31.872 75.177 36.430 -99.200 -91.000 TRP6 41 1.020 31.152 73.617 34.785 -99.200 -91.000 TRP 48 1.040 36.809 78.819 47.186 -99.200 -91.000 TRP6 48 1.020 35.325 80.351 48.250 -99.200 -91.000 PHE 61 1.000 29.107 81.429 44.647 -99.200 -91.000 TRP 62 1.040 24.314 84.866 38.364 -99.200 -91.000 TRP6 62 1.020 23.081 83.336 37.030 -99.200 -91.000 HIS 79 0.900 19.317 91.317 27.109 -99.200 -91.000 PHE 99 1.000 21.292 78.475 42.158 -99.200 -91.000 PHE 104 1.000 23.125 84.905 51.876 -99.200 -91.000 HIS 116 0.900 31.491 89.306 31.868 -99.200 -91.000 HIS 118 0.900 27.479 90.885 29.483 -99.200 -91.000 HIS 121 0.900 29.925 85.921 33.452 -99.200 -91.000 HIS 137 0.900 40.074 89.350 55.567 -99.200 -91.000 PHE 140 1.000 32.832 92.482 47.875 -99.200 -91.000 TRP 150 1.040 30.580 93.819 43.680 -99.200 -91.000 TRP6 150 1.020 32.687 93.477 42.653 -99.200 -91.000 TRP 153 1.040 23.848 95.504 43.440 -99.200 -91.000 TRP6 153 1.020 25.234 93.747 42.657 -99.200 -91.000 PHE 182 1.000 41.045 89.083 24.086 -99.200 -91.000 TYR 197 0.840 21.734 102.420 15.246 -99.200 -91.000 TYR 212 0.840 40.001 89.265 37.099 -99.200 -91.000 TYR 222 0.840 43.483 84.151 29.678 -99.200 -91.000 HIS 223 0.900 36.811 83.294 35.076 -99.200 -91.000 HIS 228 0.900 31.627 87.212 21.775 -99.200 -91.000 TYR 229 0.840 40.251 82.709 18.636 -99.200 -91.000 TYR 232 0.840 46.370 91.761 22.470 -99.200 -91.000 TYR 233 0.840 41.290 84.165 23.925 -99.200 -91.000 HIS 236 0.900 45.777 88.580 27.054 -99.200 -91.000 TYR 240 0.840 51.541 87.894 31.205 -99.200 -91.000 TYR 249 0.840 31.352 74.108 23.772 -99.200 -91.000 PHE 280 1.000 34.831 79.310 32.794 -99.200 -91.000 HIS 281 0.900 28.704 81.615 30.516 -99.200 -91.000 HIS 282 0.900 30.707 73.150 29.620 -99.200 -91.000 TRP 285 1.040 22.431 81.286 30.202 -99.200 -91.000 TRP6 285 1.020 21.036 81.880 32.024 -99.200 -91.000 PHE 288 1.000 23.407 80.760 24.378 -99.200 -91.000 TRP 299 1.040 43.313 67.733 22.093 -99.200 -91.000 TRP6 299 1.020 43.667 65.605 23.078 -99.200 -91.000 TYR 308 0.840 45.416 71.721 18.490 -99.200 -91.000 PHE 310 1.000 45.223 72.595 22.971 -99.200 -91.000 PHE 313 1.000 39.009 68.178 34.271 -99.200 -91.000 PHE 314 1.000 36.059 67.491 27.217 -99.200 -91.000 TRP 315 1.040 35.630 70.618 37.029 -99.200 -91.000 TRP6 315 1.020 36.387 72.836 37.392 -99.200 -91.000 TYR 321 0.840 42.212 70.376 36.661 -99.200 -91.000 TYR 323 0.840 48.447 72.383 36.150 -99.200 -91.000 HIS 331 0.900 35.784 62.566 29.076 -99.200 -91.000 TYR 332 0.840 35.060 66.060 38.961 -99.200 -91.000 HIS 334 0.900 29.794 65.484 40.380 -99.200 -91.000 PHE 335 1.000 33.860 59.238 47.329 -99.200 -91.000 PHE 338 1.000 27.399 53.359 47.867 -99.200 -91.000 PHE 342 1.000 29.846 43.545 49.120 -99.200 -91.000 TYR 350 0.840 19.124 34.579 46.541 -99.200 -91.000 PHE 353 1.000 17.800 40.539 46.548 -99.200 -91.000