============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 12 1.000 101.242 27.029 93.470 -99.200 -91.000 PHE 17 1.000 86.510 27.273 93.328 -99.200 -91.000 TRP 22 1.040 90.917 26.264 96.789 -99.200 -91.000 TRP6 22 1.020 90.458 24.721 95.051 -99.200 -91.000 HIS 23 0.900 84.778 24.705 101.260 -99.200 -91.000 PHE 31 1.000 91.504 11.504 94.123 -99.200 -91.000 PHE 64 1.000 69.448 29.235 87.500 -99.200 -91.000 TRP 70 1.040 75.566 32.969 86.937 -99.200 -91.000 TRP6 70 1.020 77.413 33.793 85.705 -99.200 -91.000 HIS 77 0.900 80.574 42.280 84.090 -99.200 -91.000 TYR 95 0.840 101.140 25.931 87.680 -99.200 -91.000 TYR 108 0.840 105.984 22.598 78.216 -99.200 -91.000 TYR 112 0.840 103.163 27.357 75.465 -99.200 -91.000 TYR 125 0.840 82.219 29.878 69.069 -99.200 -91.000 TYR 126 0.840 80.653 27.766 73.434 -99.200 -91.000 TRP 129 1.040 77.810 31.449 70.266 -99.200 -91.000 TRP6 129 1.020 76.012 32.231 68.944 -99.200 -91.000 TYR 133 0.840 71.036 29.788 71.799 -99.200 -91.000 HIS 134 0.900 69.867 37.466 68.952 -99.200 -91.000 PHE 144 1.000 45.684 35.097 71.850 -99.200 -91.000 PHE 145 1.000 55.110 40.402 72.154 -99.200 -91.000 TYR 147 0.840 57.610 37.543 75.338 -99.200 -91.000 HIS 150 0.900 66.332 30.880 72.969 -99.200 -91.000 TRP 162 1.040 91.122 9.030 81.705 -99.200 -91.000 TRP6 162 1.020 92.505 8.475 79.860 -99.200 -91.000 PHE 164 1.000 92.565 15.441 73.896 -99.200 -91.000 TRP 171 1.040 85.893 21.224 73.876 -99.200 -91.000 TRP6 171 1.020 85.641 19.217 72.642 -99.200 -91.000 TYR 197 0.840 96.740 27.704 88.806 -99.200 -91.000 PHE 207 1.000 83.219 33.398 85.620 -99.200 -91.000 PHE 218 1.000 88.763 7.364 93.312 -99.200 -91.000 HIS 229 0.900 71.426 16.784 94.440 -99.200 -91.000 PHE 237 1.000 79.857 10.072 81.231 -99.200 -91.000 TRP 279 1.040 97.060 15.592 53.682 -99.200 -91.000 TRP6 279 1.020 98.061 17.063 55.242 -99.200 -91.000 HIS 285 0.900 102.280 7.940 63.137 -99.200 -91.000 PHE 286 1.000 97.204 14.840 64.579 -99.200 -91.000 PHE 289 1.000 100.291 4.996 66.034 -99.200 -91.000 PHE 290 1.000 96.500 15.112 69.315 -99.200 -91.000 PHE 303 1.000 87.060 0.224 56.887 -99.200 -91.000 TYR 309 0.840 96.586 -3.534 53.045 -99.200 -91.000 PHE 312 1.000 97.696 4.272 54.545 -99.200 -91.000 PHE 329 1.000 107.303 18.091 82.054 -99.200 -91.000 PHE 344 1.000 101.911 -0.644 80.879 -99.200 -91.000 TYR 350 0.840 90.624 -3.759 73.851 -99.200 -91.000 TYR 373 0.840 101.531 3.590 84.781 -99.200 -91.000 PHE 374 1.000 106.826 6.423 78.997 -99.200 -91.000 PHE 380 1.000 97.612 -6.034 66.276 -99.200 -91.000 PHE 395 1.000 90.418 6.926 75.006 -99.200 -91.000 PHE 404 1.000 88.255 1.104 50.513 -99.200 -91.000 TYR 419 0.840 81.988 2.669 70.133 -99.200 -91.000 PHE 426 1.000 92.990 11.856 54.775 -99.200 -91.000 TYR 435 0.840 78.803 6.887 47.352 -99.200 -91.000 TRP 446 1.040 87.779 16.216 60.897 -99.200 -91.000 TRP6 446 1.020 87.768 14.741 62.759 -99.200 -91.000 TYR 450 0.840 90.710 11.245 61.924 -99.200 -91.000 PHE 453 1.000 88.204 17.707 67.557 -99.200 -91.000 PHE 459 1.000 83.959 15.445 68.626 -99.200 -91.000 TYR 462 0.840 75.066 10.925 62.682 -99.200 -91.000 TYR 474 0.840 74.431 23.145 65.123 -99.200 -91.000 TYR 479 0.840 75.430 23.352 78.906 -99.200 -91.000