============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 3 0.900 -7.662 35.313 59.596 -99.200 -91.000 PHE 4 1.000 -9.537 38.642 52.546 -99.200 -91.000 TYR 20 0.840 -9.809 29.237 37.327 -99.200 -91.000 PHE 35 1.000 3.099 48.561 39.280 -99.200 -91.000 HIS 39 0.900 1.642 44.825 36.173 -99.200 -91.000 HIS 44 0.900 1.676 40.428 34.042 -99.200 -91.000 HIS 45 0.900 5.244 44.022 29.899 -99.200 -91.000 HIS 53 0.900 2.448 20.489 24.545 -99.200 -91.000 TYR 55 0.840 10.139 23.385 29.221 -99.200 -91.000 TYR 61 0.840 11.229 22.382 34.028 -99.200 -91.000 TRP 72 1.040 -2.050 27.436 29.422 -99.200 -91.000 TRP6 72 1.020 -2.496 29.332 30.803 -99.200 -91.000 TYR 73 0.840 -6.242 22.880 23.901 -99.200 -91.000 HIS 80 0.900 -15.110 38.139 27.688 -99.200 -91.000 HIS 81 0.900 -11.050 38.758 28.254 -99.200 -91.000 PHE 84 1.000 -2.777 26.532 22.272 -99.200 -91.000 PHE 92 1.000 15.889 27.723 13.134 -99.200 -91.000 PHE 100 1.000 15.785 25.085 23.196 -99.200 -91.000 HIS 111 0.900 8.786 12.912 29.043 -99.200 -91.000 TRP 127 1.040 7.029 25.986 8.843 -99.200 -91.000 TRP6 127 1.020 8.373 24.244 9.697 -99.200 -91.000 TYR 136 0.840 21.576 26.475 11.735 -99.200 -91.000 PHE 140 1.000 5.616 22.398 13.439 -99.200 -91.000 PHE 148 1.000 -3.227 35.198 21.283 -99.200 -91.000 TYR 156 0.840 -6.172 31.102 35.010 -99.200 -91.000 HIS 170 0.900 -3.293 50.671 40.420 -99.200 -91.000 PHE 176 1.000 5.836 39.381 52.711 -99.200 -91.000 TYR 192 0.840 -5.739 44.354 53.661 -99.200 -91.000 TRP 204 1.040 9.131 44.904 42.350 -99.200 -91.000 TRP6 204 1.020 8.146 44.850 40.213 -99.200 -91.000 TYR 221 0.840 19.818 38.263 34.095 -99.200 -91.000 PHE 227 1.000 4.726 42.729 19.105 -99.200 -91.000 PHE 228 1.000 11.850 43.858 14.474 -99.200 -91.000 TYR 235 0.840 8.631 35.951 7.552 -99.200 -91.000 PHE 241 1.000 7.427 32.003 10.204 -99.200 -91.000 PHE 244 1.000 10.895 32.448 15.666 -99.200 -91.000 TYR 253 0.840 18.610 35.841 18.581 -99.200 -91.000 TYR 254 0.840 11.690 35.073 23.335 -99.200 -91.000 PHE 256 1.000 5.657 34.715 20.750 -99.200 -91.000 PHE 259 1.000 -0.438 35.117 16.665 -99.200 -91.000 TYR 268 0.840 20.618 37.586 22.146 -99.200 -91.000 HIS 269 0.900 15.242 32.460 27.063 -99.200 -91.000 PHE 271 1.000 22.611 41.540 26.401 -99.200 -91.000 PHE 284 1.000 12.677 47.764 21.240 -99.200 -91.000 TYR 287 0.840 20.089 50.003 28.019 -99.200 -91.000 PHE 297 1.000 16.666 34.515 14.618 -99.200 -91.000 TYR 301 0.840 19.936 32.112 11.669 -99.200 -91.000 TYR 317 0.840 13.766 36.204 30.043 -99.200 -91.000 HIS 324 0.900 16.233 23.121 36.408 -99.200 -91.000 PHE 325 1.000 9.728 27.093 36.040 -99.200 -91.000 HIS 330 0.900 10.127 30.888 54.969 -99.200 -91.000 HIS 333 0.900 7.815 31.284 59.096 -99.200 -91.000 PHE 342 1.000 7.685 30.569 38.465 -99.200 -91.000 HIS 345 0.900 12.352 27.686 32.055 -99.200 -91.000 PHE 347 1.000 1.472 33.551 30.900 -99.200 -91.000 PHE 349 1.000 6.445 24.720 32.306 -99.200 -91.000 HIS 368 0.900 0.368 19.232 39.379 -99.200 -91.000 PHE 373 1.000 9.903 22.906 38.948 -99.200 -91.000