============================================================================= 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. PHE 5 1.000 42.058 20.219 30.316 -99.200 -91.000 PHE 7 1.000 38.981 25.419 31.026 -99.200 -91.000 HIS 8 0.900 31.214 24.286 26.938 -99.200 -91.000 TYR 10 0.840 25.825 26.632 24.687 -99.200 -91.000 PHE 13 1.000 17.765 35.507 23.936 -99.200 -91.000 HIS 16 0.900 12.810 22.667 28.759 -99.200 -91.000 PHE 25 1.000 30.392 27.949 22.362 -99.200 -91.000 PHE 34 1.000 43.696 23.232 33.647 -99.200 -91.000 PHE 43 1.000 30.210 31.057 18.207 -99.200 -91.000 TYR 44 0.840 26.315 38.339 21.010 -99.200 -91.000 TYR 51 0.840 12.556 31.627 23.001 -99.200 -91.000 PHE 78 1.000 24.972 29.742 19.096 -99.200 -91.000 HIS 83 0.900 29.981 18.771 14.579 -99.200 -91.000 PHE 86 1.000 31.355 22.060 22.352 -99.200 -91.000 TYR 96 0.840 31.358 26.290 38.659 -99.200 -91.000 PHE 101 1.000 21.638 26.115 31.023 -99.200 -91.000 PHE 110 1.000 26.379 19.960 18.529 -99.200 -91.000 TYR 111 0.840 15.804 16.629 18.618 -99.200 -91.000 PHE 114 1.000 17.596 17.872 10.183 -99.200 -91.000 TYR 115 0.840 26.022 20.220 12.952 -99.200 -91.000 TYR 118 0.840 22.757 11.542 22.435 -99.200 -91.000 TRP 120 1.040 28.623 16.650 21.553 -99.200 -91.000 TRP6 120 1.020 29.407 17.525 23.615 -99.200 -91.000 TRP 122 1.040 31.093 8.952 21.784 -99.200 -91.000 TRP6 122 1.020 31.915 7.421 20.177 -99.200 -91.000 HIS 124 0.900 37.055 12.599 15.658 -99.200 -91.000 TRP 129 1.040 36.645 16.954 35.106 -99.200 -91.000 TRP6 129 1.020 38.727 17.911 35.693 -99.200 -91.000 TYR 139 0.840 31.912 22.421 51.952 -99.200 -91.000 TRP 148 1.040 36.034 25.231 50.915 -99.200 -91.000 TRP6 148 1.020 35.731 24.627 48.649 -99.200 -91.000 PHE 158 1.000 29.899 23.855 46.894 -99.200 -91.000 HIS 162 0.900 27.526 33.539 46.026 -99.200 -91.000 HIS 171 0.900 33.367 35.707 37.819 -99.200 -91.000 TYR 179 0.840 39.664 35.019 29.577 -99.200 -91.000 PHE 196 1.000 42.606 19.847 38.324 -99.200 -91.000 TYR 198 0.840 39.823 9.363 42.327 -99.200 -91.000 PHE 200 1.000 42.265 15.242 32.768 -99.200 -91.000 HIS 202 0.900 39.392 7.472 38.998 -99.200 -91.000 HIS 206 0.900 35.505 2.169 28.883 -99.200 -91.000 HIS 222 0.900 27.378 10.041 43.449 -99.200 -91.000 PHE 227 1.000 24.052 11.665 47.627 -99.200 -91.000 TRP 230 1.040 20.807 18.654 53.346 -99.200 -91.000 TRP6 230 1.020 21.048 16.698 54.655 -99.200 -91.000 TRP 236 1.040 31.178 6.650 53.002 -99.200 -91.000 TRP6 236 1.020 31.301 7.441 55.228 -99.200 -91.000 TRP 242 1.040 25.850 -2.116 36.478 -99.200 -91.000 TRP6 242 1.020 26.849 -0.167 35.584 -99.200 -91.000 HIS 243 0.900 17.399 2.170 33.815 -99.200 -91.000 TYR 275 0.840 5.294 10.113 38.563 -99.200 -91.000 HIS 285 0.900 22.039 8.773 34.284 -99.200 -91.000 HIS 312 0.900 21.076 5.451 59.214 -99.200 -91.000 PHE 334 1.000 15.421 3.296 38.831 -99.200 -91.000 TYR 345 0.840 17.593 13.308 26.384 -99.200 -91.000 PHE 348 1.000 20.113 6.382 21.984 -99.200 -91.000 PHE 349 1.000 16.415 11.025 15.360 -99.200 -91.000 PHE 375 1.000 14.411 12.667 6.463 -99.200 -91.000 PHE 385 1.000 7.253 24.026 8.291 -99.200 -91.000 TYR 387 0.840 18.386 22.756 9.237 -99.200 -91.000 PHE 392 1.000 19.099 27.403 6.208 -99.200 -91.000 TYR 398 0.840 0.008 31.330 0.010 -99.200 -91.000 TRP 404 1.040 7.495 30.416 10.645 -99.200 -91.000 TRP6 404 1.020 8.496 28.853 12.117 -99.200 -91.000 HIS 407 0.900 5.921 26.565 15.133 -99.200 -91.000 PHE 412 1.000 4.764 34.169 19.308 -99.200 -91.000 PHE 416 1.000 4.217 33.183 25.269 -99.200 -91.000 TYR 420 0.840 7.146 37.990 26.985 -99.200 -91.000 TYR 431 0.840 13.853 42.949 39.532 -99.200 -91.000 TRP 445 1.040 5.440 46.846 25.701 -99.200 -91.000 TRP6 445 1.020 3.835 45.966 27.209 -99.200 -91.000 TYR 447 0.840 12.407 39.916 19.739 -99.200 -91.000