============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 92 rings ring int. center anis. iso. PHE 5 1.000 35.384 -51.394 23.504 -99.200 -91.000 PHE 38 1.000 29.802 -6.962 36.955 -99.200 -91.000 HIS 56 0.900 38.808 -9.342 42.400 -99.200 -91.000 PHE 85 1.000 28.858 -19.227 36.389 -99.200 -91.000 PHE 88 1.000 25.072 -15.355 32.868 -99.200 -91.000 TRP 92 1.040 17.974 -19.317 40.162 -99.200 -91.000 TRP6 92 1.020 19.038 -21.303 40.890 -99.200 -91.000 PHE 108 1.000 23.877 -29.245 42.246 -99.200 -91.000 PHE 122 1.000 21.298 -15.093 47.099 -99.200 -91.000 TYR 124 0.840 26.625 -5.144 42.950 -99.200 -91.000 TRP 125 1.040 25.466 -9.776 41.446 -99.200 -91.000 TRP6 125 1.020 26.264 -9.136 39.311 -99.200 -91.000 TYR 137 0.840 15.847 -4.047 26.227 -99.200 -91.000 PHE 151 1.000 6.679 -19.233 24.488 -99.200 -91.000 TYR 156 0.840 20.546 -19.999 25.185 -99.200 -91.000 TYR 157 0.840 14.163 -14.758 32.525 -99.200 -91.000 TYR 158 0.840 14.827 -18.657 35.415 -99.200 -91.000 HIS 163 0.900 23.309 -24.460 24.591 -99.200 -91.000 TYR 168 0.840 37.767 -26.359 22.533 -99.200 -91.000 PHE 176 1.000 44.958 -19.090 27.083 -99.200 -91.000 PHE 197 1.000 40.316 2.255 17.459 -99.200 -91.000 PHE 203 1.000 35.505 -7.830 21.332 -99.200 -91.000 TYR 217 0.840 42.468 -20.859 36.401 -99.200 -91.000 TYR 221 0.840 44.947 -24.994 38.453 -99.200 -91.000 PHE 259 1.000 47.812 -36.698 22.910 -99.200 -91.000 TYR 260 0.840 51.314 -34.417 30.636 -99.200 -91.000 PHE 266 1.000 40.051 -29.971 25.034 -99.200 -91.000 TRP 267 1.040 40.764 -29.216 32.403 -99.200 -91.000 TRP6 267 1.020 38.505 -29.764 31.971 -99.200 -91.000 PHE 268 1.000 45.478 -25.007 32.865 -99.200 -91.000 HIS 270 0.900 35.345 -27.819 27.804 -99.200 -91.000 HIS 280 0.900 23.067 -26.260 29.440 -99.200 -91.000 PHE 287 1.000 40.343 -34.546 22.415 -99.200 -91.000 TYR 290 0.840 40.153 -29.911 18.757 -99.200 -91.000 TYR 292 0.840 46.644 -38.232 13.409 -99.200 -91.000 TYR 294 0.840 48.939 -29.624 18.712 -99.200 -91.000 TYR 295 0.840 49.109 -40.587 18.354 -99.200 -91.000 PHE 305 1.000 51.865 -39.952 29.823 -99.200 -91.000 TRP 314 1.040 36.203 -39.783 27.318 -99.200 -91.000 TRP6 314 1.020 37.163 -38.538 25.554 -99.200 -91.000 HIS 331 0.900 12.440 -26.741 31.808 -99.200 -91.000 PHE 332 1.000 18.137 -27.600 30.208 -99.200 -91.000 TYR 335 0.840 23.858 -34.174 40.022 -99.200 -91.000 TYR 338 0.840 22.308 -31.291 28.246 -99.200 -91.000 TYR 359 0.840 39.549 -46.708 14.753 -99.200 -91.000 HIS 367 0.900 40.962 -47.495 28.486 -99.200 -91.000 TRP 380 1.040 32.211 -40.058 5.153 -99.200 -91.000 TRP6 380 1.020 32.963 -39.586 2.962 -99.200 -91.000 PHE 387 1.000 34.723 -43.994 13.246 -99.200 -91.000 TYR 404 0.840 26.147 -44.906 15.991 -99.200 -91.000 TYR 405 0.840 25.025 -36.503 16.286 -99.200 -91.000 TYR 427 0.840 28.405 -32.469 10.737 -99.200 -91.000 TRP 444 1.040 21.848 -17.124 21.649 -99.200 -91.000 TRP6 444 1.020 19.946 -16.113 22.624 -99.200 -91.000 HIS 445 0.900 23.798 -24.340 17.428 -99.200 -91.000 PHE 449 1.000 14.100 -27.811 25.746 -99.200 -91.000 PHE 450 1.000 5.419 -23.864 20.213 -99.200 -91.000 PHE 464 1.000 -11.916 -20.134 28.288 -99.200 -91.000 PHE 477 1.000 -12.644 -30.574 17.387 -99.200 -91.000 PHE 483 1.000 -6.852 -33.145 9.445 -99.200 -91.000 PHE 486 1.000 -7.781 -30.226 14.663 -99.200 -91.000 TYR 490 0.840 -1.119 -28.001 14.225 -99.200 -91.000 TYR 496 0.840 -0.814 -15.096 20.542 -99.200 -91.000 PHE 497 1.000 0.112 -19.757 22.393 -99.200 -91.000 HIS 500 0.900 3.363 -12.891 21.603 -99.200 -91.000 HIS 512 0.900 22.611 -13.726 28.095 -99.200 -91.000 PHE 520 1.000 39.111 -17.347 27.819 -99.200 -91.000 TYR 542 0.840 29.125 -19.650 8.757 -99.200 -91.000 PHE 544 1.000 22.910 -20.399 11.508 -99.200 -91.000 PHE 567 1.000 -12.940 -32.815 11.421 -99.200 -91.000 PHE 585 1.000 -9.019 -40.014 26.413 -99.200 -91.000 PHE 601 1.000 6.439 -40.876 13.506 -99.200 -91.000 TYR 619 0.840 8.537 -25.702 16.316 -99.200 -91.000 TYR 626 0.840 8.972 -15.236 14.102 -99.200 -91.000 PHE 634 1.000 14.714 -16.791 16.480 -99.200 -91.000 TYR 639 0.840 17.682 -30.028 21.159 -99.200 -91.000 TYR 646 0.840 7.819 -28.540 33.674 -99.200 -91.000 PHE 647 1.000 7.518 -28.189 27.197 -99.200 -91.000 HIS 691 0.900 14.808 -36.570 10.203 -99.200 -91.000 PHE 692 1.000 17.614 -33.181 3.520 -99.200 -91.000 PHE 700 1.000 14.435 -43.260 15.509 -99.200 -91.000 PHE 704 1.000 17.698 -52.156 18.543 -99.200 -91.000 HIS 705 0.900 16.782 -58.801 25.882 -99.200 -91.000 TYR 725 0.840 16.979 -42.663 11.009 -99.200 -91.000 PHE 726 1.000 22.684 -41.907 10.308 -99.200 -91.000 PHE 731 1.000 20.205 -33.491 12.097 -99.200 -91.000 HIS 732 0.900 20.383 -38.439 17.373 -99.200 -91.000 PHE 735 1.000 20.874 -47.457 17.619 -99.200 -91.000 TYR 753 0.840 21.918 -52.315 40.465 -99.200 -91.000 TYR 763 0.840 20.806 -35.666 29.075 -99.200 -91.000 PHE 767 1.000 17.605 -45.639 36.126 -99.200 -91.000 HIS 784 0.900 11.604 -51.403 18.529 -99.200 -91.000