============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. PHE 2 1.000 29.223 55.107 55.173 -99.200 -91.000 TYR 6 0.840 31.482 42.499 60.481 -99.200 -91.000 TYR 8 0.840 30.127 40.682 50.260 -99.200 -91.000 PHE 18 1.000 33.271 44.938 51.887 -99.200 -91.000 TRP 34 1.040 22.236 43.485 49.156 -99.200 -91.000 TRP6 34 1.020 24.284 42.322 49.198 -99.200 -91.000 TRP 35 1.040 23.507 51.454 51.350 -99.200 -91.000 TRP6 35 1.020 24.482 52.209 53.360 -99.200 -91.000 HIS 38 0.900 35.427 54.124 42.957 -99.200 -91.000 TYR 47 0.840 24.422 47.459 43.176 -99.200 -91.000 TYR 52 0.840 29.170 41.887 55.846 -99.200 -91.000 TRP 64 1.040 37.605 49.453 70.385 -99.200 -91.000 TRP6 64 1.020 36.263 51.233 71.115 -99.200 -91.000 TYR 65 0.840 29.424 51.403 69.950 -99.200 -91.000 PHE 66 1.000 31.600 43.230 69.498 -99.200 -91.000 PHE 88 1.000 38.835 45.834 74.172 -99.200 -91.000 TYR 100 0.840 28.043 54.720 74.914 -99.200 -91.000 PHE 107 1.000 41.068 30.338 84.028 -99.200 -91.000 HIS 117 0.900 29.207 42.199 81.719 -99.200 -91.000 TYR 118 0.840 35.250 46.589 84.996 -99.200 -91.000 PHE 128 1.000 31.775 59.293 76.580 -99.200 -91.000 TYR 129 0.840 32.047 58.709 85.652 -99.200 -91.000 PHE 136 1.000 39.633 57.532 80.352 -99.200 -91.000 TYR 145 0.840 44.802 54.975 81.752 -99.200 -91.000 TYR 146 0.840 40.461 51.975 82.180 -99.200 -91.000 HIS 149 0.900 49.725 51.841 82.166 -99.200 -91.000 HIS 155 0.900 44.594 40.951 81.512 -99.200 -91.000 TRP 176 1.040 11.312 36.965 47.173 -99.200 -91.000 TRP6 176 1.020 11.654 35.867 49.227 -99.200 -91.000 PHE 194 1.000 4.552 16.438 54.665 -99.200 -91.000 TRP 198 1.040 19.558 17.584 48.565 -99.200 -91.000 TRP6 198 1.020 21.204 16.139 47.696 -99.200 -91.000 TRP 202 1.040 22.213 32.149 44.484 -99.200 -91.000 TRP6 202 1.020 23.315 34.245 44.608 -99.200 -91.000 PHE 223 1.000 7.388 28.406 49.071 -99.200 -91.000 HIS 235 0.900 15.385 37.299 67.649 -99.200 -91.000 TYR 242 0.840 20.827 34.109 53.139 -99.200 -91.000 TYR 251 0.840 15.387 23.591 44.368 -99.200 -91.000 TYR 256 0.840 25.903 24.200 56.074 -99.200 -91.000 PHE 265 1.000 26.030 20.372 69.951 -99.200 -91.000 TYR 273 0.840 33.146 14.810 78.660 -99.200 -91.000 TYR 292 0.840 11.279 38.740 65.231 -99.200 -91.000 TYR 298 0.840 4.745 33.662 61.149 -99.200 -91.000 HIS 300 0.900 8.393 26.625 64.187 -99.200 -91.000 PHE 321 1.000 11.563 31.069 60.386 -99.200 -91.000 TYR 332 0.840 1.438 18.223 58.944 -99.200 -91.000 PHE 340 1.000 -0.209 17.057 63.464 -99.200 -91.000 TRP 344 1.040 8.091 17.591 69.980 -99.200 -91.000 TRP6 344 1.020 8.413 15.499 68.959 -99.200 -91.000 TYR 352 0.840 -11.375 21.009 70.325 -99.200 -91.000 PHE 355 1.000 -1.909 23.344 64.523 -99.200 -91.000 TRP 362 1.040 1.588 20.580 74.625 -99.200 -91.000 TRP6 362 1.020 -0.031 20.110 76.291 -99.200 -91.000 PHE 364 1.000 10.864 26.709 75.381 -99.200 -91.000 TYR 379 0.840 3.764 12.725 75.707 -99.200 -91.000 TYR 395 0.840 1.259 10.353 80.958 -99.200 -91.000 HIS 408 0.900 7.777 17.329 85.830 -99.200 -91.000 TRP 415 1.040 4.026 20.050 78.738 -99.200 -91.000 TRP6 415 1.020 5.317 18.543 80.032 -99.200 -91.000 PHE 425 1.000 7.287 30.525 72.997 -99.200 -91.000 TYR 427 0.840 7.487 33.385 83.805 -99.200 -91.000 PHE 431 1.000 11.814 29.586 85.415 -99.200 -91.000 TYR 435 0.840 16.787 26.641 86.593 -99.200 -91.000 PHE 436 1.000 21.755 26.821 86.516 -99.200 -91.000