============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. PHE 1 1.000 14.496 -10.157 -12.673 -99.200 -91.000 PHE 6 1.000 10.823 -7.795 -9.464 -99.200 -91.000 TRP 13 1.040 1.440 -7.606 -2.979 -99.200 -91.000 TRP6 13 1.020 3.010 -6.426 -1.665 -99.200 -91.000 PHE 14 1.000 3.801 0.168 -2.369 -99.200 -91.000 TRP 23 1.040 6.032 6.581 6.862 -99.200 -91.000 TRP6 23 1.020 5.833 5.899 9.122 -99.200 -91.000 TYR 30 0.840 10.406 18.470 8.564 -99.200 -91.000 TRP 33 1.040 16.281 13.681 6.266 -99.200 -91.000 TRP6 33 1.020 17.261 15.830 6.091 -99.200 -91.000 TYR 50 0.840 8.954 7.526 20.108 -99.200 -91.000 PHE 51 1.000 5.821 11.185 10.323 -99.200 -91.000 PHE 54 1.000 10.967 15.224 14.992 -99.200 -91.000 PHE 58 1.000 10.300 19.760 17.009 -99.200 -91.000 TRP 76 1.040 15.279 10.030 18.193 -99.200 -91.000 TRP6 76 1.020 14.544 10.632 16.029 -99.200 -91.000 TYR 81 0.840 21.025 1.994 17.253 -99.200 -91.000 TYR 82 0.840 17.864 7.987 22.763 -99.200 -91.000 HIS 89 0.900 18.221 20.578 16.340 -99.200 -91.000 TYR 99 0.840 22.466 22.667 0.487 -99.200 -91.000 PHE 110 1.000 18.862 13.722 1.571 -99.200 -91.000 TYR 119 0.840 16.352 2.913 3.789 -99.200 -91.000 TYR 129 0.840 13.518 16.720 -3.815 -99.200 -91.000 PHE 148 1.000 17.701 -10.936 -8.830 -99.200 -91.000 PHE 163 1.000 21.564 -8.236 -1.386 -99.200 -91.000 TYR 173 0.840 16.739 2.658 -13.752 -99.200 -91.000 PHE 179 1.000 11.712 -1.700 -8.411 -99.200 -91.000 TYR 206 0.840 9.030 -11.827 -12.112 -99.200 -91.000 PHE 210 1.000 7.916 -21.191 -4.240 -99.200 -91.000 TRP 259 1.040 19.090 16.554 30.513 -99.200 -91.000 TRP6 259 1.020 20.285 18.082 31.852 -99.200 -91.000 PHE 261 1.000 17.062 9.730 38.123 -99.200 -91.000 TYR 283 0.840 31.244 25.644 44.258 -99.200 -91.000 PHE 296 1.000 16.599 -1.529 36.429 -99.200 -91.000 HIS 298 0.900 18.051 -0.157 29.227 -99.200 -91.000 PHE 300 1.000 22.739 0.448 26.822 -99.200 -91.000 HIS 302 0.900 27.004 -0.611 22.325 -99.200 -91.000 TRP 305 1.040 24.934 0.347 31.150 -99.200 -91.000 TRP6 305 1.020 24.090 2.553 31.120 -99.200 -91.000 PHE 310 1.000 23.968 1.584 45.811 -99.200 -91.000 HIS 316 0.900 20.602 22.202 47.492 -99.200 -91.000 TYR 324 0.840 26.854 16.335 38.710 -99.200 -91.000 TYR 335 0.840 15.378 18.651 33.071 -99.200 -91.000 PHE 337 1.000 15.488 12.109 33.351 -99.200 -91.000 HIS 341 0.900 20.257 6.818 34.313 -99.200 -91.000 TRP 345 1.040 10.890 9.225 38.907 -99.200 -91.000 TRP6 345 1.020 11.832 10.511 40.643 -99.200 -91.000 TYR 348 0.840 13.231 7.504 44.608 -99.200 -91.000 TRP 351 1.040 11.937 1.581 48.523 -99.200 -91.000 TRP6 351 1.020 12.707 3.717 49.163 -99.200 -91.000