============================================================================= 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 40.039 42.400 15.973 -99.200 -91.000 TRP6 6 1.020 40.283 40.056 15.841 -99.200 -91.000 TRP 28 1.040 22.726 35.470 14.934 -99.200 -91.000 TRP6 28 1.020 25.072 35.442 15.189 -99.200 -91.000 TYR 48 0.840 29.017 23.918 7.335 -99.200 -91.000 PHE 49 1.000 18.988 25.842 11.667 -99.200 -91.000 TYR 50 0.840 22.063 19.402 8.924 -99.200 -91.000 TRP 52 1.040 28.793 17.942 12.158 -99.200 -91.000 TRP6 52 1.020 27.539 19.520 10.936 -99.200 -91.000 PHE 67 1.000 29.936 27.569 35.772 -99.200 -91.000 HIS 80 0.900 19.064 25.655 29.481 -99.200 -91.000 TYR 81 0.840 26.792 19.542 25.579 -99.200 -91.000 PHE 108 1.000 22.645 12.758 16.820 -99.200 -91.000 TYR 115 0.840 21.741 14.328 7.412 -99.200 -91.000 TRP 119 1.040 27.836 13.678 7.606 -99.200 -91.000 TRP6 119 1.020 27.396 15.463 6.135 -99.200 -91.000 PHE 137 1.000 28.018 21.794 35.100 -99.200 -91.000 TRP 140 1.040 32.125 24.887 39.274 -99.200 -91.000 TRP6 140 1.020 29.872 24.885 39.980 -99.200 -91.000 TYR 146 0.840 25.756 22.838 43.808 -99.200 -91.000 TRP 155 1.040 29.726 7.290 36.984 -99.200 -91.000 TRP6 155 1.020 31.559 6.904 35.552 -99.200 -91.000 TYR 164 0.840 31.393 4.845 19.782 -99.200 -91.000 TYR 168 0.840 31.885 0.102 18.872 -99.200 -91.000 TRP 169 1.040 41.026 1.212 21.531 -99.200 -91.000 TRP6 169 1.020 43.044 0.777 20.381 -99.200 -91.000 TYR 174 0.840 33.852 8.188 6.450 -99.200 -91.000 TRP 177 1.040 40.226 18.097 8.459 -99.200 -91.000 TRP6 177 1.020 39.680 19.918 9.869 -99.200 -91.000 PHE 185 1.000 48.189 13.164 16.695 -99.200 -91.000 PHE 186 1.000 40.323 16.229 16.948 -99.200 -91.000 HIS 192 0.900 46.423 8.365 26.419 -99.200 -91.000 PHE 201 1.000 33.036 12.842 36.740 -99.200 -91.000 TRP 211 1.040 34.719 1.333 30.142 -99.200 -91.000 TRP6 211 1.020 33.372 0.786 32.002 -99.200 -91.000 TYR 222 0.840 46.693 3.038 16.000 -99.200 -91.000 PHE 226 1.000 47.771 7.893 14.042 -99.200 -91.000 TRP 227 1.040 58.200 10.941 15.165 -99.200 -91.000 TRP6 227 1.020 57.998 13.231 14.671 -99.200 -91.000 TYR 231 0.840 54.774 14.459 7.623 -99.200 -91.000 PHE 236 1.000 49.085 4.918 10.520 -99.200 -91.000 HIS 253 0.900 40.917 21.599 20.907 -99.200 -91.000 PHE 255 1.000 48.893 23.292 27.485 -99.200 -91.000 PHE 266 1.000 52.587 12.178 18.965 -99.200 -91.000 HIS 277 0.900 53.532 25.618 14.562 -99.200 -91.000 PHE 284 1.000 47.969 24.446 4.977 -99.200 -91.000 TYR 288 0.840 45.876 28.251 1.327 -99.200 -91.000 TYR 305 0.840 42.672 17.974 3.331 -99.200 -91.000 TYR 310 0.840 33.793 22.237 2.272 -99.200 -91.000 TYR 311 0.840 32.170 25.977 -0.012 -99.200 -91.000 TRP 316 1.040 38.847 25.532 6.520 -99.200 -91.000 TRP6 316 1.020 37.241 24.167 7.549 -99.200 -91.000 PHE 317 1.000 38.478 33.879 9.580 -99.200 -91.000 TYR 328 0.840 49.365 32.862 21.418 -99.200 -91.000 TYR 332 0.840 51.134 27.531 31.595 -99.200 -91.000 TRP 334 1.040 59.488 25.722 25.653 -99.200 -91.000 TRP6 334 1.020 59.105 26.902 23.663 -99.200 -91.000 PHE 349 1.000 58.956 25.985 16.397 -99.200 -91.000 PHE 350 1.000 62.927 25.584 19.469 -99.200 -91.000 TYR 354 0.840 68.549 32.858 18.345 -99.200 -91.000 TYR 362 0.840 69.873 26.895 24.184 -99.200 -91.000 TYR 369 0.840 63.164 30.883 28.362 -99.200 -91.000 PHE 379 1.000 56.007 31.149 13.245 -99.200 -91.000 PHE 383 1.000 50.973 31.003 12.332 -99.200 -91.000 HIS 390 0.900 42.545 38.178 5.435 -99.200 -91.000 PHE 401 1.000 41.754 33.310 6.501 -99.200 -91.000 TRP 416 1.040 36.075 23.970 15.955 -99.200 -91.000 TRP6 416 1.020 36.291 22.053 14.605 -99.200 -91.000 TYR 418 0.840 31.783 33.734 15.982 -99.200 -91.000 TRP 436 1.040 44.964 15.748 29.466 -99.200 -91.000 TRP6 436 1.020 45.805 13.571 29.055 -99.200 -91.000 TYR 457 0.840 27.522 0.945 25.212 -99.200 -91.000 TRP 465 1.040 20.351 19.964 35.111 -99.200 -91.000 TRP6 465 1.020 22.563 19.416 35.696 -99.200 -91.000