============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. TYR 4 0.840 112.300 17.422 56.202 -99.200 -91.000 TYR 18 0.840 109.652 23.456 62.018 -99.200 -91.000 PHE 21 1.000 101.217 20.536 52.554 -99.200 -91.000 PHE 26 1.000 105.178 20.596 55.205 -99.200 -91.000 TYR 35 0.840 100.976 23.321 69.031 -99.200 -91.000 PHE 68 1.000 85.377 21.602 43.967 -99.200 -91.000 TRP 73 1.040 91.226 16.696 43.974 -99.200 -91.000 TRP6 73 1.020 92.645 14.811 44.145 -99.200 -91.000 TYR 86 0.840 94.014 2.360 43.610 -99.200 -91.000 HIS 95 0.900 107.912 8.079 53.021 -99.200 -91.000 TYR 111 0.840 107.640 0.564 65.280 -99.200 -91.000 HIS 118 0.900 97.650 3.976 66.570 -99.200 -91.000 PHE 126 1.000 94.509 8.604 52.398 -99.200 -91.000 TYR 128 0.840 86.439 0.549 50.789 -99.200 -91.000 PHE 129 1.000 86.527 5.469 51.728 -99.200 -91.000 TRP 132 1.040 83.914 2.779 47.320 -99.200 -91.000 TRP6 132 1.020 82.063 1.893 46.116 -99.200 -91.000 TRP 169 1.040 92.953 13.856 72.389 -99.200 -91.000 TRP6 169 1.020 92.960 11.953 73.809 -99.200 -91.000 TYR 171 0.840 92.726 4.458 67.395 -99.200 -91.000 TRP 178 1.040 89.411 5.250 59.895 -99.200 -91.000 TRP6 178 1.020 88.035 4.752 61.767 -99.200 -91.000 PHE 205 1.000 97.808 12.524 54.487 -99.200 -91.000 HIS 236 0.900 86.526 30.815 54.781 -99.200 -91.000 PHE 244 1.000 83.880 17.451 66.327 -99.200 -91.000 HIS 253 0.900 80.706 26.395 69.708 -99.200 -91.000 PHE 279 1.000 73.146 -12.837 76.792 -99.200 -91.000 PHE 296 1.000 92.057 -3.503 80.361 -99.200 -91.000 PHE 297 1.000 93.200 -1.945 69.448 -99.200 -91.000 PHE 310 1.000 75.094 -3.523 81.105 -99.200 -91.000 HIS 316 0.900 80.722 -10.221 88.491 -99.200 -91.000 PHE 319 1.000 84.697 -11.025 81.845 -99.200 -91.000 HIS 342 0.900 98.029 0.430 79.513 -99.200 -91.000 HIS 347 0.900 95.944 14.908 76.025 -99.200 -91.000 HIS 350 0.900 92.286 10.715 78.457 -99.200 -91.000 TYR 357 0.840 85.413 7.398 84.539 -99.200 -91.000 PHE 380 1.000 102.672 13.281 80.810 -99.200 -91.000 PHE 381 1.000 104.202 4.834 80.442 -99.200 -91.000 PHE 382 1.000 94.339 5.462 85.316 -99.200 -91.000 PHE 387 1.000 86.296 1.774 89.325 -99.200 -91.000 HIS 393 0.900 73.202 4.475 91.732 -99.200 -91.000 TYR 395 0.840 81.368 10.880 86.412 -99.200 -91.000 PHE 402 1.000 88.906 8.666 73.731 -99.200 -91.000 PHE 411 1.000 73.498 -10.569 81.451 -99.200 -91.000 PHE 428 1.000 77.520 9.562 75.396 -99.200 -91.000 PHE 435 1.000 82.593 -10.728 73.782 -99.200 -91.000 TYR 444 0.840 65.038 -10.163 71.466 -99.200 -91.000 PHE 455 1.000 82.676 -4.129 66.986 -99.200 -91.000 TYR 459 0.840 83.658 -3.909 71.707 -99.200 -91.000 PHE 468 1.000 83.445 4.082 64.186 -99.200 -91.000 PHE 471 1.000 72.176 3.640 64.918 -99.200 -91.000 PHE 476 1.000 74.172 14.583 62.453 -99.200 -91.000 TYR 488 0.840 83.783 13.718 53.367 -99.200 -91.000 PHE 496 1.000 68.883 15.789 29.378 -99.200 -91.000 TYR 498 0.840 63.745 12.569 24.878 -99.200 -91.000