============================================================================= 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 1.000 133.635 38.861 35.820 -99.200 -91.000 PHE 25 1.000 133.956 28.659 18.747 -99.200 -91.000 TYR 30 0.840 125.922 15.770 21.617 -99.200 -91.000 PHE 40 1.000 110.764 6.259 22.005 -99.200 -91.000 TRP 49 1.040 129.615 21.759 9.264 -99.200 -91.000 TRP6 49 1.020 129.519 20.627 11.336 -99.200 -91.000 TRP 53 1.040 126.483 24.944 13.489 -99.200 -91.000 TRP6 53 1.020 124.794 23.427 12.873 -99.200 -91.000 TYR 58 0.840 123.027 29.417 25.769 -99.200 -91.000 PHE 69 1.000 105.349 26.795 43.519 -99.200 -91.000 PHE 72 1.000 108.990 31.789 43.406 -99.200 -91.000 HIS 73 0.900 114.579 34.185 38.559 -99.200 -91.000 TRP 78 1.040 115.588 25.821 39.350 -99.200 -91.000 TRP6 78 1.020 117.955 25.580 39.239 -99.200 -91.000 TYR 90 0.840 121.725 21.132 17.812 -99.200 -91.000 TRP 94 1.040 130.588 30.032 27.327 -99.200 -91.000 TRP6 94 1.020 129.093 28.219 27.784 -99.200 -91.000 TRP 108 1.040 126.255 21.973 34.107 -99.200 -91.000 TRP6 108 1.020 126.597 21.797 36.454 -99.200 -91.000 TYR 110 0.840 120.732 19.151 30.911 -99.200 -91.000 PHE 114 1.000 119.329 10.517 35.654 -99.200 -91.000 HIS 122 0.900 121.875 34.441 34.264 -99.200 -91.000 TYR 124 0.840 122.485 24.420 34.651 -99.200 -91.000 PHE 128 1.000 129.630 35.266 34.648 -99.200 -91.000 TYR 142 0.840 121.296 14.896 30.041 -99.200 -91.000 PHE 149 1.000 118.033 8.763 30.704 -99.200 -91.000 PHE 165 1.000 125.060 3.852 25.547 -99.200 -91.000 TRP 173 1.040 132.294 17.821 18.986 -99.200 -91.000 TRP6 173 1.020 133.256 19.671 20.113 -99.200 -91.000 PHE 181 1.000 136.465 24.297 19.407 -99.200 -91.000 PHE 191 1.000 131.367 21.898 36.094 -99.200 -91.000 HIS 203 0.900 129.070 9.623 31.474 -99.200 -91.000 HIS 210 0.900 139.245 3.631 32.826 -99.200 -91.000 PHE 213 1.000 135.201 10.405 33.573 -99.200 -91.000 PHE 223 1.000 127.074 4.516 41.285 -99.200 -91.000 TRP 227 1.040 117.278 10.934 43.608 -99.200 -91.000 TRP6 227 1.020 118.855 11.554 41.934 -99.200 -91.000 TYR 233 0.840 107.987 -6.106 38.409 -99.200 -91.000 PHE 274 1.000 98.695 11.507 33.866 -99.200 -91.000 TYR 278 0.840 99.836 8.869 45.358 -99.200 -91.000 PHE 286 1.000 109.117 6.529 30.914 -99.200 -91.000 PHE 294 1.000 126.590 5.089 30.482 -99.200 -91.000 PHE 308 1.000 135.208 2.543 42.114 -99.200 -91.000 PHE 325 1.000 113.437 17.717 45.476 -99.200 -91.000 TYR 328 0.840 107.735 21.912 43.149 -99.200 -91.000 PHE 333 1.000 106.002 21.123 54.610 -99.200 -91.000 PHE 346 1.000 107.490 13.673 60.185 -99.200 -91.000 PHE 353 1.000 108.244 14.472 49.783 -99.200 -91.000 PHE 354 1.000 110.244 8.178 52.566 -99.200 -91.000 PHE 360 1.000 109.157 -1.839 61.233 -99.200 -91.000 PHE 367 1.000 112.071 5.200 67.844 -99.200 -91.000 HIS 368 0.900 117.237 7.998 62.945 -99.200 -91.000 TYR 369 0.840 115.158 11.866 59.835 -99.200 -91.000 TRP 372 1.040 109.527 16.515 68.336 -99.200 -91.000 TRP6 372 1.020 110.487 16.691 66.178 -99.200 -91.000 TYR 379 0.840 105.658 16.726 64.468 -99.200 -91.000 TYR 390 0.840 114.751 7.451 50.669 -99.200 -91.000 PHE 392 1.000 118.447 15.162 46.253 -99.200 -91.000 PHE 399 1.000 130.249 7.924 44.210 -99.200 -91.000 PHE 403 1.000 135.760 6.792 43.103 -99.200 -91.000 TRP 406 1.040 137.223 -0.368 46.004 -99.200 -91.000 TRP6 406 1.020 138.174 -2.489 45.441 -99.200 -91.000 PHE 411 1.000 140.633 16.129 47.692 -99.200 -91.000 PHE 412 1.000 130.193 14.855 51.296 -99.200 -91.000 TYR 413 0.840 130.280 20.540 47.756 -99.200 -91.000 TYR 414 0.840 126.161 20.419 55.599 -99.200 -91.000 PHE 415 1.000 126.696 26.585 48.675 -99.200 -91.000 HIS 417 0.900 125.791 32.506 51.275 -99.200 -91.000 TRP 424 1.040 112.811 28.647 45.620 -99.200 -91.000 TRP6 424 1.020 110.775 27.581 45.066 -99.200 -91.000 TRP 427 1.040 109.213 27.628 54.546 -99.200 -91.000 TRP6 427 1.020 109.347 25.378 53.763 -99.200 -91.000 HIS 432 0.900 118.560 19.335 44.586 -99.200 -91.000 TYR 434 0.840 118.042 27.942 44.182 -99.200 -91.000 PHE 438 1.000 127.051 31.611 46.084 -99.200 -91.000 PHE 440 1.000 128.211 26.328 35.686 -99.200 -91.000 TYR 450 0.840 124.585 36.470 43.332 -99.200 -91.000 TRP 465 1.040 133.429 22.982 41.911 -99.200 -91.000 TRP6 465 1.020 133.335 22.979 44.278 -99.200 -91.000 PHE 468 1.000 138.631 17.048 41.930 -99.200 -91.000 TYR 471 0.840 146.968 22.793 39.052 -99.200 -91.000 TRP 484 1.040 137.868 19.656 50.822 -99.200 -91.000 TRP6 484 1.020 136.526 20.621 49.103 -99.200 -91.000 PHE 487 1.000 134.272 10.967 53.348 -99.200 -91.000 TYR 494 0.840 131.380 17.571 57.178 -99.200 -91.000 PHE 515 1.000 115.637 5.434 59.567 -99.200 -91.000 TRP 516 1.040 117.543 8.381 55.957 -99.200 -91.000 TRP6 516 1.020 115.316 7.803 55.374 -99.200 -91.000 PHE 519 1.000 115.013 -0.140 60.193 -99.200 -91.000 PHE 520 1.000 113.175 3.574 54.454 -99.200 -91.000