============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 79 rings ring int. center anis. iso. TRP 14 1.040 27.737 33.613 -24.051 -99.200 -91.000 TRP6 14 1.020 29.499 35.106 -24.600 -99.200 -91.000 TRP 17 1.040 25.770 43.503 -18.718 -99.200 -91.000 TRP6 17 1.020 27.476 45.146 -18.540 -99.200 -91.000 PHE 20 1.000 33.303 36.257 -19.288 -99.200 -91.000 TYR 26 0.840 40.937 37.095 -30.989 -99.200 -91.000 PHE 36 1.000 27.110 29.489 -29.457 -99.200 -91.000 TYR 46 0.840 20.872 28.284 -27.638 -99.200 -91.000 TYR 48 0.840 22.358 36.583 -34.485 -99.200 -91.000 TRP 55 1.040 32.522 47.022 -28.593 -99.200 -91.000 TRP6 55 1.020 33.271 48.245 -30.464 -99.200 -91.000 TRP 56 1.040 34.709 52.909 -29.289 -99.200 -91.000 TRP6 56 1.020 32.665 54.004 -29.740 -99.200 -91.000 TRP 73 1.040 38.866 44.474 -28.450 -99.200 -91.000 TRP6 73 1.020 37.386 42.617 -28.355 -99.200 -91.000 TYR 83 0.840 38.208 31.675 -33.104 -99.200 -91.000 HIS 85 0.900 31.359 36.365 -39.836 -99.200 -91.000 TYR 94 0.840 26.607 48.093 -25.525 -99.200 -91.000 TYR 104 0.840 30.910 59.934 -19.471 -99.200 -91.000 TYR 105 0.840 26.102 59.311 -19.710 -99.200 -91.000 TYR 106 0.840 24.093 54.321 -15.454 -99.200 -91.000 HIS 121 0.900 30.810 60.298 -35.450 -99.200 -91.000 TYR 122 0.840 22.274 57.776 -34.408 -99.200 -91.000 PHE 129 1.000 29.099 49.469 -34.891 -99.200 -91.000 TRP 132 1.040 35.661 46.903 -38.117 -99.200 -91.000 TRP6 132 1.020 35.029 48.149 -36.190 -99.200 -91.000 PHE 134 1.000 31.297 43.091 -34.833 -99.200 -91.000 PHE 136 1.000 22.017 41.022 -31.941 -99.200 -91.000 TRP 141 1.040 17.159 55.674 -23.757 -99.200 -91.000 TRP6 141 1.020 16.909 56.871 -25.785 -99.200 -91.000 TYR 155 0.840 16.628 53.106 -29.548 -99.200 -91.000 TRP 180 1.040 18.135 50.633 -20.601 -99.200 -91.000 TRP6 180 1.020 18.792 52.829 -19.976 -99.200 -91.000 TYR 182 0.840 14.102 54.216 -18.328 -99.200 -91.000 TRP 186 1.040 4.548 48.791 -24.289 -99.200 -91.000 TRP6 186 1.020 6.188 48.750 -22.576 -99.200 -91.000 TRP 188 1.040 8.410 53.866 -29.153 -99.200 -91.000 TRP6 188 1.020 10.675 53.209 -29.324 -99.200 -91.000 TRP 196 1.040 9.950 45.890 -28.193 -99.200 -91.000 TRP6 196 1.020 9.246 45.002 -30.269 -99.200 -91.000 TYR 204 0.840 21.017 46.412 -12.840 -99.200 -91.000 TYR 205 0.840 30.763 41.920 -12.920 -99.200 -91.000 PHE 218 1.000 6.397 35.457 -18.264 -99.200 -91.000 HIS 223 0.900 4.199 45.465 -22.905 -99.200 -91.000 HIS 228 0.900 2.566 42.606 -34.696 -99.200 -91.000 TYR 231 0.840 8.297 43.877 -37.163 -99.200 -91.000 TYR 232 0.840 9.891 37.267 -32.268 -99.200 -91.000 PHE 245 1.000 17.736 31.571 -11.508 -99.200 -91.000 HIS 253 0.900 15.838 32.741 -17.462 -99.200 -91.000 TRP 257 1.040 13.870 34.903 -21.505 -99.200 -91.000 TRP6 257 1.020 13.116 35.600 -19.357 -99.200 -91.000 TYR 311 0.840 1.786 33.351 -17.573 -99.200 -91.000 HIS 333 0.900 -1.095 25.118 -3.297 -99.200 -91.000 TRP 339 1.040 -9.056 20.848 -24.502 -99.200 -91.000 TRP6 339 1.020 -7.053 20.594 -23.241 -99.200 -91.000 TRP 355 1.040 11.314 21.293 -19.215 -99.200 -91.000 TRP6 355 1.020 13.590 21.538 -19.842 -99.200 -91.000 TYR 367 0.840 -2.094 17.574 -17.977 -99.200 -91.000 TYR 392 0.840 -15.255 39.743 -39.558 -99.200 -91.000 TYR 400 0.840 -10.010 43.011 -43.875 -99.200 -91.000 TYR 417 0.840 0.841 37.868 -46.924 -99.200 -91.000 PHE 441 1.000 0.932 42.007 -44.395 -99.200 -91.000 TYR 501 0.840 -0.674 59.653 -22.225 -99.200 -91.000 TRP 514 1.040 -7.486 58.652 -24.795 -99.200 -91.000 TRP6 514 1.020 -6.089 60.378 -23.991 -99.200 -91.000 TRP 524 1.040 -9.954 48.673 -16.846 -99.200 -91.000 TRP6 524 1.020 -8.083 49.207 -15.491 -99.200 -91.000 TYR 526 0.840 -15.354 42.322 -10.099 -99.200 -91.000 TYR 535 0.840 -1.322 47.306 -19.220 -99.200 -91.000 TYR 543 0.840 0.135 56.368 -4.064 -99.200 -91.000 TRP 556 1.040 1.716 49.223 -6.180 -99.200 -91.000 TRP6 556 1.020 2.672 51.395 -6.221 -99.200 -91.000 TRP 566 1.040 -11.204 48.187 -7.351 -99.200 -91.000 TRP6 566 1.020 -11.328 50.533 -7.042 -99.200 -91.000 TYR 586 0.840 -10.273 66.331 -8.862 -99.200 -91.000 TRP 599 1.040 -15.873 63.500 -3.855 -99.200 -91.000 TRP6 599 1.020 -13.951 64.896 -3.810 -99.200 -91.000 TRP 609 1.040 -17.682 54.489 -12.927 -99.200 -91.000 TRP6 609 1.020 -16.082 55.553 -14.305 -99.200 -91.000