============================================================================= 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 56.830 46.517 24.745 -99.200 -91.000 HIS 17 0.900 59.988 54.406 12.970 -99.200 -91.000 PHE 23 1.000 53.368 44.313 13.131 -99.200 -91.000 HIS 25 0.900 52.950 46.351 24.134 -99.200 -91.000 PHE 31 1.000 47.884 49.039 14.059 -99.200 -91.000 TRP 35 1.040 37.290 55.674 17.429 -99.200 -91.000 TRP6 35 1.020 35.241 54.658 16.815 -99.200 -91.000 PHE 37 1.000 38.566 55.322 5.670 -99.200 -91.000 HIS 40 0.900 32.576 59.034 1.879 -99.200 -91.000 TYR 50 0.840 30.818 42.170 -0.400 -99.200 -91.000 PHE 73 1.000 28.755 41.610 11.042 -99.200 -91.000 HIS 79 0.900 32.189 23.699 10.591 -99.200 -91.000 HIS 86 0.900 38.606 33.855 -0.221 -99.200 -91.000 PHE 95 1.000 28.831 38.948 3.056 -99.200 -91.000 TYR 99 0.840 36.747 23.162 5.383 -99.200 -91.000 HIS 100 0.900 33.150 22.198 6.696 -99.200 -91.000 TRP 102 1.040 28.100 25.885 9.135 -99.200 -91.000 TRP6 102 1.020 28.663 26.478 11.349 -99.200 -91.000 TYR 104 0.840 28.417 32.724 8.984 -99.200 -91.000 PHE 115 1.000 23.936 16.733 4.831 -99.200 -91.000 TYR 120 0.840 25.803 20.949 12.951 -99.200 -91.000 PHE 140 1.000 35.179 64.602 10.807 -99.200 -91.000 HIS 141 0.900 31.111 66.063 9.042 -99.200 -91.000 PHE 143 1.000 36.065 60.803 4.263 -99.200 -91.000 TYR 145 0.840 37.922 57.169 10.592 -99.200 -91.000 PHE 148 1.000 39.349 44.697 15.629 -99.200 -91.000 TYR 158 0.840 40.932 58.168 17.907 -99.200 -91.000 TRP 164 1.040 38.053 75.249 14.308 -99.200 -91.000 TRP6 164 1.020 39.865 76.338 13.234 -99.200 -91.000 TYR 165 0.840 43.501 73.193 13.192 -99.200 -91.000 PHE 170 1.000 38.031 65.227 5.503 -99.200 -91.000 TYR 172 0.840 31.249 74.000 8.591 -99.200 -91.000 TRP 191 1.040 52.469 50.583 12.281 -99.200 -91.000 TRP6 191 1.020 51.518 52.387 13.484 -99.200 -91.000 PHE 194 1.000 54.768 53.665 4.490 -99.200 -91.000 PHE 198 1.000 51.332 61.142 3.261 -99.200 -91.000 TYR 203 0.840 63.775 70.330 7.587 -99.200 -91.000 HIS 204 0.900 58.322 65.123 2.537 -99.200 -91.000 TRP 207 1.040 67.550 67.758 0.100 -99.200 -91.000 TRP6 207 1.020 68.837 69.733 0.210 -99.200 -91.000 HIS 209 0.900 58.305 64.448 -2.680 -99.200 -91.000 PHE 220 1.000 53.360 71.873 -1.070 -99.200 -91.000 TYR 242 0.840 41.430 61.035 23.020 -99.200 -91.000 PHE 249 1.000 53.653 73.447 3.528 -99.200 -91.000 TRP 250 1.040 48.392 80.010 6.076 -99.200 -91.000 TRP6 250 1.020 46.240 79.597 6.962 -99.200 -91.000 TYR 252 0.840 51.634 76.703 -1.610 -99.200 -91.000 TYR 253 0.840 41.032 73.261 -3.925 -99.200 -91.000 PHE 257 1.000 46.115 66.599 -7.711 -99.200 -91.000 PHE 268 1.000 34.879 72.965 -7.356 -99.200 -91.000 TYR 288 0.840 36.945 74.779 -0.144 -99.200 -91.000 PHE 291 1.000 49.583 69.473 0.781 -99.200 -91.000 PHE 297 1.000 47.812 57.238 17.615 -99.200 -91.000 PHE 302 1.000 44.238 64.730 6.899 -99.200 -91.000 PHE 309 1.000 40.569 59.518 4.389 -99.200 -91.000 TRP 312 1.040 50.056 55.562 6.552 -99.200 -91.000 TRP6 312 1.020 50.707 56.101 4.344 -99.200 -91.000 TRP 323 1.040 44.653 49.108 1.500 -99.200 -91.000 TRP6 323 1.020 42.376 48.551 1.763 -99.200 -91.000 TYR 325 0.840 40.209 54.147 -0.494 -99.200 -91.000 PHE 327 1.000 39.745 64.320 0.194 -99.200 -91.000 PHE 353 1.000 55.546 63.073 -10.923 -99.200 -91.000 TRP 354 1.040 55.020 64.685 -6.625 -99.200 -91.000 TRP6 354 1.020 55.183 66.565 -5.204 -99.200 -91.000 TYR 372 0.840 73.219 45.075 19.526 -99.200 -91.000 PHE 385 1.000 60.722 70.795 23.105 -99.200 -91.000 TYR 390 0.840 45.298 73.493 25.103 -99.200 -91.000 TYR 395 0.840 44.925 79.889 13.146 -99.200 -91.000 TYR 409 0.840 57.786 64.563 12.070 -99.200 -91.000 PHE 412 1.000 51.976 58.829 14.914 -99.200 -91.000 TYR 413 0.840 56.779 58.938 16.475 -99.200 -91.000 TYR 416 0.840 54.283 53.983 19.194 -99.200 -91.000 HIS 419 0.900 46.467 54.811 22.798 -99.200 -91.000 TRP 425 1.040 40.390 53.461 24.531 -99.200 -91.000 TRP6 425 1.020 41.477 55.344 23.606 -99.200 -91.000 PHE 428 1.000 45.763 58.026 25.188 -99.200 -91.000 TRP 435 1.040 46.092 66.853 25.762 -99.200 -91.000 TRP6 435 1.020 46.323 68.009 23.710 -99.200 -91.000 HIS 436 0.900 46.598 71.391 27.983 -99.200 -91.000