============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 97 rings ring int. center anis. iso. PHE 1 1.000 70.196 13.667 -17.422 -99.200 -91.000 TRP 5 1.040 59.574 16.749 -20.645 -99.200 -91.000 TRP6 5 1.020 57.480 17.811 -20.481 -99.200 -91.000 TYR 9 0.840 73.638 28.006 -21.220 -99.200 -91.000 PHE 17 1.000 64.873 29.062 -23.210 -99.200 -91.000 TRP 20 1.040 54.257 16.049 -25.214 -99.200 -91.000 TRP6 20 1.020 52.812 15.020 -23.670 -99.200 -91.000 TRP 45 1.040 58.050 16.302 -27.660 -99.200 -91.000 TRP6 45 1.020 59.046 16.786 -25.571 -99.200 -91.000 PHE 46 1.000 53.841 23.705 -29.008 -99.200 -91.000 TYR 59 0.840 63.029 29.441 -18.557 -99.200 -91.000 PHE 61 1.000 58.385 27.064 -21.523 -99.200 -91.000 TYR 86 0.840 67.496 31.026 -11.234 -99.200 -91.000 TYR 93 0.840 79.785 23.761 -6.084 -99.200 -91.000 TRP 95 1.040 80.422 19.731 -8.821 -99.200 -91.000 TRP6 95 1.020 79.064 18.842 -7.113 -99.200 -91.000 TRP 100 1.040 81.743 10.893 -2.603 -99.200 -91.000 TRP6 100 1.020 82.136 10.266 -0.369 -99.200 -91.000 TRP 105 1.040 73.047 -0.774 1.089 -99.200 -91.000 TRP6 105 1.020 72.119 1.345 1.521 -99.200 -91.000 TYR 111 0.840 70.825 13.010 11.070 -99.200 -91.000 HIS 114 0.900 61.607 19.720 6.398 -99.200 -91.000 PHE 118 1.000 70.471 19.130 10.082 -99.200 -91.000 PHE 124 1.000 69.237 22.694 -0.460 -99.200 -91.000 TYR 133 0.840 75.440 16.838 15.644 -99.200 -91.000 PHE 150 1.000 57.942 22.497 -0.539 -99.200 -91.000 TRP 156 1.040 56.202 17.115 6.675 -99.200 -91.000 TRP6 156 1.020 55.158 15.039 7.128 -99.200 -91.000 TYR 158 0.840 57.504 13.272 1.362 -99.200 -91.000 TYR 164 0.840 63.543 17.157 -14.718 -99.200 -91.000 HIS 167 0.900 60.601 25.816 -1.913 -99.200 -91.000 TYR 170 0.840 64.033 23.165 1.599 -99.200 -91.000 PHE 176 1.000 70.504 19.277 -2.815 -99.200 -91.000 PHE 179 1.000 73.673 19.179 2.735 -99.200 -91.000 HIS 184 0.900 79.837 13.822 -2.327 -99.200 -91.000 TYR 186 0.840 82.776 18.763 6.645 -99.200 -91.000 HIS 198 0.900 51.962 12.960 -4.676 -99.200 -91.000 PHE 199 1.000 54.088 15.942 -11.642 -99.200 -91.000 TYR 205 0.840 50.418 26.713 -13.216 -99.200 -91.000 PHE 213 1.000 53.544 14.705 -17.150 -99.200 -91.000 PHE 214 1.000 49.224 14.783 -14.244 -99.200 -91.000 HIS 215 0.900 47.256 6.346 -17.218 -99.200 -91.000 TRP 222 1.040 48.865 10.528 -1.097 -99.200 -91.000 TRP6 222 1.020 50.141 8.702 -1.887 -99.200 -91.000 TYR 228 0.840 54.299 6.628 -13.854 -99.200 -91.000 TYR 236 0.840 58.543 16.436 -15.568 -99.200 -91.000 TYR 243 0.840 68.703 18.175 -13.397 -99.200 -91.000 TRP 244 1.040 66.551 15.807 -8.918 -99.200 -91.000 TRP6 244 1.020 67.091 17.818 -7.821 -99.200 -91.000 TYR 248 0.840 71.385 19.685 -8.243 -99.200 -91.000 HIS 249 0.900 79.091 16.194 -9.598 -99.200 -91.000 PHE 255 1.000 63.864 5.980 -7.287 -99.200 -91.000 HIS 268 0.900 56.621 -0.267 -12.831 -99.200 -91.000 HIS 287 0.900 75.208 3.169 -1.832 -99.200 -91.000 HIS 300 0.900 64.233 -3.573 -3.451 -99.200 -91.000 PHE 311 1.000 64.591 0.566 -7.945 -99.200 -91.000 TRP 315 1.040 63.060 3.552 3.324 -99.200 -91.000 TRP6 315 1.020 62.092 5.462 4.340 -99.200 -91.000 PHE 319 1.000 63.458 -2.846 13.688 -99.200 -91.000 HIS 320 0.900 57.593 2.716 13.321 -99.200 -91.000 HIS 324 0.900 54.008 3.228 17.500 -99.200 -91.000 PHE 326 1.000 59.008 -5.817 22.037 -99.200 -91.000 TYR 334 0.840 50.725 2.794 10.291 -99.200 -91.000 TYR 335 0.840 51.611 1.980 14.454 -99.200 -91.000 PHE 338 1.000 53.159 -4.979 11.727 -99.200 -91.000 HIS 345 0.900 53.177 -9.993 13.525 -99.200 -91.000 PHE 354 1.000 60.002 -7.498 2.968 -99.200 -91.000 TYR 356 0.840 51.493 -9.322 8.253 -99.200 -91.000 PHE 380 1.000 65.111 -7.498 3.988 -99.200 -91.000 PHE 383 1.000 61.706 2.874 8.721 -99.200 -91.000 HIS 387 0.900 58.961 11.082 5.688 -99.200 -91.000 HIS 420 0.900 67.017 -6.552 8.676 -99.200 -91.000 PHE 425 1.000 62.453 12.793 11.542 -99.200 -91.000 TYR 430 0.840 69.282 16.680 19.345 -99.200 -91.000 PHE 436 1.000 59.249 16.605 10.379 -99.200 -91.000 PHE 438 1.000 50.841 17.737 6.044 -99.200 -91.000 PHE 439 1.000 57.004 21.363 8.321 -99.200 -91.000 PHE 442 1.000 49.966 23.819 -0.066 -99.200 -91.000 HIS 443 0.900 49.452 31.653 1.151 -99.200 -91.000 PHE 458 1.000 45.453 12.466 12.573 -99.200 -91.000 HIS 461 0.900 42.586 8.610 16.223 -99.200 -91.000 PHE 475 1.000 59.358 25.778 8.949 -99.200 -91.000 TRP 482 1.040 70.273 22.514 15.735 -99.200 -91.000 TRP6 482 1.020 71.666 20.687 15.243 -99.200 -91.000 HIS 486 0.900 75.209 23.171 20.882 -99.200 -91.000 TRP 493 1.040 68.873 10.629 24.966 -99.200 -91.000 TRP6 493 1.020 68.099 8.581 24.082 -99.200 -91.000 PHE 496 1.000 72.464 4.141 24.332 -99.200 -91.000 HIS 507 0.900 83.191 -5.393 17.780 -99.200 -91.000 PHE 529 1.000 63.369 -13.224 25.908 -99.200 -91.000 TRP 534 1.040 70.388 -11.655 12.074 -99.200 -91.000 TRP6 534 1.020 70.235 -10.496 14.111 -99.200 -91.000 PHE 536 1.000 75.049 -12.212 9.367 -99.200 -91.000 PHE 563 1.000 75.319 -1.234 24.098 -99.200 -91.000 TRP 565 1.040 71.476 0.835 28.326 -99.200 -91.000 TRP6 565 1.020 73.141 2.424 28.865 -99.200 -91.000 HIS 576 0.900 61.828 -1.733 32.103 -99.200 -91.000