============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 93 rings ring int. center anis. iso. PHE 3 1.000 -41.853 36.095 4.542 -99.200 -91.000 PHE 7 1.000 -43.286 41.333 6.376 -99.200 -91.000 TYR 8 0.840 -43.561 44.620 -1.304 -99.200 -91.000 TYR 15 0.840 -56.720 63.088 1.755 -99.200 -91.000 PHE 43 1.000 -50.289 65.211 17.168 -99.200 -91.000 PHE 45 1.000 -40.504 70.170 14.714 -99.200 -91.000 PHE 52 1.000 -33.608 63.908 8.978 -99.200 -91.000 HIS 54 0.900 -33.953 58.887 17.481 -99.200 -91.000 HIS 63 0.900 -17.136 42.278 3.192 -99.200 -91.000 HIS 70 0.900 -35.433 40.327 -2.730 -99.200 -91.000 PHE 73 1.000 -29.025 26.385 -5.878 -99.200 -91.000 TYR 76 0.840 -27.709 23.118 -12.913 -99.200 -91.000 TRP 79 1.040 -26.793 17.978 -6.190 -99.200 -91.000 TRP6 79 1.020 -25.005 17.144 -7.474 -99.200 -91.000 PHE 87 1.000 -28.867 24.490 -0.665 -99.200 -91.000 PHE 98 1.000 -31.268 40.983 -0.554 -99.200 -91.000 PHE 101 1.000 -23.118 40.359 -6.175 -99.200 -91.000 HIS 118 0.900 -14.771 44.235 -5.217 -99.200 -91.000 PHE 120 1.000 -20.772 35.983 -5.628 -99.200 -91.000 PHE 124 1.000 -27.896 28.860 -1.434 -99.200 -91.000 TYR 125 0.840 -34.479 34.614 2.260 -99.200 -91.000 PHE 131 1.000 -25.750 26.754 3.378 -99.200 -91.000 PHE 141 1.000 -10.161 37.689 4.970 -99.200 -91.000 PHE 142 1.000 -6.198 40.830 2.637 -99.200 -91.000 PHE 149 1.000 -12.260 40.756 9.923 -99.200 -91.000 HIS 154 0.900 -8.564 48.078 15.087 -99.200 -91.000 HIS 171 0.900 -3.618 53.019 5.143 -99.200 -91.000 TRP 175 1.040 1.084 48.604 1.057 -99.200 -91.000 TRP6 175 1.020 1.622 46.890 -0.453 -99.200 -91.000 PHE 177 1.000 -2.059 42.438 9.505 -99.200 -91.000 PHE 178 1.000 -1.666 44.460 3.064 -99.200 -91.000 HIS 186 0.900 -2.962 32.455 -2.921 -99.200 -91.000 TRP 190 1.040 -5.965 35.136 -5.701 -99.200 -91.000 TRP6 190 1.020 -7.690 34.253 -7.072 -99.200 -91.000 HIS 194 0.900 -9.306 37.709 -9.898 -99.200 -91.000 PHE 200 1.000 -21.175 44.998 -6.964 -99.200 -91.000 HIS 202 0.900 -19.394 41.839 -16.477 -99.200 -91.000 PHE 206 1.000 -13.369 31.974 -6.004 -99.200 -91.000 HIS 209 0.900 -13.564 30.233 6.248 -99.200 -91.000 PHE 211 1.000 -18.040 26.587 4.904 -99.200 -91.000 PHE 225 1.000 -20.362 25.186 0.204 -99.200 -91.000 HIS 226 0.900 -14.616 26.879 -6.532 -99.200 -91.000 TRP 227 1.040 -22.027 31.443 -4.905 -99.200 -91.000 TRP6 227 1.020 -24.094 30.475 -5.511 -99.200 -91.000 PHE 236 1.000 -13.837 49.231 -14.193 -99.200 -91.000 TRP 238 1.040 -4.641 52.919 -9.252 -99.200 -91.000 TRP6 238 1.020 -6.360 52.557 -7.650 -99.200 -91.000 PHE 251 1.000 -19.490 51.609 -14.279 -99.200 -91.000 PHE 256 1.000 -32.668 50.001 -10.139 -99.200 -91.000 PHE 264 1.000 -34.231 38.718 -15.006 -99.200 -91.000 TRP 267 1.040 -22.103 34.633 -10.152 -99.200 -91.000 TRP6 267 1.020 -23.684 36.420 -10.265 -99.200 -91.000 PHE 282 1.000 -5.448 17.351 -2.218 -99.200 -91.000 PHE 284 1.000 -3.380 22.985 -0.499 -99.200 -91.000 TYR 314 0.840 -29.115 50.099 -0.369 -99.200 -91.000 PHE 315 1.000 -32.652 51.434 7.131 -99.200 -91.000 PHE 323 1.000 -26.112 38.077 3.297 -99.200 -91.000 HIS 327 0.900 -28.343 33.425 9.670 -99.200 -91.000 PHE 334 1.000 -20.381 25.717 11.486 -99.200 -91.000 PHE 345 1.000 -18.045 36.323 19.988 -99.200 -91.000 TYR 347 0.840 -19.657 37.044 9.640 -99.200 -91.000 HIS 355 0.900 -32.961 44.597 15.002 -99.200 -91.000 PHE 360 1.000 -29.707 39.257 15.474 -99.200 -91.000 HIS 373 0.900 -43.701 26.153 15.374 -99.200 -91.000 PHE 384 1.000 -42.247 36.696 14.720 -99.200 -91.000 TYR 392 0.840 -41.169 24.702 31.652 -99.200 -91.000 PHE 413 1.000 -25.681 21.641 12.582 -99.200 -91.000 PHE 414 1.000 -26.421 14.798 11.153 -99.200 -91.000 PHE 433 1.000 -3.353 26.873 9.424 -99.200 -91.000 TRP 437 1.040 6.790 34.070 1.651 -99.200 -91.000 TRP6 437 1.020 7.139 32.944 3.699 -99.200 -91.000 PHE 443 1.000 -3.337 35.484 -8.622 -99.200 -91.000 TRP 444 1.040 5.029 36.346 -10.541 -99.200 -91.000 TRP6 444 1.020 4.666 38.654 -10.952 -99.200 -91.000 PHE 454 1.000 -3.095 45.327 -16.437 -99.200 -91.000 PHE 460 1.000 -1.699 54.729 -6.638 -99.200 -91.000 PHE 504 1.000 8.956 29.083 1.294 -99.200 -91.000 TYR 505 0.840 12.564 32.682 -5.778 -99.200 -91.000 HIS 506 0.900 5.590 27.160 -7.454 -99.200 -91.000 HIS 512 0.900 -8.241 29.802 -18.990 -99.200 -91.000 PHE 516 1.000 -7.327 42.581 -16.864 -99.200 -91.000 TYR 571 0.840 -19.957 65.304 -27.021 -99.200 -91.000 PHE 579 1.000 -20.283 56.467 -22.849 -99.200 -91.000 PHE 592 1.000 -14.707 63.592 -31.257 -99.200 -91.000 PHE 597 1.000 -7.667 67.574 -24.186 -99.200 -91.000 TYR 611 0.840 -18.451 70.390 -25.826 -99.200 -91.000 PHE 624 1.000 -5.299 53.787 -28.396 -99.200 -91.000 PHE 626 1.000 -9.115 55.442 -18.580 -99.200 -91.000 TYR 653 0.840 -12.620 46.574 -33.664 -99.200 -91.000 PHE 662 1.000 -18.529 50.588 -36.180 -99.200 -91.000 PHE 673 1.000 -14.057 44.837 -20.069 -99.200 -91.000 PHE 675 1.000 -9.138 45.275 -28.215 -99.200 -91.000 PHE 679 1.000 -3.318 48.987 -20.445 -99.200 -91.000