============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 79 rings ring int. center anis. iso. TRP 16 1.040 -19.178 51.258 23.830 -99.200 -91.000 TRP6 16 1.020 -20.950 52.662 23.144 -99.200 -91.000 TRP 19 1.040 -17.344 55.184 13.236 -99.200 -91.000 TRP6 19 1.020 -19.081 56.295 12.069 -99.200 -91.000 PHE 22 1.000 -24.573 50.081 18.507 -99.200 -91.000 TYR 28 0.840 -32.198 58.370 26.734 -99.200 -91.000 PHE 38 1.000 -18.523 51.653 30.506 -99.200 -91.000 TYR 48 0.840 -12.301 49.667 29.942 -99.200 -91.000 TYR 50 0.840 -13.541 60.402 29.418 -99.200 -91.000 TRP 57 1.040 -24.013 64.336 18.264 -99.200 -91.000 TRP6 57 1.020 -24.758 66.513 18.856 -99.200 -91.000 TRP 58 1.040 -26.324 69.210 14.977 -99.200 -91.000 TRP6 58 1.020 -24.280 70.323 14.530 -99.200 -91.000 TRP 75 1.040 -30.275 62.206 19.944 -99.200 -91.000 TRP6 75 1.020 -28.812 60.763 21.127 -99.200 -91.000 TYR 85 0.840 -29.485 55.757 32.059 -99.200 -91.000 HIS 87 0.900 -22.689 63.864 33.745 -99.200 -91.000 TYR 96 0.840 -18.135 63.041 15.263 -99.200 -91.000 TYR 106 0.840 -22.565 67.804 2.878 -99.200 -91.000 TYR 107 0.840 -17.672 67.769 3.509 -99.200 -91.000 TYR 108 0.840 -15.613 61.195 3.521 -99.200 -91.000 HIS 123 0.900 -22.375 78.911 14.704 -99.200 -91.000 TYR 124 0.840 -13.890 76.361 15.493 -99.200 -91.000 PHE 131 1.000 -20.690 70.285 21.398 -99.200 -91.000 TRP 134 1.040 -27.166 70.508 25.589 -99.200 -91.000 TRP6 134 1.020 -26.590 70.239 23.301 -99.200 -91.000 PHE 136 1.000 -22.693 65.539 25.569 -99.200 -91.000 PHE 138 1.000 -13.582 62.089 24.519 -99.200 -91.000 TRP 143 1.040 -8.723 67.776 8.883 -99.200 -91.000 TRP6 143 1.020 -8.578 70.001 9.709 -99.200 -91.000 TYR 157 0.840 -8.277 69.605 15.003 -99.200 -91.000 TRP 182 1.040 -9.664 61.826 9.846 -99.200 -91.000 TRP6 182 1.020 -10.190 63.124 7.929 -99.200 -91.000 TYR 184 0.840 -5.629 63.006 5.728 -99.200 -91.000 TRP 188 1.040 3.864 62.999 13.778 -99.200 -91.000 TRP6 188 1.020 2.236 61.800 12.538 -99.200 -91.000 TRP 190 1.040 0.059 69.911 14.226 -99.200 -91.000 TRP6 190 1.020 -2.226 69.491 14.720 -99.200 -91.000 TRP 198 1.040 -1.516 63.284 18.591 -99.200 -91.000 TRP6 198 1.020 -0.769 63.848 20.757 -99.200 -91.000 TYR 206 0.840 -12.586 53.463 6.701 -99.200 -91.000 TYR 207 0.840 -22.297 50.248 9.766 -99.200 -91.000 PHE 220 1.000 2.075 49.011 17.936 -99.200 -91.000 HIS 225 0.900 4.228 59.509 14.861 -99.200 -91.000 HIS 230 0.900 5.827 65.109 25.724 -99.200 -91.000 TYR 233 0.840 0.157 67.613 26.845 -99.200 -91.000 TYR 234 0.840 -1.362 59.401 27.324 -99.200 -91.000 PHE 247 1.000 -9.351 41.599 15.682 -99.200 -91.000 HIS 255 0.900 -7.347 46.457 19.198 -99.200 -91.000 TRP 259 1.040 -5.331 50.648 20.772 -99.200 -91.000 TRP6 259 1.020 -4.555 49.717 18.727 -99.200 -91.000 TYR 313 0.840 6.702 46.838 18.752 -99.200 -91.000 HIS 335 0.900 9.591 31.461 13.232 -99.200 -91.000 TRP 341 1.040 17.774 41.779 31.942 -99.200 -91.000 TRP6 341 1.020 15.683 40.896 31.218 -99.200 -91.000 TRP 357 1.040 -2.692 38.942 27.975 -99.200 -91.000 TRP6 357 1.020 -4.913 39.669 28.382 -99.200 -91.000 TYR 369 0.840 10.709 35.056 29.368 -99.200 -91.000 TYR 394 0.840 23.807 66.065 31.074 -99.200 -91.000 TYR 402 0.840 18.428 71.532 32.444 -99.200 -91.000 TYR 419 0.840 7.629 69.509 38.136 -99.200 -91.000 PHE 443 1.000 7.405 70.967 33.616 -99.200 -91.000 TYR 503 0.840 9.248 69.820 5.266 -99.200 -91.000 TRP 516 1.040 16.157 70.668 7.645 -99.200 -91.000 TRP6 516 1.020 14.720 71.428 5.919 -99.200 -91.000 TRP 526 1.040 18.406 57.907 8.205 -99.200 -91.000 TRP6 526 1.020 16.529 57.343 6.859 -99.200 -91.000 TYR 528 0.840 23.713 48.622 7.231 -99.200 -91.000 TYR 537 0.840 9.783 58.547 10.960 -99.200 -91.000 TYR 545 0.840 8.315 55.567 -6.615 -99.200 -91.000 TRP 558 1.040 6.707 51.519 -0.267 -99.200 -91.000 TRP6 558 1.020 5.755 53.190 -1.650 -99.200 -91.000 TRP 568 1.040 19.684 51.348 1.348 -99.200 -91.000 TRP6 568 1.020 19.829 52.881 -0.451 -99.200 -91.000 TYR 588 0.840 19.445 66.372 -9.407 -99.200 -91.000 TRP 601 1.040 24.605 60.632 -11.234 -99.200 -91.000 TRP6 601 1.020 22.743 61.814 -12.123 -99.200 -91.000 TRP 611 1.040 26.217 59.504 1.626 -99.200 -91.000 TRP6 611 1.020 24.691 61.303 1.862 -99.200 -91.000