============================================================================= 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. PHE 3 1.000 43.763 60.959 59.659 -99.200 -91.000 PHE 6 1.000 37.574 52.451 58.914 -99.200 -91.000 PHE 10 1.000 36.709 54.318 54.576 -99.200 -91.000 PHE 49 1.000 7.713 64.575 48.440 -99.200 -91.000 TYR 53 0.840 7.481 70.868 56.860 -99.200 -91.000 TYR 75 0.840 18.100 58.632 70.499 -99.200 -91.000 PHE 84 1.000 8.718 54.643 55.459 -99.200 -91.000 PHE 91 1.000 3.136 50.378 48.312 -99.200 -91.000 PHE 92 1.000 7.406 46.976 49.649 -99.200 -91.000 HIS 95 0.900 -0.113 48.327 45.940 -99.200 -91.000 TYR 96 0.840 4.642 44.628 44.469 -99.200 -91.000 TRP 98 1.040 6.496 40.045 47.271 -99.200 -91.000 TRP6 98 1.020 7.725 42.075 47.306 -99.200 -91.000 PHE 115 1.000 22.981 49.812 47.783 -99.200 -91.000 PHE 116 1.000 30.182 51.012 56.026 -99.200 -91.000 TYR 117 0.840 24.457 49.537 58.156 -99.200 -91.000 PHE 119 1.000 27.277 46.162 47.735 -99.200 -91.000 PHE 122 1.000 24.806 38.879 52.833 -99.200 -91.000 PHE 126 1.000 32.085 35.686 53.700 -99.200 -91.000 TYR 144 0.840 25.607 54.335 43.114 -99.200 -91.000 TYR 147 0.840 26.141 49.208 43.701 -99.200 -91.000 HIS 151 0.900 33.584 45.420 49.642 -99.200 -91.000 HIS 156 0.900 37.635 42.235 49.806 -99.200 -91.000 PHE 157 1.000 32.098 46.051 44.857 -99.200 -91.000 HIS 163 0.900 27.599 38.145 24.884 -99.200 -91.000 HIS 169 0.900 13.969 54.872 22.997 -99.200 -91.000 PHE 175 1.000 18.381 55.654 20.295 -99.200 -91.000 PHE 176 1.000 25.209 51.470 23.853 -99.200 -91.000 TYR 178 0.840 26.429 48.614 28.128 -99.200 -91.000 PHE 182 1.000 22.100 35.273 32.260 -99.200 -91.000 HIS 218 0.900 20.363 32.207 33.366 -99.200 -91.000 TYR 226 0.840 27.354 28.570 41.728 -99.200 -91.000 TYR 236 0.840 18.251 56.388 39.894 -99.200 -91.000 PHE 239 1.000 8.293 53.585 47.468 -99.200 -91.000 TYR 244 0.840 11.596 56.188 31.020 -99.200 -91.000 HIS 248 0.900 5.735 42.198 35.170 -99.200 -91.000 TRP 251 1.040 11.678 39.515 49.396 -99.200 -91.000 TRP6 251 1.020 10.646 38.160 51.044 -99.200 -91.000 PHE 259 1.000 11.982 48.355 47.660 -99.200 -91.000 PHE 296 1.000 10.142 65.472 59.915 -99.200 -91.000 PHE 321 1.000 10.804 66.698 35.196 -99.200 -91.000 TYR 322 0.840 13.288 62.194 36.832 -99.200 -91.000 TYR 340 0.840 30.216 64.774 13.364 -99.200 -91.000 HIS 344 0.900 21.727 50.950 27.669 -99.200 -91.000 PHE 351 1.000 22.060 58.981 36.489 -99.200 -91.000 TRP 353 1.040 26.747 54.074 29.141 -99.200 -91.000 TRP6 353 1.020 28.272 54.703 30.842 -99.200 -91.000 TRP 355 1.040 30.670 53.079 22.421 -99.200 -91.000 TRP6 355 1.020 29.801 51.142 21.361 -99.200 -91.000 PHE 356 1.000 30.812 60.977 22.950 -99.200 -91.000 TYR 367 0.840 35.691 65.146 34.653 -99.200 -91.000 TYR 382 0.840 37.142 57.564 37.301 -99.200 -91.000 PHE 383 1.000 29.679 55.751 36.158 -99.200 -91.000 PHE 384 1.000 32.939 49.731 32.531 -99.200 -91.000 TYR 392 0.840 35.233 46.354 28.135 -99.200 -91.000 HIS 394 0.900 31.395 49.932 25.433 -99.200 -91.000 HIS 396 0.900 39.900 53.561 29.568 -99.200 -91.000 TYR 424 0.840 33.741 60.874 16.623 -99.200 -91.000