============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. TYR 2 0.840 66.512 74.172 27.360 -99.200 -91.000 TYR 9 0.840 71.763 67.090 43.394 -99.200 -91.000 HIS 15 0.900 73.853 65.311 55.341 -99.200 -91.000 HIS 17 0.900 74.572 61.385 54.784 -99.200 -91.000 TRP 18 1.040 80.408 67.744 52.882 -99.200 -91.000 TRP6 18 1.020 80.804 67.096 50.635 -99.200 -91.000 PHE 28 1.000 90.792 77.317 50.984 -99.200 -91.000 TYR 32 0.840 102.683 77.169 37.520 -99.200 -91.000 HIS 42 0.900 103.893 81.020 26.079 -99.200 -91.000 PHE 50 1.000 90.613 87.459 28.487 -99.200 -91.000 HIS 64 0.900 101.212 94.592 26.872 -99.200 -91.000 TYR 69 0.840 99.611 86.059 32.657 -99.200 -91.000 TYR 71 0.840 104.807 88.874 42.282 -99.200 -91.000 TRP 78 1.040 108.658 79.249 44.310 -99.200 -91.000 TRP6 78 1.020 108.823 76.906 44.634 -99.200 -91.000 PHE 84 1.000 96.287 77.301 50.205 -99.200 -91.000 PHE 94 1.000 90.770 73.534 38.768 -99.200 -91.000 HIS 113 0.900 99.241 71.440 48.071 -99.200 -91.000 HIS 118 0.900 93.170 75.867 33.877 -99.200 -91.000 TYR 120 0.840 100.151 71.753 24.650 -99.200 -91.000 TRP 122 1.040 94.482 80.141 31.344 -99.200 -91.000 TRP6 122 1.020 94.526 82.509 31.443 -99.200 -91.000 TYR 125 0.840 91.589 74.533 24.504 -99.200 -91.000 TYR 127 0.840 84.553 81.181 18.221 -99.200 -91.000 HIS 135 0.900 95.749 72.215 21.907 -99.200 -91.000 TRP 153 1.040 89.724 68.922 31.009 -99.200 -91.000 TRP6 153 1.020 91.726 68.358 29.877 -99.200 -91.000 TYR 154 0.840 88.179 75.280 35.339 -99.200 -91.000 PHE 171 1.000 90.555 63.540 32.465 -99.200 -91.000 TYR 173 0.840 87.946 66.379 39.822 -99.200 -91.000 TYR 178 0.840 82.249 78.051 35.759 -99.200 -91.000 TYR 184 0.840 75.839 68.327 38.109 -99.200 -91.000 TRP 185 1.040 76.559 60.424 40.351 -99.200 -91.000 TRP6 185 1.020 78.808 59.720 40.136 -99.200 -91.000 HIS 195 0.900 82.953 63.176 33.848 -99.200 -91.000 TYR 200 0.840 87.241 76.977 39.678 -99.200 -91.000 PHE 208 1.000 91.791 90.422 45.406 -99.200 -91.000 PHE 214 1.000 86.297 90.002 45.608 -99.200 -91.000 PHE 220 1.000 89.479 86.560 47.710 -99.200 -91.000 PHE 221 1.000 87.856 87.572 56.756 -99.200 -91.000 TYR 223 0.840 81.777 87.345 47.077 -99.200 -91.000 PHE 228 1.000 83.185 78.583 57.307 -99.200 -91.000 TYR 232 0.840 80.141 75.811 60.490 -99.200 -91.000 HIS 246 0.900 93.251 82.699 38.867 -99.200 -91.000 PHE 261 1.000 87.333 81.565 53.749 -99.200 -91.000 TYR 264 0.840 85.076 83.226 59.912 -99.200 -91.000 HIS 268 0.900 83.763 79.052 61.866 -99.200 -91.000 TRP 272 1.040 87.100 66.548 53.978 -99.200 -91.000 TRP6 272 1.020 86.105 65.625 52.038 -99.200 -91.000 PHE 273 1.000 89.992 73.824 56.199 -99.200 -91.000 HIS 282 0.900 81.979 61.499 51.017 -99.200 -91.000 TRP 283 1.040 78.357 62.632 44.638 -99.200 -91.000 TRP6 283 1.020 77.755 64.047 46.431 -99.200 -91.000 HIS 284 0.900 83.317 58.238 40.886 -99.200 -91.000 HIS 287 0.900 76.296 61.092 48.509 -99.200 -91.000 PHE 289 1.000 74.319 57.153 36.603 -99.200 -91.000