============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 99 rings ring int. center anis. iso. TYR 21 0.840 23.432 -45.412 56.594 -99.200 -91.000 HIS 32 0.900 12.132 -29.975 62.155 -99.200 -91.000 TYR 58 0.840 27.450 -42.489 72.759 -99.200 -91.000 HIS 65 0.900 26.164 -25.538 79.048 -99.200 -91.000 TYR 69 0.840 26.669 -29.681 68.462 -99.200 -91.000 TYR 70 0.840 30.228 -36.918 72.419 -99.200 -91.000 TYR 89 0.840 18.313 -28.018 62.019 -99.200 -91.000 TYR 90 0.840 21.063 -25.079 66.562 -99.200 -91.000 PHE 95 1.000 28.097 -36.252 60.021 -99.200 -91.000 TYR 112 0.840 28.502 -24.734 76.029 -99.200 -91.000 TYR 117 0.840 15.575 -16.598 73.470 -99.200 -91.000 PHE 124 1.000 14.827 -4.077 56.193 -99.200 -91.000 TYR 125 0.840 12.017 3.474 59.776 -99.200 -91.000 TRP 129 1.040 15.246 -8.576 53.777 -99.200 -91.000 TRP6 129 1.020 16.094 -9.905 55.533 -99.200 -91.000 HIS 131 0.900 6.778 -16.278 50.922 -99.200 -91.000 PHE 140 1.000 23.631 -17.548 55.447 -99.200 -91.000 TYR 141 0.840 17.902 -15.856 59.320 -99.200 -91.000 TYR 149 0.840 12.407 -13.292 59.905 -99.200 -91.000 TYR 151 0.840 6.888 -9.790 58.902 -99.200 -91.000 TYR 158 0.840 -2.440 -5.622 56.042 -99.200 -91.000 HIS 159 0.900 5.941 -4.354 62.575 -99.200 -91.000 TRP 164 1.040 -1.654 -0.798 65.094 -99.200 -91.000 TRP6 164 1.020 -2.978 -1.618 66.873 -99.200 -91.000 TYR 168 0.840 0.276 -9.535 58.120 -99.200 -91.000 PHE 190 1.000 7.488 -15.264 61.263 -99.200 -91.000 TRP 192 1.040 3.588 -10.574 62.741 -99.200 -91.000 TRP6 192 1.020 2.007 -9.183 63.836 -99.200 -91.000 HIS 195 0.900 6.542 0.771 64.933 -99.200 -91.000 TRP 202 1.040 -1.596 4.228 76.195 -99.200 -91.000 TRP6 202 1.020 -0.407 2.260 75.634 -99.200 -91.000 PHE 214 1.000 0.750 -9.931 69.702 -99.200 -91.000 TYR 218 0.840 -1.615 -20.090 69.269 -99.200 -91.000 PHE 225 1.000 2.324 -14.141 69.011 -99.200 -91.000 PHE 228 1.000 10.036 -4.932 67.149 -99.200 -91.000 PHE 229 1.000 4.856 -0.111 72.921 -99.200 -91.000 TYR 248 0.840 -5.304 -7.647 78.735 -99.200 -91.000 PHE 253 1.000 -1.662 -14.661 72.141 -99.200 -91.000 TYR 270 0.840 15.693 3.070 69.298 -99.200 -91.000 TRP 274 1.040 17.792 8.603 70.089 -99.200 -91.000 TRP6 274 1.020 16.069 7.926 68.619 -99.200 -91.000 TYR 281 0.840 10.673 4.349 78.120 -99.200 -91.000 TRP 297 1.040 20.676 -0.735 75.407 -99.200 -91.000 TRP6 297 1.020 19.406 1.129 76.086 -99.200 -91.000 TRP 313 1.040 23.848 3.855 81.692 -99.200 -91.000 TRP6 313 1.020 21.769 4.101 80.578 -99.200 -91.000 TYR 323 0.840 16.049 -10.831 72.251 -99.200 -91.000 TRP 325 1.040 17.124 -3.307 66.455 -99.200 -91.000 TRP6 325 1.020 14.785 -3.391 66.260 -99.200 -91.000 TRP 326 1.040 25.716 -4.263 66.283 -99.200 -91.000 TRP6 326 1.020 26.967 -5.390 64.629 -99.200 -91.000 PHE 328 1.000 27.807 -3.632 59.853 -99.200 -91.000 TYR 333 0.840 22.343 4.674 59.314 -99.200 -91.000 HIS 337 0.900 27.664 5.238 51.226 -99.200 -91.000 TYR 344 0.840 35.069 -3.182 62.663 -99.200 -91.000 PHE 357 1.000 24.711 -9.023 68.842 -99.200 -91.000 HIS 364 0.900 20.232 -3.279 48.986 -99.200 -91.000 TYR 373 0.840 29.476 -17.754 57.771 -99.200 -91.000 TYR 378 0.840 29.490 -10.912 69.431 -99.200 -91.000 TRP 380 1.040 27.666 -21.943 68.877 -99.200 -91.000 TRP6 380 1.020 25.642 -23.160 68.995 -99.200 -91.000 TYR 385 0.840 33.214 -12.243 65.478 -99.200 -91.000 TRP 388 1.040 39.990 -8.157 59.475 -99.200 -91.000 TRP6 388 1.020 39.091 -7.205 57.502 -99.200 -91.000 TRP 391 1.040 34.302 -9.481 55.312 -99.200 -91.000 TRP6 391 1.020 36.102 -9.280 53.835 -99.200 -91.000 PHE 409 1.000 30.590 -4.824 45.216 -99.200 -91.000 HIS 412 0.900 38.864 -1.958 47.784 -99.200 -91.000 HIS 421 0.900 21.454 7.151 62.982 -99.200 -91.000 TYR 423 0.840 28.457 1.855 63.176 -99.200 -91.000 PHE 438 1.000 49.886 8.470 42.943 -99.200 -91.000 PHE 442 1.000 50.308 13.894 40.770 -99.200 -91.000 TYR 448 0.840 54.499 8.479 40.738 -99.200 -91.000 PHE 453 1.000 51.518 4.917 38.178 -99.200 -91.000 TYR 458 0.840 46.891 -6.676 42.856 -99.200 -91.000 PHE 460 1.000 42.794 2.631 40.717 -99.200 -91.000 TRP 486 1.040 25.716 0.264 45.696 -99.200 -91.000 TRP6 486 1.020 23.427 -0.264 45.764 -99.200 -91.000 HIS 488 0.900 26.268 -2.521 35.661 -99.200 -91.000 PHE 490 1.000 34.597 -2.744 43.062 -99.200 -91.000 TYR 511 0.840 48.396 8.145 26.690 -99.200 -91.000 PHE 512 1.000 46.689 15.616 31.172 -99.200 -91.000 TYR 516 0.840 40.036 17.045 30.765 -99.200 -91.000 HIS 518 0.900 38.235 6.065 28.610 -99.200 -91.000 PHE 527 1.000 24.283 13.501 36.750 -99.200 -91.000 TYR 528 0.840 21.965 6.306 32.568 -99.200 -91.000 TYR 538 0.840 13.024 8.219 52.783 -99.200 -91.000 PHE 557 1.000 40.052 14.756 36.090 -99.200 -91.000 PHE 563 1.000 51.042 19.059 39.639 -99.200 -91.000 PHE 564 1.000 47.408 19.383 29.448 -99.200 -91.000 PHE 568 1.000 51.615 20.679 27.946 -99.200 -91.000 HIS 571 0.900 42.888 29.111 30.304 -99.200 -91.000 TYR 578 0.840 27.817 15.463 33.250 -99.200 -91.000 HIS 581 0.900 20.558 20.532 35.700 -99.200 -91.000 TYR 607 0.840 14.581 19.776 32.606 -99.200 -91.000 PHE 616 1.000 18.522 33.237 52.583 -99.200 -91.000 PHE 629 1.000 19.505 30.854 31.267 -99.200 -91.000 PHE 632 1.000 17.145 35.190 46.929 -99.200 -91.000 PHE 633 1.000 18.731 29.242 45.533 -99.200 -91.000