============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. HIS 9 0.900 -22.506 49.901 13.418 -99.200 -91.000 TYR 15 0.840 -7.748 51.931 9.877 -99.200 -91.000 TYR 19 0.840 -6.935 49.401 13.629 -99.200 -91.000 PHE 35 1.000 18.696 35.761 10.739 -99.200 -91.000 TYR 37 0.840 19.526 44.658 4.024 -99.200 -91.000 TYR 58 0.840 41.754 34.771 11.005 -99.200 -91.000 PHE 71 1.000 22.946 47.486 8.266 -99.200 -91.000 TYR 76 0.840 24.788 53.131 19.797 -99.200 -91.000 TRP 78 1.040 24.778 43.918 13.904 -99.200 -91.000 TRP6 78 1.020 23.203 45.180 12.674 -99.200 -91.000 TYR 82 0.840 25.984 40.894 17.654 -99.200 -91.000 TYR 97 0.840 15.141 34.520 14.096 -99.200 -91.000 TYR 100 0.840 23.709 37.706 12.623 -99.200 -91.000 PHE 105 1.000 27.913 38.010 20.693 -99.200 -91.000 PHE 107 1.000 35.200 37.394 12.121 -99.200 -91.000 HIS 114 0.900 45.221 35.317 15.523 -99.200 -91.000 PHE 115 1.000 41.765 42.156 12.888 -99.200 -91.000 TYR 119 0.840 46.809 49.641 18.608 -99.200 -91.000 HIS 136 0.900 39.657 55.049 23.495 -99.200 -91.000 TYR 166 0.840 33.290 44.971 24.384 -99.200 -91.000 PHE 167 1.000 30.949 45.249 34.395 -99.200 -91.000 PHE 169 1.000 35.361 52.716 28.745 -99.200 -91.000 TYR 175 0.840 33.894 62.706 33.893 -99.200 -91.000 PHE 182 1.000 28.055 53.693 34.170 -99.200 -91.000 TRP 193 1.040 25.581 62.678 26.079 -99.200 -91.000 TRP6 193 1.020 25.410 62.577 23.733 -99.200 -91.000 PHE 197 1.000 20.120 49.706 25.227 -99.200 -91.000 TYR 207 0.840 30.437 36.358 32.520 -99.200 -91.000 TYR 215 0.840 29.695 44.023 39.161 -99.200 -91.000 PHE 223 1.000 15.540 53.173 35.966 -99.200 -91.000 PHE 226 1.000 22.408 57.938 33.536 -99.200 -91.000 PHE 230 1.000 9.536 60.112 34.468 -99.200 -91.000 TYR 237 0.840 13.456 58.828 31.844 -99.200 -91.000 HIS 239 0.900 19.586 63.147 23.337 -99.200 -91.000 TRP 241 1.040 20.446 67.416 34.700 -99.200 -91.000 TRP6 241 1.020 22.384 67.226 36.045 -99.200 -91.000 HIS 248 0.900 19.349 71.121 34.792 -99.200 -91.000 PHE 251 1.000 15.374 71.060 22.929 -99.200 -91.000 TRP 253 1.040 16.064 61.765 19.321 -99.200 -91.000 TRP6 253 1.020 18.018 60.489 19.598 -99.200 -91.000 TRP 259 1.040 18.926 54.336 22.798 -99.200 -91.000 TRP6 259 1.020 18.584 52.255 21.753 -99.200 -91.000 TYR 275 0.840 17.943 45.099 44.648 -99.200 -91.000 TYR 283 0.840 12.012 57.468 38.514 -99.200 -91.000 PHE 284 1.000 8.195 49.498 32.088 -99.200 -91.000 HIS 287 0.900 9.986 56.556 29.508 -99.200 -91.000 PHE 300 1.000 5.527 54.692 11.562 -99.200 -91.000 TRP 301 1.040 4.911 56.711 20.638 -99.200 -91.000 TRP6 301 1.020 4.481 54.428 20.217 -99.200 -91.000 HIS 302 0.900 4.359 63.078 15.897 -99.200 -91.000 TYR 311 0.840 12.372 62.634 11.593 -99.200 -91.000 TYR 320 0.840 8.932 54.870 22.377 -99.200 -91.000 TYR 322 0.840 11.792 44.146 24.172 -99.200 -91.000 HIS 326 0.900 10.371 41.708 28.245 -99.200 -91.000 TRP 332 1.040 7.264 43.542 34.573 -99.200 -91.000 TRP6 332 1.020 9.110 43.982 33.183 -99.200 -91.000 TYR 338 0.840 -0.559 50.671 28.782 -99.200 -91.000 TRP 346 1.040 4.632 43.895 13.752 -99.200 -91.000 TRP6 346 1.020 6.977 43.877 13.858 -99.200 -91.000 HIS 347 0.900 -1.273 45.817 11.990 -99.200 -91.000 PHE 369 1.000 21.351 71.646 26.007 -99.200 -91.000 PHE 373 1.000 21.241 67.827 16.725 -99.200 -91.000 TYR 374 0.840 17.336 66.912 19.924 -99.200 -91.000 TYR 375 0.840 10.425 70.108 15.298 -99.200 -91.000 TYR 376 0.840 14.458 70.957 9.344 -99.200 -91.000 TYR 382 0.840 22.635 51.245 3.238 -99.200 -91.000 HIS 385 0.900 21.308 54.514 15.229 -99.200 -91.000 TYR 387 0.840 18.472 47.570 9.482 -99.200 -91.000 TRP 392 1.040 14.600 42.419 22.201 -99.200 -91.000 TRP6 392 1.020 16.283 43.672 23.244 -99.200 -91.000 HIS 404 0.900 -6.098 33.215 23.306 -99.200 -91.000 TYR 413 0.840 -3.548 42.448 22.477 -99.200 -91.000 TYR 414 0.840 -11.674 40.485 23.768 -99.200 -91.000 PHE 425 1.000 -16.225 39.864 20.848 -99.200 -91.000