============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 90 rings ring int. center anis. iso. PHE 18 1.000 38.419 98.349 27.654 -99.200 -91.000 PHE 25 1.000 48.680 97.852 44.482 -99.200 -91.000 TYR 30 0.840 61.500 105.886 41.877 -99.200 -91.000 PHE 40 1.000 71.101 120.980 41.485 -99.200 -91.000 TRP 49 1.040 55.442 102.194 54.122 -99.200 -91.000 TRP6 49 1.020 56.664 102.269 52.099 -99.200 -91.000 TRP 53 1.040 52.460 105.391 49.965 -99.200 -91.000 TRP6 53 1.020 54.036 107.000 50.665 -99.200 -91.000 TYR 58 0.840 47.934 108.870 37.667 -99.200 -91.000 PHE 69 1.000 50.500 126.610 20.059 -99.200 -91.000 PHE 72 1.000 45.580 122.897 20.057 -99.200 -91.000 HIS 73 0.900 43.137 117.226 24.650 -99.200 -91.000 TRP 78 1.040 51.537 116.267 24.157 -99.200 -91.000 TRP6 78 1.020 51.739 113.900 24.176 -99.200 -91.000 TYR 90 0.840 56.257 110.122 45.681 -99.200 -91.000 TRP 94 1.040 47.373 101.338 36.055 -99.200 -91.000 TRP6 94 1.020 49.166 102.827 35.550 -99.200 -91.000 TRP 108 1.040 55.294 105.640 29.376 -99.200 -91.000 TRP6 108 1.020 55.492 105.307 27.036 -99.200 -91.000 TYR 110 0.840 58.227 111.198 32.575 -99.200 -91.000 PHE 114 1.000 66.736 112.457 27.978 -99.200 -91.000 HIS 122 0.900 42.925 109.939 29.144 -99.200 -91.000 TYR 124 0.840 52.909 109.383 28.829 -99.200 -91.000 PHE 128 1.000 42.024 102.343 28.829 -99.200 -91.000 TYR 142 0.840 62.412 110.616 33.253 -99.200 -91.000 PHE 149 1.000 68.484 113.873 32.733 -99.200 -91.000 PHE 165 1.000 73.399 106.699 37.966 -99.200 -91.000 TRP 173 1.040 59.702 99.626 44.510 -99.200 -91.000 TRP6 173 1.020 57.766 98.714 43.477 -99.200 -91.000 PHE 181 1.000 53.010 95.394 43.967 -99.200 -91.000 PHE 191 1.000 55.417 100.510 27.410 -99.200 -91.000 HIS 203 0.900 67.685 102.800 31.969 -99.200 -91.000 HIS 210 0.900 73.679 92.665 30.642 -99.200 -91.000 PHE 213 1.000 66.964 96.657 29.862 -99.200 -91.000 PHE 223 1.000 72.740 104.835 22.186 -99.200 -91.000 TRP 227 1.040 66.346 114.622 19.813 -99.200 -91.000 TRP6 227 1.020 65.742 113.112 21.554 -99.200 -91.000 TYR 233 0.840 82.925 123.708 24.555 -99.200 -91.000 PHE 274 1.000 65.998 133.062 29.834 -99.200 -91.000 TYR 278 0.840 68.974 131.962 17.811 -99.200 -91.000 PHE 286 1.000 70.736 122.664 32.498 -99.200 -91.000 PHE 294 1.000 72.206 105.270 32.757 -99.200 -91.000 PHE 308 1.000 74.761 96.671 21.142 -99.200 -91.000 PHE 325 1.000 59.546 118.564 17.909 -99.200 -91.000 TYR 328 0.840 55.380 124.185 20.346 -99.200 -91.000 PHE 333 1.000 56.241 125.953 8.797 -99.200 -91.000 PHE 346 1.000 63.457 124.377 3.330 -99.200 -91.000 PHE 353 1.000 62.832 123.666 13.555 -99.200 -91.000 PHE 354 1.000 69.165 121.615 10.854 -99.200 -91.000 PHE 360 1.000 79.082 122.727 2.054 -99.200 -91.000 PHE 367 1.000 72.012 119.656 -4.495 -99.200 -91.000 HIS 368 0.900 69.171 114.550 0.360 -99.200 -91.000 TYR 369 0.840 65.385 116.720 3.589 -99.200 -91.000 TRP 372 1.040 60.647 122.085 -5.124 -99.200 -91.000 TRP6 372 1.020 60.546 121.539 -2.819 -99.200 -91.000 TYR 379 0.840 60.471 126.216 -1.144 -99.200 -91.000 TYR 390 0.840 69.899 117.107 12.739 -99.200 -91.000 PHE 392 1.000 62.130 113.487 17.110 -99.200 -91.000 PHE 399 1.000 69.470 101.680 19.269 -99.200 -91.000 PHE 403 1.000 70.451 96.132 20.275 -99.200 -91.000 TRP 406 1.040 77.621 94.645 17.220 -99.200 -91.000 TRP6 406 1.020 79.779 93.782 17.764 -99.200 -91.000 PHE 411 1.000 61.115 91.290 15.692 -99.200 -91.000 PHE 412 1.000 62.437 101.651 12.097 -99.200 -91.000 TYR 413 0.840 56.760 101.636 15.700 -99.200 -91.000 TYR 414 0.840 56.782 105.754 7.743 -99.200 -91.000 PHE 415 1.000 50.701 105.286 14.675 -99.200 -91.000 HIS 417 0.900 44.798 106.083 12.001 -99.200 -91.000 TRP 424 1.040 48.706 119.162 17.989 -99.200 -91.000 TRP6 424 1.020 49.751 121.223 18.415 -99.200 -91.000 TRP 427 1.040 49.669 122.685 8.897 -99.200 -91.000 TRP6 427 1.020 51.906 122.506 9.704 -99.200 -91.000 HIS 432 0.900 58.062 113.293 18.854 -99.200 -91.000 TYR 434 0.840 49.364 113.898 19.277 -99.200 -91.000 PHE 438 1.000 45.662 104.940 17.315 -99.200 -91.000 PHE 440 1.000 51.035 103.597 27.728 -99.200 -91.000 TYR 450 0.840 40.758 107.276 20.217 -99.200 -91.000 TRP 465 1.040 54.303 98.486 21.547 -99.200 -91.000 TRP6 465 1.020 54.235 98.543 19.162 -99.200 -91.000 PHE 468 1.000 60.275 93.321 21.576 -99.200 -91.000 TYR 471 0.840 54.485 84.909 24.404 -99.200 -91.000 TRP 484 1.040 57.572 94.030 12.588 -99.200 -91.000 TRP6 484 1.020 56.631 95.373 14.295 -99.200 -91.000 PHE 487 1.000 66.249 97.621 10.046 -99.200 -91.000 TYR 494 0.840 59.637 100.534 6.183 -99.200 -91.000 PHE 515 1.000 71.737 116.260 3.901 -99.200 -91.000 TRP 516 1.040 68.861 114.373 7.439 -99.200 -91.000 TRP6 516 1.020 69.428 116.606 8.044 -99.200 -91.000 PHE 519 1.000 77.499 116.772 3.211 -99.200 -91.000 PHE 520 1.000 73.668 118.673 9.095 -99.200 -91.000