============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. TYR 12 0.840 36.356 53.330 30.920 -99.200 -91.000 TYR 17 0.840 35.032 43.377 24.026 -99.200 -91.000 TYR 21 0.840 31.433 32.037 23.568 -99.200 -91.000 TRP 24 1.040 25.289 33.294 27.687 -99.200 -91.000 TRP6 24 1.020 25.313 32.650 25.421 -99.200 -91.000 PHE 26 1.000 23.373 26.498 38.487 -99.200 -91.000 HIS 34 0.900 17.016 30.056 25.692 -99.200 -91.000 PHE 35 1.000 14.659 39.402 21.564 -99.200 -91.000 PHE 42 1.000 18.048 39.117 12.032 -99.200 -91.000 PHE 46 1.000 20.785 42.574 7.523 -99.200 -91.000 PHE 48 1.000 30.413 37.502 8.513 -99.200 -91.000 TRP 50 1.040 23.437 44.705 3.349 -99.200 -91.000 TRP6 50 1.020 24.585 46.690 3.864 -99.200 -91.000 PHE 53 1.000 25.895 37.307 1.651 -99.200 -91.000 PHE 80 1.000 41.876 44.083 2.772 -99.200 -91.000 PHE 82 1.000 32.214 37.091 2.559 -99.200 -91.000 PHE 84 1.000 40.382 44.223 7.634 -99.200 -91.000 PHE 91 1.000 37.255 43.889 18.190 -99.200 -91.000 TYR 94 0.840 34.498 38.589 22.593 -99.200 -91.000 PHE 118 1.000 16.086 25.150 23.089 -99.200 -91.000 PHE 125 1.000 15.029 29.638 13.224 -99.200 -91.000 PHE 148 1.000 24.782 38.419 -2.852 -99.200 -91.000 PHE 163 1.000 39.787 16.096 1.846 -99.200 -91.000 PHE 167 1.000 42.790 19.908 6.469 -99.200 -91.000 HIS 184 0.900 43.974 33.674 26.299 -99.200 -91.000 TRP 188 1.040 42.118 42.544 25.222 -99.200 -91.000 TRP6 188 1.020 41.883 44.279 23.616 -99.200 -91.000 PHE 189 1.000 44.133 42.008 19.360 -99.200 -91.000 PHE 192 1.000 43.910 42.011 14.594 -99.200 -91.000 HIS 202 0.900 36.144 34.591 3.272 -99.200 -91.000 TYR 207 0.840 41.736 30.874 -8.977 -99.200 -91.000 TYR 208 0.840 42.141 26.772 -5.903 -99.200 -91.000 PHE 219 1.000 19.294 27.506 3.185 -99.200 -91.000 PHE 228 1.000 19.685 25.911 -2.226 -99.200 -91.000 TYR 231 0.840 29.305 22.927 -6.965 -99.200 -91.000 HIS 232 0.900 24.128 24.768 -0.602 -99.200 -91.000 TRP 233 1.040 27.632 17.350 -1.875 -99.200 -91.000 TRP6 233 1.020 29.741 16.566 -1.198 -99.200 -91.000 TYR 235 0.840 29.962 25.797 -1.263 -99.200 -91.000 TRP 236 1.040 24.696 23.224 4.104 -99.200 -91.000 TRP6 236 1.020 23.560 23.923 6.048 -99.200 -91.000 PHE 244 1.000 32.071 16.610 14.693 -99.200 -91.000 TYR 247 0.840 35.612 18.357 20.622 -99.200 -91.000 TRP 250 1.040 39.713 23.795 23.240 -99.200 -91.000 TRP6 250 1.020 38.008 22.529 24.337 -99.200 -91.000 TRP 253 1.040 47.340 21.402 21.763 -99.200 -91.000 TRP6 253 1.020 46.952 23.054 20.131 -99.200 -91.000 TRP 255 1.040 44.261 13.293 27.778 -99.200 -91.000 TRP6 255 1.020 46.099 12.676 26.421 -99.200 -91.000 TYR 258 0.840 46.454 25.090 26.284 -99.200 -91.000