============================================================================= 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 0.840 111.999 17.585 55.931 -99.200 -91.000 TYR 18 0.840 109.266 23.654 61.778 -99.200 -91.000 PHE 21 1.000 100.891 20.619 52.209 -99.200 -91.000 PHE 26 1.000 104.825 20.801 54.950 -99.200 -91.000 TYR 35 0.840 100.605 23.686 68.655 -99.200 -91.000 PHE 68 1.000 85.084 21.572 43.582 -99.200 -91.000 TRP 73 1.040 90.844 16.785 43.608 -99.200 -91.000 TRP6 73 1.020 92.205 14.856 43.826 -99.200 -91.000 TYR 86 0.840 93.776 2.317 43.494 -99.200 -91.000 HIS 95 0.900 107.636 8.118 52.833 -99.200 -91.000 TYR 111 0.840 107.345 0.755 65.126 -99.200 -91.000 HIS 118 0.900 97.318 4.194 66.312 -99.200 -91.000 PHE 126 1.000 94.250 8.681 52.079 -99.200 -91.000 TYR 128 0.840 86.151 0.568 50.554 -99.200 -91.000 PHE 129 1.000 86.239 5.531 51.494 -99.200 -91.000 TRP 132 1.040 83.647 2.798 47.041 -99.200 -91.000 TRP6 132 1.020 81.795 1.957 45.803 -99.200 -91.000 TRP 169 1.040 92.533 14.195 72.078 -99.200 -91.000 TRP6 169 1.020 92.471 12.272 73.452 -99.200 -91.000 TYR 171 0.840 92.276 4.753 67.126 -99.200 -91.000 TRP 178 1.040 89.067 5.477 59.507 -99.200 -91.000 TRP6 178 1.020 87.738 4.961 61.405 -99.200 -91.000 PHE 205 1.000 97.506 12.662 54.196 -99.200 -91.000 HIS 236 0.900 86.126 30.829 54.315 -99.200 -91.000 PHE 244 1.000 83.548 17.548 66.103 -99.200 -91.000 HIS 253 0.900 80.206 26.610 69.198 -99.200 -91.000 PHE 279 1.000 72.980 -12.677 76.645 -99.200 -91.000 PHE 296 1.000 91.810 -3.110 80.243 -99.200 -91.000 PHE 297 1.000 92.885 -1.524 69.177 -99.200 -91.000 PHE 310 1.000 74.880 -3.431 80.841 -99.200 -91.000 HIS 316 0.900 80.549 -9.821 88.347 -99.200 -91.000 PHE 319 1.000 84.498 -10.729 81.653 -99.200 -91.000 HIS 342 0.900 97.814 0.952 79.477 -99.200 -91.000 HIS 347 0.900 95.504 15.306 75.668 -99.200 -91.000 HIS 350 0.900 91.925 11.095 78.158 -99.200 -91.000 TYR 357 0.840 85.011 7.750 84.127 -99.200 -91.000 PHE 380 1.000 101.997 13.690 80.236 -99.200 -91.000 PHE 381 1.000 103.791 5.280 80.237 -99.200 -91.000 PHE 382 1.000 94.004 6.126 85.135 -99.200 -91.000 PHE 387 1.000 85.987 2.242 89.044 -99.200 -91.000 HIS 393 0.900 72.675 4.553 91.266 -99.200 -91.000 TYR 395 0.840 80.876 11.218 85.937 -99.200 -91.000 PHE 402 1.000 88.331 8.860 73.449 -99.200 -91.000 PHE 411 1.000 73.267 -10.338 81.330 -99.200 -91.000 PHE 428 1.000 77.104 9.700 75.015 -99.200 -91.000 PHE 435 1.000 82.439 -10.543 73.583 -99.200 -91.000 TYR 444 0.840 64.936 -10.197 71.282 -99.200 -91.000 PHE 455 1.000 82.498 -4.027 66.747 -99.200 -91.000 TYR 459 0.840 83.495 -3.798 71.452 -99.200 -91.000 PHE 468 1.000 82.893 4.455 63.908 -99.200 -91.000 PHE 471 1.000 71.949 3.699 64.582 -99.200 -91.000 PHE 476 1.000 73.916 14.666 62.023 -99.200 -91.000 TYR 488 0.840 83.356 13.709 53.026 -99.200 -91.000 PHE 496 1.000 68.502 15.560 29.141 -99.200 -91.000 TYR 498 0.840 63.330 12.447 24.470 -99.200 -91.000