============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 68 rings ring int. center anis. iso. TYR 4 0.840 52.329 -6.897 -6.416 -99.200 -91.000 TRP 6 1.040 57.705 -9.750 -7.675 -99.200 -91.000 TRP6 6 1.020 55.509 -10.380 -8.247 -99.200 -91.000 HIS 33 0.900 48.020 -1.064 -42.551 -99.200 -91.000 HIS 34 0.900 47.833 -9.504 -41.205 -99.200 -91.000 TYR 38 0.840 50.673 -5.462 -28.710 -99.200 -91.000 PHE 54 1.000 55.309 1.349 -6.904 -99.200 -91.000 HIS 63 0.900 44.559 20.504 4.448 -99.200 -91.000 TYR 64 0.840 44.250 9.983 4.573 -99.200 -91.000 HIS 95 0.900 31.755 -18.000 -20.966 -99.200 -91.000 PHE 101 1.000 39.503 -25.531 -3.063 -99.200 -91.000 TYR 103 0.840 32.859 -24.581 -6.875 -99.200 -91.000 HIS 111 0.900 20.996 -20.809 -7.754 -99.200 -91.000 HIS 118 0.900 34.962 -24.344 -2.118 -99.200 -91.000 TRP 123 1.040 28.878 -16.962 5.489 -99.200 -91.000 TRP6 123 1.020 29.224 -14.782 4.668 -99.200 -91.000 PHE 145 1.000 46.723 -2.879 -24.868 -99.200 -91.000 PHE 160 1.000 42.001 -15.288 -10.793 -99.200 -91.000 TYR 174 0.840 25.965 -6.500 -6.069 -99.200 -91.000 TYR 189 0.840 30.839 5.835 -7.383 -99.200 -91.000 PHE 191 1.000 33.292 3.683 -11.890 -99.200 -91.000 TYR 193 0.840 27.430 11.845 -12.482 -99.200 -91.000 PHE 201 1.000 30.546 16.167 -12.237 -99.200 -91.000 TRP 206 1.040 35.694 24.463 -19.311 -99.200 -91.000 TRP6 206 1.020 37.835 23.873 -18.552 -99.200 -91.000 PHE 215 1.000 44.536 18.801 -11.460 -99.200 -91.000 TYR 217 0.840 48.317 12.756 -9.416 -99.200 -91.000 PHE 222 1.000 44.770 4.518 -6.871 -99.200 -91.000 TYR 238 0.840 34.691 -1.477 2.530 -99.200 -91.000 TYR 259 0.840 38.484 -7.547 0.194 -99.200 -91.000 TYR 274 0.840 52.089 -12.261 1.705 -99.200 -91.000 TYR 294 0.840 35.766 12.108 -2.238 -99.200 -91.000 PHE 337 1.000 46.011 16.884 -6.929 -99.200 -91.000 TYR 344 0.840 47.752 13.104 1.252 -99.200 -91.000 TYR 356 0.840 45.082 27.456 -17.967 -99.200 -91.000 HIS 372 0.900 28.142 22.095 -34.759 -99.200 -91.000 TYR 380 0.840 29.293 21.313 -25.228 -99.200 -91.000 TYR 381 0.840 31.092 13.764 -29.734 -99.200 -91.000 TRP 395 1.040 41.835 -11.368 -30.671 -99.200 -91.000 TRP6 395 1.020 44.183 -11.501 -30.892 -99.200 -91.000 HIS 400 0.900 32.189 -16.936 -28.830 -99.200 -91.000 TRP 406 1.040 31.631 -6.582 -30.946 -99.200 -91.000 TRP6 406 1.020 29.384 -6.083 -31.492 -99.200 -91.000 PHE 413 1.000 33.938 5.831 -25.805 -99.200 -91.000 TRP 418 1.040 35.409 6.963 -32.479 -99.200 -91.000 TRP6 418 1.020 35.169 5.151 -30.992 -99.200 -91.000 HIS 426 0.900 33.504 -5.426 -38.887 -99.200 -91.000 PHE 427 1.000 31.929 -5.667 -34.401 -99.200 -91.000 PHE 428 1.000 23.245 -3.432 -35.852 -99.200 -91.000 TYR 446 0.840 30.207 3.704 -15.976 -99.200 -91.000 TYR 450 0.840 25.192 -4.494 -17.308 -99.200 -91.000 HIS 465 0.900 25.648 7.820 -25.566 -99.200 -91.000 PHE 470 1.000 19.536 6.961 -32.181 -99.200 -91.000 HIS 473 0.900 25.089 18.432 -39.215 -99.200 -91.000 TYR 475 0.8