============================================================================= 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. TYR 1 0.840 56.735 46.519 24.938 -99.200 -91.000 HIS 17 0.900 60.053 54.389 12.887 -99.200 -91.000 PHE 23 1.000 53.367 44.313 13.236 -99.200 -91.000 HIS 25 0.900 52.951 46.368 24.194 -99.200 -91.000 PHE 31 1.000 47.940 49.061 14.098 -99.200 -91.000 TRP 35 1.040 37.363 55.727 17.457 -99.200 -91.000 TRP6 35 1.020 35.312 54.706 16.842 -99.200 -91.000 PHE 37 1.000 38.646 55.358 5.652 -99.200 -91.000 HIS 40 0.900 32.625 59.091 1.885 -99.200 -91.000 TYR 50 0.840 30.879 42.257 -0.389 -99.200 -91.000 PHE 73 1.000 28.798 41.642 11.059 -99.200 -91.000 HIS 79 0.900 32.342 23.797 10.578 -99.200 -91.000 HIS 86 0.900 38.542 33.802 -0.298 -99.200 -91.000 PHE 95 1.000 28.810 39.016 3.181 -99.200 -91.000 TYR 99 0.840 36.955 23.340 5.297 -99.200 -91.000 HIS 100 0.900 33.383 22.365 6.667 -99.200 -91.000 TRP 102 1.040 28.226 25.945 9.122 -99.200 -91.000 TRP6 102 1.020 28.765 26.531 11.352 -99.200 -91.000 TYR 104 0.840 28.516 32.834 8.961 -99.200 -91.000 PHE 115 1.000 24.000 16.884 4.768 -99.200 -91.000 TYR 120 0.840 25.854 21.042 12.883 -99.200 -91.000 PHE 140 1.000 35.196 64.708 10.817 -99.200 -91.000 HIS 141 0.900 31.174 66.142 9.031 -99.200 -91.000 PHE 143 1.000 36.141 60.850 4.259 -99.200 -91.000 TYR 145 0.840 38.001 57.219 10.606 -99.200 -91.000 PHE 148 1.000 39.313 44.704 15.681 -99.200 -91.000 TYR 158 0.840 40.977 58.208 17.930 -99.200 -91.000 TRP 164 1.040 38.056 75.313 14.270 -99.200 -91.000 TRP6 164 1.020 39.876 76.433 13.233 -99.200 -91.000 TYR 165 0.840 43.597 73.239 13.186 -99.200 -91.000 PHE 170 1.000 38.088 65.284 5.517 -99.200 -91.000 TYR 172 0.840 31.336 74.140 8.509 -99.200 -91.000 TRP 191 1.040 52.442 50.604 12.314 -99.200 -91.000 TRP6 191 1.020 51.528 52.436 13.528 -99.200 -91.000 PHE 194 1.000 54.752 53.606 4.487 -99.200 -91.000 PHE 198 1.000 51.264 61.141 3.171 -99.200 -91.000 TYR 203 0.840 63.782 70.150 7.510 -99.200 -91.000 HIS 204 0.900 58.352 64.722 2.461 -99.200 -91.000 TRP 207 1.040 67.510 67.501 0.100 -99.200 -91.000 TRP6 207 1.020 68.748 69.519 0.054 -99.200 -91.000 HIS 209 0.900 58.478 63.867 -2.749 -99.200 -91.000 PHE 220 1.000 53.336 71.700 -1.082 -99.200 -91.000 TYR 242 0.840 41.461 61.114 23.020 -99.200 -91.000 PHE 249 1.000 53.598 73.376 3.542 -99.200 -91.000 TRP 250 1.040 48.500 80.009 6.055 -99.200 -91.000 TRP6 250 1.020 46.362 79.631 7.009 -99.200 -91.000 TYR 252 0.840 51.663 76.603 -1.589 -99.200 -91.000 TYR 253 0.840 41.029 73.309 -3.959 -99.200 -91.000 PHE 257 1.000 46.137 66.596 -7.672 -99.200 -91.000 PHE 268 1.000 34.851 72.936 -7.452 -99.200 -91.000 TYR 288 0.840 36.988 74.812 -0.200 -99.200 -91.000 PHE 291 1.000 49.572 69.488 0.817 -99.200 -91.000 PHE 297 1.000 47.855 57.238 17.647 -99.200 -91.000 PHE 302 1.000 44.240 64.799 6.940 -99.200 -91.000 PHE 309 1.000 40.662 59.516 4.362 -99.200 -91.000 TRP 312 1.040 50.071 55.597 6.536 -99.200 -91.000 TRP6 312 1.020 50.669 56.123 4.295 -99.200 -91.000 TRP 323 1.040 44.769 49.198 1.550 -99.200 -91.000 TRP6 323 1.020 42.479 48.632 1.789 -99.200 -91.000 TYR 325 0.840 40.319 54.191 -0.417 -99.200 -91.000 PHE 327 1.000 39.800 64.352 0.139 -99.200 -91.000 PHE 353 1.000 55.548 63.162 -10.942 -99.200 -91.000 TRP 354 1.040 55.091 64.656 -6.582 -99.200 -91.000 TRP6 354 1.020 55.158 66.503 -5.095 -99.200 -91.000 TYR 372 0.840 73.291 44.961 19.643 -99.200 -91.000 PHE 385 1.000 60.881 70.831 23.050 -99.200 -91.000 TYR 390 0.840 45.451 73.555 25.033 -99.200 -91.000 TYR 395 0.840 45.092 79.892 13.208 -99.200 -91.000 TYR 409 0.840 57.780 64.500 12.046 -99.200 -91.000 PHE 412 1.000 51.981 58.829 14.918 -99.200 -91.000 TYR 413 0.840 56.792 58.954 16.498 -99.200 -91.000 TYR 416 0.840 54.313 53.974 19.216 -99.200 -91.000 HIS 419 0.900 46.446 54.829 22.888 -99.200 -91.000 TRP 425 1.040 40.422 53.472 24.565 -99.200 -91.000 TRP6 425 1.020 41.522 55.351 23.624 -99.200 -91.000 PHE 428 1.000 45.788 58.036 25.206 -99.200 -91.000 TRP 435 1.040 46.126 66.938 25.702 -99.200 -91.000 TRP6 435 1.020 46.495 68.054 23.646 -99.200 -91.000 HIS 436 0.900 46.660 71.498 27.890 -99.200 -91.000