============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 82 rings ring int. center anis. iso. PHE 21 1.000 28.052 4.053 48.417 -99.200 -91.000 TRP 24 1.040 32.636 -3.822 53.131 -99.200 -91.000 TRP6 24 1.020 31.235 -3.893 51.223 -99.200 -91.000 PHE 26 1.000 41.761 -4.186 53.119 -99.200 -91.000 PHE 36 1.000 35.393 -7.357 52.626 -99.200 -91.000 TYR 39 0.840 25.220 -13.184 52.102 -99.200 -91.000 TYR 55 0.840 26.862 -5.057 45.225 -99.200 -91.000 TYR 66 0.840 21.362 -3.582 51.566 -99.200 -91.000 TRP 86 1.040 22.549 5.799 57.300 -99.200 -91.000 TRP6 86 1.020 24.237 7.454 57.186 -99.200 -91.000 TYR 90 0.840 20.389 14.815 56.859 -99.200 -91.000 HIS 91 0.900 22.340 8.165 62.204 -99.200 -91.000 TYR 109 0.840 25.927 31.775 79.074 -99.200 -91.000 TYR 111 0.840 25.939 26.675 76.662 -99.200 -91.000 TYR 127 0.840 35.980 5.552 65.811 -99.200 -91.000 TRP 133 1.040 26.716 20.972 73.987 -99.200 -91.000 TRP6 133 1.020 25.037 21.421 72.380 -99.200 -91.000 TYR 146 0.840 32.995 38.462 84.522 -99.200 -91.000 TYR 155 0.840 24.925 14.085 72.530 -99.200 -91.000 TRP 163 1.040 30.102 10.795 79.378 -99.200 -91.000 TRP6 163 1.020 31.495 12.578 78.675 -99.200 -91.000 HIS 176 0.900 43.308 30.347 70.130 -99.200 -91.000 TYR 177 0.840 40.742 30.896 77.139 -99.200 -91.000 PHE 180 1.000 36.899 18.091 72.656 -99.200 -91.000 TYR 183 0.840 44.469 7.319 70.775 -99.200 -91.000 TYR 216 0.840 40.826 30.509 92.451 -99.200 -91.000 TYR 229 0.840 42.541 21.302 90.456 -99.200 -91.000 PHE 233 1.000 36.691 14.726 83.308 -99.200 -91.000 PHE 246 1.000 47.518 22.122 81.984 -99.200 -91.000 TRP 256 1.040 53.140 31.747 80.790 -99.200 -91.000 TRP6 256 1.020 53.761 29.669 79.845 -99.200 -91.000 TYR 260 0.840 46.547 41.397 77.144 -99.200 -91.000 PHE 267 1.000 46.001 26.529 78.447 -99.200 -91.000 TYR 273 0.840 50.090 5.224 69.518 -99.200 -91.000 TYR 287 0.840 49.994 29.388 70.267 -99.200 -91.000 TYR 288 0.840 50.597 34.455 69.855 -99.200 -91.000 TYR 296 0.840 50.846 15.376 81.940 -99.200 -91.000 PHE 298 1.000 44.231 6.775 83.023 -99.200 -91.000 TRP 307 1.040 58.900 13.792 76.878 -99.200 -91.000 TRP6 307 1.020 57.877 15.603 75.738 -99.200 -91.000 PHE 319 1.000 64.292 23.922 70.476 -99.200 -91.000 HIS 325 0.900 46.635 30.929 66.565 -99.200 -91.000 PHE 342 1.000 54.151 24.064 70.136 -99.200 -91.000 HIS 349 0.900 62.166 9.274 70.900 -99.200 -91.000 TYR 355 0.840 62.623 20.898 62.612 -99.200 -91.000 HIS 361 0.900 50.869 32.198 65.687 -99.200 -91.000 HIS 366 0.900 47.465 21.658 55.713 -99.200 -91.000 PHE 380 1.000 51.986 25.226 52.311 -99.200 -91.000 HIS 383 0.900 55.982 30.399 58.602 -99.200 -91.000 TYR 390 0.840 61.668 31.528 52.416 -99.200 -91.000 PHE 394 1.000 56.665 20.945 50.423 -99.200 -91.000 TRP 404 1.040 58.684 24.310 47.941 -99.200 -91.000 TRP6 404 1.020 56.722 25.628 48.010 -99.200 -91.000 TYR 407 0.840 58.635 39.448 51.121 -99.200 -91.000 TYR 424 0.840 52.138 20.700 37.987 -99.200 -91.000 TRP 430 1.040 44.816 26.156 48.259 -99.200 -91.000 TRP6 430 1.020 44.499 23.814 48.136 -99.200 -91.000 TYR 436 0.840 53.295 28.654 45.353 -99.200 -91.000 PHE 453 1.000 38.933 20.768 58.471 -99.200 -91.000 TRP 456 1.040 41.712 11.665 50.257 -99.200 -91.000 TRP6 456 1.020 43.018 11.627 52.238 -99.200 -91.000 TRP 457 1.040 31.689 13.966 49.077 -99.200 -91.000 TRP6 457 1.020 30.746 13.284 51.135 -99.200 -91.000 TRP 474 1.040 42.361 22.667 41.230 -99.200 -91.000 TRP6 474 1.020 41.952 24.995 41.207 -99.200 -91.000 TYR 476 0.840 43.313 17.396 36.660 -99.200 -91.000 TRP 510 1.040 38.858 4.709 49.879 -99.200 -91.000 TRP6 510 1.020 39.649 6.784 49.067 -99.200 -91.000 TRP 516 1.040 29.238 20.680 57.857 -99.200 -91.000 TRP6 516 1.020 29.191 19.455 55.834 -99.200 -91.000 TYR 527 0.840 25.220 16.018 55.280 -99.200 -91.000 HIS 535 0.900 41.234 3.943 43.275 -99.200 -91.000 TYR 538 0.840 44.922 -2.357 55.000 -99.200 -91.000 HIS 542 0.900 42.103 -0.230 62.123 -99.200 -91.000 TYR 546 0.840 42.114 10.237 58.707 -99.200 -91.000 TRP 552 1.040 46.777 16.429 65.526 -99.200 -91.000 TRP6 552 1.020 46.120 17.401 63.466 -99.200 -91.000 TYR 557 0.840 42.436 30.243 65.403 -99.200 -91.000 HIS 562 0.900 47.505 16.523 55.424 -99.200 -91.000 PHE 565 1.000 48.425 5.728 53.354 -99.200 -91.000 PHE 566 1.000 50.830 10.925 46.837 -99.200 -91.000 TYR 580 0.840 49.281 -3.643 70.584 -99.200 -91.000