============================================================================= 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. TYR 9 0.840 -11.912 -9.196 7.397 -99.200 -91.000 TRP 34 1.040 11.914 -17.709 24.531 -99.200 -91.000 TRP6 34 1.020 12.987 -16.058 23.236 -99.200 -91.000 TYR 39 0.840 10.192 -14.975 40.413 -99.200 -91.000 PHE 47 1.000 18.016 -14.252 43.172 -99.200 -91.000 TRP 49 1.040 10.800 -9.360 49.542 -99.200 -91.000 TRP6 49 1.020 9.189 -7.901 48.639 -99.200 -91.000 PHE 58 1.000 30.299 -12.512 45.431 -99.200 -91.000 TYR 73 0.840 24.724 11.059 28.877 -99.200 -91.000 PHE 88 1.000 17.265 2.955 14.798 -99.200 -91.000 TRP 91 1.040 8.649 1.236 13.054 -99.200 -91.000 TRP6 91 1.020 6.489 1.928 12.409 -99.200 -91.000 HIS 97 0.900 4.748 1.511 24.038 -99.200 -91.000 PHE 101 1.000 0.670 -1.786 29.653 -99.200 -91.000 HIS 112 0.900 -4.670 5.742 53.724 -99.200 -91.000 TYR 120 0.840 4.390 6.883 56.155 -99.200 -91.000 PHE 128 1.000 11.850 -5.250 44.680 -99.200 -91.000 PHE 132 1.000 16.040 8.182 46.019 -99.200 -91.000 PHE 148 1.000 9.574 -1.581 40.337 -99.200 -91.000 PHE 149 1.000 2.906 0.921 44.044 -99.200 -91.000 PHE 153 1.000 0.333 -12.364 40.974 -99.200 -91.000 TYR 159 0.840 -1.579 -18.689 42.532 -99.200 -91.000 PHE 173 1.000 -0.605 -13.756 16.883 -99.200 -91.000 TYR 180 0.840 -7.049 -0.865 13.797 -99.200 -91.000 TRP 207 1.040 -12.046 19.105 14.254 -99.200 -91.000 TRP6 207 1.020 -12.252 17.164 12.924 -99.200 -91.000 HIS 209 0.900 -3.188 24.198 10.438 -99.200 -91.000 TYR 213 0.840 -5.208 17.825 17.165 -99.200 -91.000 PHE 216 1.000 -8.859 16.314 24.245 -99.200 -91.000 PHE 226 1.000 0.336 16.918 38.912 -99.200 -91.000 PHE 236 1.000 -4.004 13.578 22.072 -99.200 -91.000 PHE 241 1.000 -5.869 0.938 28.478 -99.200 -91.000 HIS 253 0.900 -0.447 5.347 19.943 -99.200 -91.000 HIS 260 0.900 -9.542 2.314 10.480 -99.200 -91.000 HIS 273 0.900 -20.042 -3.864 -3.074 -99.200 -91.000 TRP 274 1.040 -16.729 -4.240 0.309 -99.200 -91.000 TRP6 274 1.020 -14.390 -4.026 0.523 -99.200 -91.000 TYR 280 0.840 -12.555 -1.956 13.049 -99.200 -91.000 PHE 290 1.000 2.671 1.973 7.099 -99.200 -91.000 PHE 296 1.000 9.637 -9.017 10.801 -99.200 -91.000 TYR 299 0.840 13.134 -0.663 14.458 -99.200 -91.000 TRP 311 1.040 20.575 -13.889 15.474 -99.200 -91.000 TRP6 311 1.020 20.802 -15.820 16.799 -99.200 -91.000 TYR 315 0.840 6.432 -16.042 5.505 -99.200 -91.000 TYR 318 0.840 0.610 -20.529 10.544 -99.200 -91.000 PHE 330 1.000 10.777 -8.609 21.874 -99.200 -91.000 PHE 332 1.000 12.506 -7.017 32.035 -99.200 -91.000 PHE 334 1.000 11.528 -3.610 20.426 -99.200 -91.000 PHE 336 1.000 16.902 -1.729 20.640 -99.200 -91.000 HIS 338 0.900 13.537 2.297 28.217 -99.200 -91.000 TYR 352 0.840 11.550 19.746 7.085 -99.200 -91.000 TRP 355 1.040 6.228 26.436 14.512 -99.200 -91.000 TRP6 355 1.020 4.860 26.419 16.430 -99.200 -91.000 HIS 364 0.900 12.621 18.383 32.527 -99.200 -91.000 PHE 367 1.000 9.432 12.201 30.207 -99.200 -91.000 PHE 368 1.000 2.075 9.801 31.106 -99.200 -91.000 TRP 371 1.040 0.710 21.966 27.868 -99.200 -91.000 TRP6 371 1.020 1.697 23.929 27.012 -99.200 -91.000 PHE 409 1.000 3.927 13.324 35.851 -99.200 -91.000 HIS 413 0.900 3.731 7.393 42.323 -99.200 -91.000 HIS 416 0.900 7.602 16.537 35.369 -99.200 -91.000 PHE 418 1.000 8.587 8.102 40.198 -99.200 -91.000 HIS 431 0.900 8.454 -8.546 34.282 -99.200 -91.000 TYR 436 0.840 26.569 -10.377 30.003 -99.200 -91.000 TRP 439 1.040 18.708 -14.177 29.967 -99.200 -91.000 TRP6 439 1.020 17.061 -15.487 28.885 -99.200 -91.000 PHE 442 1.000 17.798 -18.756 24.789 -99.200 -91.000 TYR 471 0.840 25.326 -5.874 38.591 -99.200 -91.000 TRP 480 1.040 17.711 -2.060 30.208 -99.200 -91.000 TRP6 480 1.020 18.737 -0.236 31.317 -99.200 -91.000 PHE 506 1.000 11.165 -7.809 16.399 -99.200 -91.000 PHE 515 1.000 -5.647 -14.290 10.282 -99.200 -91.000 TRP 516 1.040 4.768 -12.336 7.393 -99.200 -91.000 TRP6 516 1.020 5.547 -10.731 8.943 -99.200 -91.000 TRP 517 1.040 3.956 -8.752 4.766 -99.200 -91.000 TRP6 517 1.020 4.549 -8.346 2.523 -99.200 -91.000 PHE 523 1.000 -3.004 -8.169 2.938 -99.200 -91.000 PHE 536 1.000 6.404 6.901 9.712 -99.200 -91.000 HIS 545 0.900 -2.608 20.293 6.142 -99.200 -91.000 HIS 552 0.900 16.064 5.189 0.949 -99.200 -91.000 PHE 554 1.000 12.425 3.667 10.024 -99.200 -91.000 TYR 559 0.840 14.243 21.393 3.974 -99.200 -91.000 HIS 561 0.900 21.975 16.298 -1.300 -99.200 -91.000 PHE 563 1.000 14.019 16.422 4.538 -99.200 -91.000 TRP 577 1.040 -7.285 -4.261 -0.540 -99.200 -91.000 TRP6 577 1.020 -5.051 -3.841 -1.153 -99.200 -91.000