============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. PHE 4 1.000 13.396 -15.962 45.704 -99.200 -91.000 TRP 10 1.040 0.556 -3.168 54.796 -99.200 -91.000 TRP6 10 1.020 0.345 -4.166 56.936 -99.200 -91.000 TYR 17 0.840 6.416 -14.788 49.779 -99.200 -91.000 PHE 53 1.000 20.159 -6.477 24.758 -99.200 -91.000 TYR 57 0.840 16.528 -10.198 20.273 -99.200 -91.000 TYR 58 0.840 19.148 -14.845 20.008 -99.200 -91.000 HIS 69 0.900 21.113 -17.522 23.584 -99.200 -91.000 TYR 86 0.840 27.455 -5.592 22.144 -99.200 -91.000 HIS 87 0.900 28.768 -0.939 16.308 -99.200 -91.000 PHE 95 1.000 14.511 -7.671 25.069 -99.200 -91.000 TRP 101 1.040 8.229 3.202 29.814 -99.200 -91.000 TRP6 101 1.020 6.695 3.333 27.996 -99.200 -91.000 TRP 113 1.040 5.835 -3.364 29.494 -99.200 -91.000 TRP6 113 1.020 7.185 -4.755 28.115 -99.200 -91.000 PHE 119 1.000 10.057 7.493 15.428 -99.200 -91.000 PHE 131 1.000 16.074 21.857 14.738 -99.200 -91.000 TYR 133 0.840 17.504 10.703 12.544 -99.200 -91.000 HIS 137 0.900 10.936 11.516 20.071 -99.200 -91.000 TYR 140 0.840 5.045 8.174 15.580 -99.200 -91.000 PHE 154 1.000 19.733 11.693 18.034 -99.200 -91.000 PHE 164 1.000 26.347 11.486 17.578 -99.200 -91.000 TRP 167 1.040 25.566 20.438 25.741 -99.200 -91.000 TRP6 167 1.020 26.901 22.253 26.414 -99.200 -91.000 TYR 174 0.840 6.761 26.868 29.082 -99.200 -91.000 TYR 177 0.840 13.892 35.015 29.973 -99.200 -91.000 HIS 200 0.900 27.163 27.763 23.740 -99.200 -91.000 TRP 202 1.040 17.073 32.083 22.272 -99.200 -91.000 TRP6 202 1.020 16.038 32.193 24.401 -99.200 -91.000 PHE 209 1.000 3.854 30.272 31.737 -99.200 -91.000 PHE 226 1.000 20.803 22.880 15.321 -99.200 -91.000 HIS 240 0.900 -11.570 25.769 38.393 -99.200 -91.000 TRP 245 1.040 -11.315 33.740 39.893 -99.200 -91.000 TRP6 245 1.020 -9.466 32.364 40.453 -99.200 -91.000 PHE 246 1.000 -6.264 28.467 37.170 -99.200 -91.000 TRP 253 1.040 3.998 22.175 31.494 -99.200 -91.000 TRP6 253 1.020 5.289 23.639 32.832 -99.200 -91.000 TYR 254 0.840 6.663 21.506 28.406 -99.200 -91.000 PHE 271 1.000 22.599 2.781 22.178 -99.200 -91.000 PHE 276 1.000 12.764 8.936 28.625 -99.200 -91.000 TRP 279 1.040 -0.228 9.584 28.372 -99.200 -91.000 TRP6 279 1.020 -0.111 7.824 26.772 -99.200 -91.000 TYR 280 0.840 3.862 16.969 31.197 -99.200 -91.000 HIS 294 0.900 11.828 23.290 44.415 -99.200 -91.000 TYR 296 0.840 6.578 28.640 35.624 -99.200 -91.000 TRP 317 1.040 -2.848 29.187 53.102 -99.200 -91.000 TRP6 317 1.020 -1.229 29.657 51.424 -99.200 -91.000 HIS 331 0.900 -12.274 22.775 31.745 -99.200 -91.000 PHE 333 1.000 -2.137 19.418 29.166 -99.200 -91.000 HIS 343 0.900 -4.360 12.971 41.470 -99.200 -91.000 HIS 344 0.900 -7.807 10.379 42.358 -99.200 -91.000 PHE 350 1.000 3.559 1.056 39.183 -99.200 -91.000 HIS 353 0.900 3.835 -2.500 34.566 -99.200 -91.000 TRP 368 1.040 5.108 3.636 48.774 -99.200 -91.000 TRP6 368 1.020 4.856 5.698 49.924 -99.200 -91.000 TRP 370 1.040 11.464 9.573 42.775 -99.200 -91.000 TRP6 370 1.020 12.112 10.910 40.932 -99.200 -91.000 PHE 383 1.000 -0.045 6.503 51.996 -99.200 -91.000 HIS 384 0.900 -3.807 2.826 51.323 -99.200 -91.000 TYR 390 0.840 13.916 -5.509 41.770 -99.200 -91.000 PHE 396 1.000 15.077 4.911 29.221 -99.200 -91.000 TYR 398 0.840 20.885 13.443 36.579 -99.200 -91.000 TRP 403 1.040 26.379 23.136 32.194 -99.200 -91.000 TRP6 403 1.020 24.290 22.260 31.508 -99.200 -91.000