============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 80 rings ring int. center anis. iso. TYR 9 0.840 19.263 14.621 25.216 -99.200 -91.000 TYR 21 0.840 7.504 2.306 15.495 -99.200 -91.000 HIS 22 0.900 9.105 1.615 9.003 -99.200 -91.000 TRP 44 1.040 -2.798 13.967 17.122 -99.200 -91.000 TRP6 44 1.020 -2.039 15.902 18.255 -99.200 -91.000 PHE 46 1.000 -4.104 11.402 13.232 -99.200 -91.000 PHE 57 1.000 14.119 17.963 10.165 -99.200 -91.000 TYR 79 0.840 26.902 11.987 18.416 -99.200 -91.000 TYR 89 0.840 13.427 8.844 4.943 -99.200 -91.000 HIS 90 0.900 12.215 15.123 7.778 -99.200 -91.000 PHE 91 1.000 15.728 19.748 2.135 -99.200 -91.000 TYR 94 0.840 8.473 12.018 4.987 -99.200 -91.000 TYR 102 0.840 4.067 16.574 2.484 -99.200 -91.000 TRP 103 1.040 8.155 22.181 8.115 -99.200 -91.000 TRP6 103 1.020 10.477 22.586 8.447 -99.200 -91.000 HIS 106 0.900 -2.749 23.409 12.175 -99.200 -91.000 PHE 108 1.000 1.639 13.843 13.209 -99.200 -91.000 HIS 126 0.900 4.906 25.616 5.898 -99.200 -91.000 TYR 132 0.840 12.994 32.601 15.145 -99.200 -91.000 TYR 134 0.840 21.686 24.119 12.568 -99.200 -91.000 TYR 135 0.840 15.008 28.089 7.455 -99.200 -91.000 PHE 139 1.000 19.981 27.892 2.386 -99.200 -91.000 PHE 149 1.000 10.285 25.682 4.264 -99.200 -91.000 PHE 153 1.000 7.523 30.236 5.937 -99.200 -91.000 TRP 154 1.040 9.341 34.760 2.671 -99.200 -91.000 TRP6 154 1.020 8.965 37.077 2.985 -99.200 -91.000 HIS 157 0.900 2.689 30.323 5.511 -99.200 -91.000 TYR 159 0.840 -3.676 34.553 2.903 -99.200 -91.000 TRP 161 1.040 3.852 38.167 -2.813 -99.200 -91.000 TRP6 161 1.020 6.065 37.841 -2.020 -99.200 -91.000 HIS 169 0.900 -3.942 28.928 9.488 -99.200 -91.000 TYR 172 0.840 1.662 21.337 2.877 -99.200 -91.000 TRP 180 1.040 12.726 36.766 -3.578 -99.200 -91.000 TRP6 180 1.020 11.697 36.439 -1.467 -99.200 -91.000 PHE 184 1.000 5.481 47.296 0.400 -99.200 -91.000 PHE 190 1.000 -2.168 48.805 14.107 -99.200 -91.000 PHE 191 1.000 -1.960 46.899 5.443 -99.200 -91.000 PHE 198 1.000 -2.635 36.291 14.587 -99.200 -91.000 TYR 207 0.840 16.252 32.102 11.289 -99.200 -91.000 TYR 213 0.840 21.947 39.202 1.666 -99.200 -91.000 HIS 215 0.900 23.356 29.447 4.231 -99.200 -91.000 TRP 224 1.040 9.970 41.464 -1.590 -99.200 -91.000 TRP6 224 1.020 7.782 42.369 -1.422 -99.200 -91.000 TYR 232 0.840 5.268 42.176 12.057 -99.200 -91.000 TYR 245 0.840 1.220 38.732 18.093 -99.200 -91.000 PHE 247 1.000 2.213 43.861 8.551 -99.200 -91.000 HIS 263 0.900 -15.440 31.699 13.908 -99.200 -91.000 PHE 266 1.000 -18.889 37.366 13.522 -99.200 -91.000 PHE 274 1.000 -9.093 44.587 26.027 -99.200 -91.000 PHE 278 1.000 -9.350 50.072 27.977 -99.200 -91.000 TYR 297 0.840 8.442 44.649 23.096 -99.200 -91.000 TRP 321 1.040 13.845 49.860 12.317 -99.200 -91.000 TRP6 321 1.020 13.711 48.494 10.384 -99.200 -91.000 PHE 329 1.000 7.422 44.529 27.294 -99.200 -91.000 TYR 332 0.840 5.665 54.548 27.820 -99.200 -91.000 TYR 334 0.840 11.574 45.068 34.971 -99.200 -91.000 PHE 341 1.000 8.715 42.827 30.921 -99.200 -91.000 TYR 354 0.840 -10.299 46.550 31.749 -99.200 -91.000 TYR 361 0.840 -7.930 36.461 19.605 -99.200 -91.000 TYR 362 0.840 -6.916 40.231 22.992 -99.200 -91.000 TYR 372 0.840 3.392 39.809 31.294 -99.200 -91.000 PHE 378 1.000 9.914 38.931 28.130 -99.200 -91.000 TYR 382 0.840 14.589 44.021 28.053 -99.200 -91.000 TYR 386 0.840 24.364 47.195 29.392 -99.200 -91.000 TRP 395 1.040 23.146 46.307 34.576 -99.200 -91.000 TRP6 395 1.020 24.388 44.544 33.602 -99.200 -91.000 TYR 430 0.840 14.010 29.826 27.594 -99.200 -91.000 PHE 433 1.000 20.893 28.550 25.363 -99.200 -91.000 TYR 439 0.840 32.926 34.644 29.867 -99.200 -91.000 HIS 440 0.900 30.736 36.672 22.911 -99.200 -91.000 TYR 447 0.840 28.219 39.193 34.727 -99.200 -91.000 TYR 463 0.840 21.649 12.694 31.678 -99.200 -91.000 PHE 467 1.000 15.358 10.224 26.307 -99.200 -91.000 PHE 468 1.000 19.820 17.006 29.568 -99.200 -91.000 TYR 476 0.840 4.262 10.768 26.909 -99.200 -91.000 TYR 485 0.840 20.951 25.526 21.024 -99.200 -91.000 PHE 504 1.000 17.855 29.361 22.843 -99.200 -91.000 PHE 510 1.000 1.900 25.089 16.680 -99.200 -91.000 TYR 515 0.840 -4.456 12.935 22.142 -99.200 -91.000 PHE 532 1.000 6.743 16.574 24.297 -99.200 -91.000