============================================================================= 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 32.615 -17.812 32.503 -99.200 -91.000 TYR 18 0.840 35.300 -24.538 27.653 -99.200 -91.000 PHE 21 1.000 43.098 -14.153 27.760 -99.200 -91.000 PHE 26 1.000 39.320 -17.047 28.513 -99.200 -91.000 TYR 35 0.840 44.576 -30.818 28.038 -99.200 -91.000 PHE 68 1.000 58.084 -4.993 23.624 -99.200 -91.000 TRP 73 1.040 52.627 -4.367 28.877 -99.200 -91.000 TRP6 73 1.020 51.434 -4.223 30.928 -99.200 -91.000 TYR 86 0.840 48.550 -2.547 45.036 -99.200 -91.000 HIS 95 0.900 37.484 -12.538 40.756 -99.200 -91.000 TYR 111 0.840 39.446 -22.980 50.363 -99.200 -91.000 HIS 118 0.900 49.210 -24.370 46.490 -99.200 -91.000 PHE 126 1.000 50.663 -11.201 38.742 -99.200 -91.000 TYR 128 0.840 59.150 -7.570 45.652 -99.200 -91.000 PHE 129 1.000 58.762 -9.417 41.032 -99.200 -91.000 TRP 132 1.040 61.154 -4.431 42.593 -99.200 -91.000 TRP6 132 1.020 62.950 -2.931 43.014 -99.200 -91.000 TRP 169 1.040 53.625 -31.675 37.318 -99.200 -91.000 TRP6 169 1.020 53.888 -32.542 39.497 -99.200 -91.000 TYR 171 0.840 54.102 -24.918 45.405 -99.200 -91.000 TRP 178 1.040 56.661 -17.358 42.891 -99.200 -91.000 TRP6 178 1.020 58.153 -19.007 43.687 -99.200 -91.000 PHE 205 1.000 47.282 -14.254 35.603 -99.200 -91.000 HIS 236 0.900 57.232 -17.296 16.950 -99.200 -91.000 PHE 244 1.000 61.880 -25.888 31.971 -99.200 -91.000 HIS 253 0.900 64.650 -30.618 23.401 -99.200 -91.000 PHE 279 1.000 75.485 -29.567 62.612 -99.200 -91.000 PHE 296 1.000 56.421 -35.975 55.837 -99.200 -91.000 PHE 297 1.000 54.326 -25.721 52.007 -99.200 -91.000 PHE 310 1.000 73.262 -35.690 54.630 -99.200 -91.000 HIS 316 0.900 68.732 -41.908 62.962 -99.200 -91.000 PHE 319 1.000 64.291 -35.526 62.841 -99.200 -91.000 HIS 342 0.900 49.933 -36.246 52.336 -99.200 -91.000 HIS 347 0.900 50.899 -35.622 37.258 -99.200 -91.000 HIS 350 0.900 54.957 -36.953 41.456 -99.200 -91.000 TYR 357 0.840 62.494 -41.777 45.376 -99.200 -91.000 PHE 380 1.000 44.780 -40.317 40.385 -99.200 -91.000 PHE 381 1.000 43.697 -38.472 48.574 -99.200 -91.000 PHE 382 1.000 53.778 -42.651 48.184 -99.200 -91.000 PHE 387 1.000 62.387 -45.564 51.922 -99.200 -91.000 HIS 393 0.900 75.428 -47.726 48.702 -99.200 -91.000 TYR 395 0.840 66.501 -44.106 41.916 -99.200 -91.000 PHE 402 1.000 58.353 -31.694 42.365 -99.200 -91.000 PHE 411 1.000 75.521 -34.753 61.334 -99.200 -91.000 PHE 428 1.000 69.539 -32.660 40.790 -99.200 -91.000 PHE 435 1.000 65.785 -27.587 60.760 -99.200 -91.000 TYR 444 0.840 82.917 -24.413 58.474 -99.200 -91.000 PHE 455 1.000 64.621 -22.267 53.125 -99.200 -91.000 TYR 459 0.840 64.021 -26.902 53.785 -99.200 -91.000 PHE 468 1.000 63.270 -21.234 44.156 -99.200 -91.000 PHE 471 1.000 74.276 -20.995 44.142 -99.200 -91.000 PHE 476 1.000 71.308 -20.715 33.165 -99.200 -91.000 TYR 488 0.840 61.102 -12.422 33.036 -99.200 -91.000 PHE 496 1.000 73.777 11.555 25.448 -99.200 -91.000 TYR 498 0.840 78.757 17.041 27.160 -99.200 -91.000