============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. TRP 6 1.040 40.184 42.587 16.049 -99.200 -91.000 TRP6 6 1.020 40.561 40.247 16.024 -99.200 -91.000 TRP 28 1.040 22.682 35.662 15.036 -99.200 -91.000 TRP6 28 1.020 25.043 35.670 15.234 -99.200 -91.000 TYR 48 0.840 29.026 24.025 7.556 -99.200 -91.000 PHE 49 1.000 18.889 25.975 11.829 -99.200 -91.000 TYR 50 0.840 21.966 19.440 8.988 -99.200 -91.000 TRP 52 1.040 28.778 18.097 12.163 -99.200 -91.000 TRP6 52 1.020 27.541 19.735 10.969 -99.200 -91.000 PHE 67 1.000 29.988 27.697 35.879 -99.200 -91.000 HIS 80 0.900 19.068 25.785 29.519 -99.200 -91.000 TYR 81 0.840 26.811 19.701 25.669 -99.200 -91.000 PHE 108 1.000 22.692 12.796 16.926 -99.200 -91.000 TYR 115 0.840 21.762 14.327 7.586 -99.200 -91.000 TRP 119 1.040 27.851 13.720 7.776 -99.200 -91.000 TRP6 119 1.020 27.309 15.563 6.395 -99.200 -91.000 PHE 137 1.000 28.191 22.066 35.143 -99.200 -91.000 TRP 140 1.040 32.196 25.041 39.388 -99.200 -91.000 TRP6 140 1.020 29.918 25.146 40.031 -99.200 -91.000 TYR 146 0.840 25.899 23.103 43.902 -99.200 -91.000 TRP 155 1.040 29.640 7.344 37.113 -99.200 -91.000 TRP6 155 1.020 31.506 6.858 35.731 -99.200 -91.000 TYR 164 0.840 31.412 4.855 19.889 -99.200 -91.000 TYR 168 0.840 31.971 0.103 19.001 -99.200 -91.000 TRP 169 1.040 41.025 1.303 21.692 -99.200 -91.000 TRP6 169 1.020 43.085 0.863 20.595 -99.200 -91.000 TYR 174 0.840 33.875 8.326 6.485 -99.200 -91.000 TRP 177 1.040 40.374 18.160 8.565 -99.200 -91.000 TRP6 177 1.020 39.878 19.985 10.013 -99.200 -91.000 PHE 185 1.000 48.284 13.249 16.688 -99.200 -91.000 PHE 186 1.000 40.490 16.325 17.102 -99.200 -91.000 HIS 192 0.900 46.423 8.493 26.460 -99.200 -91.000 PHE 201 1.000 33.059 12.974 36.885 -99.200 -91.000 TRP 211 1.040 34.742 1.455 30.279 -99.200 -91.000 TRP6 211 1.020 33.361 0.809 32.096 -99.200 -91.000 TYR 222 0.840 46.720 3.091 16.113 -99.200 -91.000 PHE 226 1.000 47.916 7.836 14.247 -99.200 -91.000 TRP 227 1.040 58.298 10.906 15.216 -99.200 -91.000 TRP6 227 1.020 58.127 13.211 14.701 -99.200 -91.000 TYR 231 0.840 54.875 14.405 7.654 -99.200 -91.000 PHE 236 1.000 49.057 4.881 10.612 -99.200 -91.000 HIS 253 0.900 40.938 21.664 20.941 -99.200 -91.000 PHE 255 1.000 48.871 23.544 27.549 -99.200 -91.000 PHE 266 1.000 52.735 12.342 19.113 -99.200 -91.000 HIS 277 0.900 53.551 25.791 14.617 -99.200 -91.000 PHE 284 1.000 48.035 24.541 5.051 -99.200 -91.000 TYR 288 0.840 46.045 28.467 1.431 -99.200 -91.000 TYR 305 0.840 42.704 18.058 3.477 -99.200 -91.000 TYR 310 0.840 33.836 22.146 2.435 -99.200 -91.000 TYR 311 0.840 32.108 26.001 0.115 -99.200 -91.000 TRP 316 1.040 39.015 25.616 6.564 -99.200 -91.000 TRP6 316 1.020 37.331 24.273 7.556 -99.200 -91.000 PHE 317 1.000 38.406 34.004 9.534 -99.200 -91.000 TYR 328 0.840 49.453 33.128 21.463 -99.200 -91.000 TYR 332 0.840 51.179 27.849 31.599 -99.200 -91.000 TRP 334 1.040 59.611 25.965 25.701 -99.200 -91.000 TRP6 334 1.020 59.280 27.116 23.660 -99.200 -91.000 PHE 349 1.000 58.989 26.147 16.339 -99.200 -91.000 PHE 350 1.000 63.105 25.766 19.418 -99.200 -91.000 TYR 354 0.840 68.599 33.029 18.350 -99.200 -91.000 TYR 362 0.840 70.046 27.138 24.205 -99.200 -91.000 TYR 369 0.840 63.298 31.169 28.331 -99.200 -91.000 PHE 379 1.000 56.035 31.449 13.146 -99.200 -91.000 PHE 383 1.000 51.036 31.219 12.459 -99.200 -91.000 HIS 390 0.900 42.667 38.374 5.391 -99.200 -91.000 PHE 401 1.000 41.739 33.421 6.466 -99.200 -91.000 TRP 416 1.040 36.185 24.192 16.112 -99.200 -91.000 TRP6 416 1.020 36.391 22.267 14.739 -99.200 -91.000 TYR 418 0.840 31.886 33.941 16.146 -99.200 -91.000 TRP 436 1.040 45.038 15.979 29.436 -99.200 -91.000 TRP6 436 1.020 45.977 13.841 29.012 -99.200 -91.000 TYR 457 0.840 27.527 1.034 25.387 -99.200 -91.000 TRP 465 1.040 20.295 20.113 35.099 -99.200 -91.000 TRP6 465 1.020 22.571 19.629 35.500 -99.200 -91.000