============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 71 rings ring int. center anis. iso. TYR 4 0.840 28.259 61.182 17.933 -99.200 -91.000 PHE 20 1.000 28.478 52.881 12.087 -99.200 -91.000 PHE 34 1.000 9.492 47.065 6.999 -99.200 -91.000 TYR 37 0.840 0.536 44.655 4.772 -99.200 -91.000 PHE 38 1.000 4.512 37.040 4.145 -99.200 -91.000 TRP 43 1.040 0.851 37.425 -5.256 -99.200 -91.000 TRP6 43 1.020 -0.682 39.121 -5.833 -99.200 -91.000 HIS 46 0.900 8.382 45.104 2.797 -99.200 -91.000 TRP 52 1.040 8.030 59.076 5.637 -99.200 -91.000 TRP6 52 1.020 10.267 59.818 5.664 -99.200 -91.000 TRP 87 1.040 6.671 59.203 -4.753 -99.200 -91.000 TRP6 87 1.020 8.611 57.878 -4.984 -99.200 -91.000 HIS 90 0.900 1.071 66.902 -8.834 -99.200 -91.000 TYR 96 0.840 -0.679 47.109 -4.929 -99.200 -91.000 HIS 97 0.900 0.073 46.876 0.729 -99.200 -91.000 TRP 101 1.040 14.060 41.694 -1.190 -99.200 -91.000 TRP6 101 1.020 14.781 39.454 -0.914 -99.200 -91.000 TYR 118 0.840 11.750 41.507 -26.931 -99.200 -91.000 PHE 122 1.000 14.196 43.044 -20.087 -99.200 -91.000 TYR 133 0.840 16.582 39.352 -6.473 -99.200 -91.000 PHE 134 1.000 16.726 40.629 -10.931 -99.200 -91.000 TRP 141 1.040 1.210 42.899 -10.561 -99.200 -91.000 TRP6 141 1.020 -0.083 43.984 -8.906 -99.200 -91.000 PHE 160 1.000 11.704 52.585 -9.969 -99.200 -91.000 TRP 166 1.040 9.097 55.517 0.298 -99.200 -91.000 TRP6 166 1.020 7.345 56.997 -0.274 -99.200 -91.000 TRP 169 1.040 10.494 62.774 -4.107 -99.200 -91.000 TRP6 169 1.020 8.258 62.888 -3.336 -99.200 -91.000 HIS 177 0.900 12.400 60.497 -8.634 -99.200 -91.000 TYR 181 0.840 26.887 55.485 -11.295 -99.200 -91.000 PHE 189 1.000 22.074 52.563 -14.688 -99.200 -91.000 HIS 192 0.900 27.628 45.546 -19.741 -99.200 -91.000 TRP 196 1.040 17.336 55.999 -15.578 -99.200 -91.000 TRP6 196 1.020 16.930 54.260 -14.024 -99.200 -91.000 TYR 220 0.840 23.311 60.880 -3.065 -99.200 -91.000 TYR 226 0.840 8.448 69.249 6.971 -99.200 -91.000 HIS 227 0.900 9.641 64.617 7.132 -99.200 -91.000 PHE 228 1.000 18.405 64.267 11.554 -99.200 -91.000 TYR 229 0.840 14.766 64.426 14.936 -99.200 -91.000 PHE 247 1.000 32.875 51.792 0.427 -99.200 -91.000 PHE 252 1.000 37.418 49.325 0.590 -99.200 -91.000 TYR 261 0.840 25.615 33.255 6.171 -99.200 -91.000 PHE 266 1.000 20.508 38.687 -1.045 -99.200 -91.000 TYR 286 0.840 32.550 50.088 -4.318 -99.200 -91.000 TYR 294 0.840 30.713 47.360 -14.025 -99.200 -91.000 PHE 301 1.000 14.975 34.585 -5.086 -99.200 -91.000 TRP 309 1.040 7.807 29.350 7.882 -99.200 -91.000 TRP6 309 1.020 8.350 27.070 7.706 -99.200 -91.000 TYR 325 0.840 14.142 24.074 20.586 -99.200 -91.000 TYR 336 0.840 19.536 16.704 3.116 -99.200 -91.000 PHE 341 1.000 9.849 29.359 3.512 -99.200 -91.000 TYR 348 0.840 19.437 24.995 -7.418 -99.200 -91.000 TRP 349 1.040 19.130 32.536 -11.116 -99.200 -91.000 TRP6 349 1.020 18.271 34.382 -9.913 -99.200 -91.000 PHE 358 1.000 12.162 17.134 -0.571 -99.200 -91.000 HIS 368 0.900 16.069 14.427 15.107 -99.200 -91.000 PHE 369 1.000 10.310 21.211 10.596 -99.200 -91.000 TYR 379 0.840 23.218 20.988 3.424 -99.200 -91.000 PHE 408 1.000 24.245 23.490 13.803 -99.200 -91.000 PHE 411 1.000 26.081 21.615 8.185 -99.200 -91.000 PHE 435 1.000 34.410 54.492 7.166 -99.200 -91.000 PHE 443 1.000 32.375 61.639 11.256 -99.200 -91.000 TRP 444 1.040 35.477 58.023 9.261 -99.200 -91.000 TRP6 444 1.020 33.186 57.478 9.175 -99.200 -91.000 TRP 454 1.040 36.754 42.893 8.914 -99.200 -91.000 TRP6 454 1.020 37.992 40.928 9.389 -99.200 -91.000 PHE 460 1.000 32.610 30.256 13.875 -99.200 -91.000 TYR 472 0.840 26.591 20.642 -2.187 -99.200 -91.000 TRP 475 1.040 21.355 21.786 -0.935 -99.200 -91.000 TRP6 475 1.020 19.590 22.809 0.228 -99.200 -91.000 PHE 485 1.000 3.817 20.606 -4.821 -99.200 -91.000