============================================================================= 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 0.840 112.256 17.475 56.300 -99.200 -91.000 TYR 18 0.840 109.392 23.395 62.232 -99.200 -91.000 PHE 21 1.000 101.280 20.566 52.559 -99.200 -91.000 PHE 26 1.000 105.180 20.668 55.264 -99.200 -91.000 TYR 35 0.840 100.758 23.228 69.222 -99.200 -91.000 PHE 68 1.000 85.395 21.623 44.034 -99.200 -91.000 TRP 73 1.040 91.176 16.762 43.878 -99.200 -91.000 TRP6 73 1.020 92.573 14.854 44.049 -99.200 -91.000 TYR 86 0.840 93.990 2.347 43.555 -99.200 -91.000 HIS 95 0.900 107.934 8.068 52.979 -99.200 -91.000 TYR 111 0.840 107.579 0.447 65.168 -99.200 -91.000 HIS 118 0.900 97.544 3.885 66.315 -99.200 -91.000 PHE 126 1.000 94.545 8.514 52.213 -99.200 -91.000 TYR 128 0.840 86.407 0.543 50.643 -99.200 -91.000 PHE 129 1.000 86.512 5.459 51.570 -99.200 -91.000 TRP 132 1.040 83.890 2.758 47.190 -99.200 -91.000 TRP6 132 1.020 82.048 1.914 45.956 -99.200 -91.000 TRP 169 1.040 92.714 13.854 72.139 -99.200 -91.000 TRP6 169 1.020 92.697 12.057 73.692 -99.200 -91.000 TYR 171 0.840 92.639 4.219 67.266 -99.200 -91.000 TRP 178 1.040 89.364 5.234 59.624 -99.200 -91.000 TRP6 178 1.020 87.912 4.680 61.412 -99.200 -91.000 PHE 205 1.000 97.814 12.518 54.360 -99.200 -91.000 HIS 236 0.900 86.342 30.771 54.666 -99.200 -91.000 PHE 244 1.000 83.948 17.826 66.457 -99.200 -91.000 HIS 253 0.900 80.458 27.000 69.584 -99.200 -91.000 PHE 279 1.000 73.092 -12.818 76.584 -99.200 -91.000 PHE 296 1.000 91.913 -3.587 80.220 -99.200 -91.000 PHE 297 1.000 93.104 -1.950 69.278 -99.200 -91.000 PHE 310 1.000 75.002 -3.563 80.917 -99.200 -91.000 HIS 316 0.900 80.624 -10.200 88.327 -99.200 -91.000 PHE 319 1.000 84.588 -11.110 81.769 -99.200 -91.000 HIS 342 0.900 97.855 0.282 79.237 -99.200 -91.000 HIS 347 0.900 95.815 14.747 76.010 -99.200 -91.000 HIS 350 0.900 92.279 10.650 78.444 -99.200 -91.000 TYR 357 0.840 85.376 7.285 84.445 -99.200 -91.000 PHE 380 1.000 102.644 13.099 80.805 -99.200 -91.000 PHE 381 1.000 104.076 4.582 80.255 -99.200 -91.000 PHE 382 1.000 94.283 5.339 85.165 -99.200 -91.000 PHE 387 1.000 86.166 1.655 89.200 -99.200 -91.000 HIS 393 0.900 73.081 4.414 91.565 -99.200 -91.000 TYR 395 0.840 81.362 10.858 86.294 -99.200 -91.000 PHE 402 1.000 88.728 8.686 73.622 -99.200 -91.000 PHE 411 1.000 73.389 -10.540 81.303 -99.200 -91.000 PHE 428 1.000 78.048 9.008 75.286 -99.200 -91.000 PHE 435 1.000 82.564 -10.760 73.697 -99.200 -91.000 TYR 444 0.840 65.005 -10.125 71.236 -99.200 -91.000 PHE 455 1.000 82.569 -4.098 66.841 -99.200 -91.000 TYR 459 0.840 83.593 -3.911 71.524 -99.200 -91.000 PHE 468 1.000 83.060 4.609 64.066 -99.200 -91.000 PHE 471 1.000 72.162 3.735 64.746 -99.200 -91.000 PHE 476 1.000 74.303 14.666 62.503 -99.200 -91.000 TYR 488 0.840 83.750 13.721 53.212 -99.200 -91.000 PHE 496 1.000 68.912 15.785 29.326 -99.200 -91.000 TYR 498 0.840 63.747 12.552 24.761 -99.200 -91.000