============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 95 rings ring int. center anis. iso. PHE 12 1.000 9.057 94.818 27.692 -99.200 -91.000 TRP 17 1.040 6.947 108.156 33.008 -99.200 -91.000 TRP6 17 1.020 4.736 108.969 33.077 -99.200 -91.000 TRP 37 1.040 5.234 101.193 36.465 -99.200 -91.000 TRP6 37 1.020 6.278 99.068 36.399 -99.200 -91.000 PHE 38 1.000 -3.154 99.548 36.887 -99.200 -91.000 PHE 45 1.000 0.059 91.359 43.021 -99.200 -91.000 HIS 56 0.900 8.302 65.623 49.826 -99.200 -91.000 TYR 63 0.840 22.685 77.340 45.463 -99.200 -91.000 PHE 66 1.000 30.220 63.739 48.407 -99.200 -91.000 TYR 75 0.840 32.047 48.415 46.557 -99.200 -91.000 PHE 81 1.000 29.985 58.960 44.788 -99.200 -91.000 PHE 91 1.000 18.825 74.317 45.945 -99.200 -91.000 PHE 92 1.000 22.268 68.059 50.182 -99.200 -91.000 PHE 94 1.000 17.837 69.779 54.223 -99.200 -91.000 PHE 113 1.000 19.028 64.929 53.919 -99.200 -91.000 TYR 117 0.840 25.058 65.215 45.863 -99.200 -91.000 TYR 118 0.840 24.257 72.457 40.875 -99.200 -91.000 TRP 124 1.040 23.360 61.156 41.811 -99.200 -91.000 TRP6 124 1.020 24.715 60.802 43.708 -99.200 -91.000 PHE 134 1.000 6.476 57.634 50.979 -99.200 -91.000 PHE 135 1.000 3.896 56.847 55.344 -99.200 -91.000 PHE 142 1.000 3.616 60.098 45.960 -99.200 -91.000 PHE 145 1.000 1.091 58.256 52.016 -99.200 -91.000 HIS 147 0.900 -6.023 61.944 45.341 -99.200 -91.000 HIS 160 0.900 -6.982 62.615 62.611 -99.200 -91.000 TRP 163 1.040 -5.200 56.342 61.562 -99.200 -91.000 TRP6 163 1.020 -3.195 55.144 61.947 -99.200 -91.000 PHE 165 1.000 -2.925 54.184 50.952 -99.200 -91.000 TRP 166 1.040 -0.658 55.088 56.482 -99.200 -91.000 TRP6 166 1.020 -0.508 56.808 58.086 -99.200 -91.000 TYR 174 0.840 11.113 49.786 59.048 -99.200 -91.000 TRP 178 1.040 11.754 57.152 60.231 -99.200 -91.000 TRP6 178 1.020 13.835 56.027 60.506 -99.200 -91.000 PHE 188 1.000 13.778 71.647 56.949 -99.200 -91.000 HIS 190 0.900 19.671 69.963 65.373 -99.200 -91.000 PHE 194 1.000 17.871 57.219 56.469 -99.200 -91.000 HIS 197 0.900 12.878 54.495 45.909 -99.200 -91.000 PHE 199 1.000 18.559 55.433 43.950 -99.200 -91.000 PHE 209 1.000 30.083 45.961 42.674 -99.200 -91.000 TRP 210 1.040 21.358 44.730 43.275 -99.200 -91.000 TRP6 210 1.020 20.398 45.793 41.408 -99.200 -91.000 PHE 213 1.000 23.470 56.353 46.789 -99.200 -91.000 HIS 214 0.900 22.033 53.867 55.111 -99.200 -91.000 PHE 215 1.000 23.397 61.698 51.669 -99.200 -91.000 HIS 216 0.900 24.220 57.477 59.846 -99.200 -91.000 HIS 223 0.900 12.701 63.670 70.645 -99.200 -91.000 HIS 235 0.900 3.126 82.926 69.810 -99.200 -91.000 PHE 245 1.000 18.858 83.691 55.316 -99.200 -91.000 TYR 253 0.840 29.192 77.773 56.591 -99.200 -91.000 TRP 256 1.040 22.750 65.725 57.068 -99.200 -91.000 TRP6 256 1.020 22.481 68.042 56.711 -99.200 -91.000 TYR 271 0.840 19.119 40.990 52.794 -99.200 -91.000 PHE 273 1.000 14.382 41.255 56.419 -99.200 -91.000 HIS 274 0.900 11.125 42.768 46.658 -99.200 -91.000 PHE 276 1.000 16.219 44.623 43.690 -99.200 -91.000 TRP 282 1.040 19.218 46.203 51.013 -99.200 -91.000 TRP6 282 1.020 21.002 46.905 49.650 -99.200 -91.000 TYR 283 0.840 16.933 43.820 59.759 -99.200 -91.000 TYR 287 0.840 23.997 42.976 52.130 -99.200 -91.000 TYR 303 0.840 11.726 79.798 49.358 -99.200 -91.000 PHE 304 1.000 8.857 81.954 41.853 -99.200 -91.000 PHE 312 1.000 16.184 69.103 44.407 -99.200 -91.000 TYR 323 0.840 17.562 55.171 36.243 -99.200 -91.000 PHE 334 1.000 4.915 59.732 33.696 -99.200 -91.000 TYR 336 0.840 10.088 62.738 42.000 -99.200 -91.000 HIS 340 0.900 11.148 67.957 37.911 -99.200 -91.000 TYR 342 0.840 0.589 71.618 35.832 -99.200 -91.000 TYR 348 0.840 12.531 70.551 34.367 -99.200 -91.000 PHE 360 1.000 23.621 73.118 28.656 -99.200 -91.000 HIS 361 0.900 27.259 70.923 23.345 -99.200 -91.000 TYR 368 0.840 4.323 77.788 26.561 -99.200 -91.000 TYR 372 0.840 21.361 74.799 24.536 -99.200 -91.000 TYR 373 0.840 18.475 75.145 20.754 -99.200 -91.000 TYR 379 0.840 19.303 65.864 10.897 -99.200 -91.000 TYR 387 0.840 22.909 67.279 18.953 -99.200 -91.000 PHE 398 1.000 18.617 43.732 36.582 -99.200 -91.000 HIS 402 0.900 22.622 37.947 37.046 -99.200 -91.000 PHE 407 1.000 13.030 34.934 34.420 -99.200 -91.000 TRP 410 1.040 -0.436 38.525 34.491 -99.200 -91.000 TRP6 410 1.020 -0.674 36.968 36.242 -99.200 -91.000 TRP 412 1.040 4.330 39.459 37.193 -99.200 -91.000 TRP6 412 1.020 4.443 37.095 37.286 -99.200 -91.000 TYR 414 0.840 6.068 44.608 45.890 -99.200 -91.000 TYR 421 0.840 2.071 42.715 54.017 -99.200 -91.000 TYR 422 0.840 1.928 42.391 59.644 -99.200 -91.000 TYR 428 0.840 12.071 52.398 64.008 -99.200 -91.000 TYR 429 0.840 6.882 48.546 69.988 -99.200 -91.000 HIS 441 0.900 3.396 52.104 73.383 -99.200 -91.000 HIS 450 0.900 -8.715 63.338 66.240 -99.200 -91.000 HIS 453 0.900 -16.324 54.732 58.954 -99.200 -91.000 HIS 463 0.900 -2.897 45.444 59.379 -99.200 -91.000 PHE 464 1.000 -0.359 50.203 65.190 -99.200 -91.000 TYR 471 0.840 3.749 49.519 67.035 -99.200 -91.000 HIS 482 0.900 -4.724 60.827 73.697 -99.200 -91.000