============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 80 rings ring int. center anis. iso. PHE 17 1.000 76.118 12.077 -59.108 -99.200 -91.000 TYR 40 0.840 57.953 -4.105 -35.192 -99.200 -91.000 TYR 45 0.840 57.618 9.007 -27.882 -99.200 -91.000 PHE 46 1.000 55.520 8.780 -32.409 -99.200 -91.000 TYR 50 0.840 48.085 9.803 -36.324 -99.200 -91.000 PHE 56 1.000 59.535 19.933 -31.280 -99.200 -91.000 TYR 60 0.840 59.499 12.099 -35.367 -99.200 -91.000 TRP 68 1.040 52.597 19.600 -43.270 -99.200 -91.000 TRP6 68 1.020 54.069 18.499 -44.766 -99.200 -91.000 PHE 72 1.000 54.513 12.678 -45.591 -99.200 -91.000 TRP 73 1.040 52.542 6.664 -36.925 -99.200 -91.000 TRP6 73 1.020 54.554 5.672 -36.154 -99.200 -91.000 TRP 78 1.040 49.245 1.232 -44.351 -99.200 -91.000 TRP6 78 1.020 48.224 -0.774 -43.616 -99.200 -91.000 TYR 81 0.840 50.786 -5.926 -43.371 -99.200 -91.000 TYR 83 0.840 62.137 -6.312 -44.518 -99.200 -91.000 HIS 94 0.900 41.462 -0.924 -40.941 -99.200 -91.000 PHE 100 1.000 45.419 9.686 -41.654 -99.200 -91.000 HIS 112 0.900 45.471 20.664 -45.384 -99.200 -91.000 HIS 113 0.900 48.840 22.606 -50.867 -99.200 -91.000 PHE 117 1.000 52.981 15.979 -49.440 -99.200 -91.000 TYR 119 0.840 42.509 11.566 -45.711 -99.200 -91.000 TYR 127 0.840 41.223 -0.078 -53.200 -99.200 -91.000 TYR 150 0.840 40.434 23.073 -61.463 -99.200 -91.000 PHE 156 1.000 45.635 28.408 -59.072 -99.200 -91.000 TRP 160 1.040 48.839 26.634 -46.642 -99.200 -91.000 TRP6 160 1.020 49.579 28.759 -45.910 -99.200 -91.000 TYR 165 0.840 42.436 38.231 -50.177 -99.200 -91.000 HIS 168 0.900 45.162 34.342 -48.172 -99.200 -91.000 TYR 169 0.840 43.131 32.589 -57.993 -99.200 -91.000 PHE 183 1.000 47.102 12.272 -62.740 -99.200 -91.000 PHE 184 1.000 42.897 5.019 -55.423 -99.200 -91.000 TYR 186 0.840 40.462 8.809 -65.334 -99.200 -91.000 TYR 194 0.840 37.357 12.341 -58.592 -99.200 -91.000 HIS 201 0.900 48.266 21.804 -58.992 -99.200 -91.000 PHE 202 1.000 53.206 17.856 -64.814 -99.200 -91.000 TYR 203 0.840 50.444 19.606 -69.327 -99.200 -91.000 PHE 217 1.000 59.723 31.500 -59.211 -99.200 -91.000 HIS 218 0.900 56.591 27.301 -50.695 -99.200 -91.000 PHE 220 1.000 54.227 31.703 -61.375 -99.200 -91.000 TYR 221 0.840 51.192 34.818 -54.486 -99.200 -91.000 PHE 222 1.000 48.758 30.321 -61.790 -99.200 -91.000 TYR 238 0.840 71.279 32.386 -46.341 -99.200 -91.000 TRP 244 1.040 62.997 24.633 -49.280 -99.200 -91.000 TRP6 244 1.020 60.796 24.061 -49.928 -99.200 -91.000 TRP 250 1.040 58.057 19.203 -51.850 -99.200 -91.000 TRP6 250 1.020 57.702 17.112 -50.776 -99.200 -91.000 TYR 253 0.840 58.251 10.130 -55.417 -99.200 -91.000 TYR 259 0.840 56.364 9.503 -68.631 -99.200 -91.000 TYR 265 0.840 60.977 12.331 -74.278 -99.200 -91.000 PHE 271 1.000 63.994 12.484 -63.563 -99.200 -91.000 TYR 277 0.840 69.057 24.240 -60.024 -99.200 -91.000 PHE 278 1.000 68.360 17.286 -55.017 -99.200 -91.000 TYR 289 0.840 75.934 21.389 -47.024 -99.200 -91.000 TRP 290 1.040 69.641 25.207 -44.967 -99.200 -91.000 TRP6 290 1.020 68.151 26.961 -45.491 -99.200 -91.000 PHE 294 1.000 73.697 28.116 -47.372 -99.200 -91.000 HIS 315 0.900 63.088 2.498 -57.645 -99.200 -91.000 TYR 320 0.840 57.128 4.800 -65.969 -99.200 -91.000 TYR 331 0.840 69.151 11.233 -64.770 -99.200 -91.000 TYR 333 0.840 76.546 2.561 -61.426 -99.200 -91.000 HIS 336 0.900 71.949 1.365 -56.668 -99.200 -91.000 TYR 346 0.840 73.823 12.786 -43.859 -99.200 -91.000 HIS 360 0.900 72.478 15.192 -38.763 -99.200 -91.000 TYR 363 0.840 57.859 21.712 -40.881 -99.200 -91.000 TRP 365 1.040 68.090 27.992 -41.736 -99.200 -91.000 TRP6 365 1.020 68.584 30.283 -42.061 -99.200 -91.000 HIS 366 0.900 64.708 32.611 -43.931 -99.200 -91.000 TRP 377 1.040 59.258 16.075 -44.949 -99.200 -91.000 TRP6 377 1.020 58.588 17.315 -43.050 -99.200 -91.000 TYR 380 0.840 56.152 7.304 -47.275 -99.200 -91.000 TYR 381 0.840 58.232 11.226 -49.668 -99.200 -91.000 TYR 382 0.840 66.648 5.728 -44.646 -99.200 -91.000 PHE 389 1.000 67.699 1.979 -54.548 -99.200 -91.000 TYR 390 0.840 64.559 -6.585 -49.349 -99.200 -91.000 TRP 393 1.040 56.001 0.052 -52.407 -99.200 -91.000 TRP6 393 1.020 55.860 2.391 -52.764 -99.200 -91.000 TYR 396 0.840 52.173 2.440 -49.664 -99.200 -91.000 TRP 397 1.040 53.585 8.143 -53.369 -99.200 -91.000 TRP6 397 1.020 52.851 9.966 -52.052 -99.200 -91.000