============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 90 rings ring int. center anis. iso. PHE 7 1.000 -63.098 -14.587 -39.228 -99.200 -91.000 TRP 12 1.040 -69.622 -13.961 -37.697 -99.200 -91.000 TRP6 12 1.020 -67.862 -12.800 -36.613 -99.200 -91.000 PHE 16 1.000 -68.925 -21.520 -32.113 -99.200 -91.000 TYR 30 0.840 -51.898 -23.663 -20.622 -99.200 -91.000 TRP 32 1.040 -56.742 -26.341 -23.898 -99.200 -91.000 TRP6 32 1.020 -57.195 -27.424 -25.954 -99.200 -91.000 HIS 36 0.900 -62.438 -29.032 -34.568 -99.200 -91.000 HIS 56 0.900 -36.362 -21.471 -50.129 -99.200 -91.000 PHE 57 1.000 -42.422 -21.678 -45.299 -99.200 -91.000 TYR 65 0.840 -36.145 -22.232 -32.974 -99.200 -91.000 TRP 81 1.040 -45.420 -10.726 -41.411 -99.200 -91.000 TRP6 81 1.020 -47.416 -11.879 -41.970 -99.200 -91.000 PHE 91 1.000 -53.940 -6.123 -46.776 -99.200 -91.000 TYR 98 0.840 -53.855 -9.506 -35.710 -99.200 -91.000 TYR 102 0.840 -61.423 -14.232 -34.877 -99.200 -91.000 PHE 105 1.000 -65.440 -15.957 -31.714 -99.200 -91.000 PHE 106 1.000 -59.196 -15.828 -30.626 -99.200 -91.000 TYR 108 0.840 -68.680 -13.616 -24.555 -99.200 -91.000 TYR 127 0.840 -43.060 -26.665 -35.976 -99.200 -91.000 HIS 132 0.900 -36.798 -30.284 -32.208 -99.200 -91.000 HIS 136 0.900 -42.890 -22.357 -26.504 -99.200 -91.000 PHE 147 1.000 -53.531 -15.683 -34.229 -99.200 -91.000 TYR 150 0.840 -52.274 -25.943 -35.642 -99.200 -91.000 TRP 158 1.040 -50.796 -33.730 -38.656 -99.200 -91.000 TRP6 158 1.020 -49.163 -33.189 -40.277 -99.200 -91.000 HIS 161 0.900 -49.443 -42.566 -38.351 -99.200 -91.000 TYR 162 0.840 -49.754 -38.270 -40.997 -99.200 -91.000 PHE 169 1.000 -45.310 -29.953 -21.595 -99.200 -91.000 HIS 178 0.900 -47.310 -31.650 -12.682 -99.200 -91.000 PHE 189 1.000 -57.227 -25.899 -45.291 -99.200 -91.000 PHE 194 1.000 -59.219 -20.119 -29.230 -99.200 -91.000 PHE 195 1.000 -51.409 -20.976 -25.621 -99.200 -91.000 PHE 201 1.000 -50.020 -20.786 -12.874 -99.200 -91.000 PHE 203 1.000 -43.981 -22.968 -18.199 -99.200 -91.000 HIS 204 0.900 -47.103 -22.792 -25.664 -99.200 -91.000 HIS 213 0.900 -43.123 -30.345 -46.532 -99.200 -91.000 TRP 220 1.040 -48.087 -14.847 -29.408 -99.200 -91.000 TRP6 220 1.020 -46.309 -15.404 -30.861 -99.200 -91.000 TYR 221 0.840 -55.972 -11.871 -32.055 -99.200 -91.000 HIS 222 0.900 -48.416 -8.226 -29.361 -99.200 -91.000 TYR 231 0.840 -53.173 3.729 -24.460 -99.200 -91.000 TRP 239 1.040 -48.019 -8.500 -19.967 -99.200 -91.000 TRP6 239 1.020 -49.535 -9.988 -18.931 -99.200 -91.000 PHE 251 1.000 -39.615 -24.920 -6.456 -99.200 -91.000 PHE 253 1.000 -34.668 -31.725 -7.174 -99.200 -91.000 PHE 263 1.000 -8.859 -33.289 5.202 -99.200 -91.000 HIS 264 0.900 -5.537 -41.771 -0.180 -99.200 -91.000 HIS 268 0.900 -2.015 -41.152 -3.408 -99.200 -91.000 PHE 269 1.000 -6.280 -36.322 -6.811 -99.200 -91.000 PHE 282 1.000 0.964 -45.714 -16.125 -99.200 -91.000 TYR 284 0.840 -8.323 -48.943 -10.188 -99.200 -91.000 TYR 288 0.840 -13.993 -50.123 -15.824 -99.200 -91.000 HIS 293 0.900 -7.054 -43.615 -25.450 -99.200 -91.000 PHE 306 1.000 -6.735 -29.822 -20.138 -99.200 -91.000 PHE 317 1.000 -11.219 -42.710 -21.273 -99.200 -91.000 TYR 341 0.840 -40.191 -43.101 -24.614 -99.200 -91.000 HIS 342 0.900 -46.280 -39.531 -16.998 -99.200 -91.000 TRP 350 1.040 -32.512 -45.796 -14.959 -99.200 -91.000 TRP6 350 1.020 -30.798 -44.737 -16.203 -99.200 -91.000 HIS 357 0.900 -39.234 -23.919 -17.117 -99.200 -91.000 TYR 361 0.840 -30.512 -34.867 -17.751 -99.200 -91.000 TYR 363 0.840 -30.978 -37.213 -12.367 -99.200 -91.000 TYR 369 0.840 -37.893 -43.817 -7.094 -99.200 -91.000 PHE 372 1.000 -37.813 -34.667 -6.971 -99.200 -91.000 PHE 390 1.000 -22.399 -43.245 -8.453 -99.200 -91.000 PHE 392 1.000 -24.990 -48.283 1.677 -99.200 -91.000 PHE 412 1.000 -32.956 -53.126 -12.210 -99.200 -91.000 PHE 424 1.000 -11.166 -46.534 -14.386 -99.200 -91.000 HIS 425 0.900 -14.308 -42.634 -15.829 -99.200 -91.000 PHE 430 1.000 -10.677 -40.953 -14.704 -99.200 -91.000 TYR 433 0.840 -5.314 -41.430 -17.720 -99.200 -91.000 PHE 452 1.000 -29.183 -36.466 -22.457 -99.200 -91.000 PHE 458 1.000 -35.542 -30.491 -23.274 -99.200 -91.000 PHE 466 1.000 -16.785 -20.341 -12.137 -99.200 -91.000 TRP 493 1.040 -26.840 -41.271 -33.023 -99.200 -91.000 TRP6 493 1.020 -28.507 -40.431 -31.573 -99.200 -91.000 TYR 501 0.840 -26.545 -30.876 -32.064 -99.200 -91.000 TYR 504 0.840 -18.677 -28.739 -23.620 -99.200 -91.000 TRP 518 1.040 -19.024 -48.266 -28.078 -99.200 -91.000 TRP6 518 1.020 -20.717 -48.560 -26.458 -99.200 -91.000 PHE 521 1.000 -13.234 -38.496 -20.431 -99.200 -91.000 PHE 533 1.000 -27.413 -27.041 -27.415 -99.200 -91.000 TYR 536 0.840 -36.617 -33.713 -29.404 -99.200 -91.000 TRP 539 1.040 -40.979 -39.070 -30.823 -99.200 -91.000 TRP6 539 1.020 -41.447 -40.871 -29.364 -99.200 -91.000 TRP 546 1.040 -28.068 -45.782 -23.465 -99.200 -91.000 TRP6 546 1.020 -28.850 -46.672 -21.415 -99.200 -91.000 TRP 552 1.040 -13.555 -34.589 -11.672 -99.200 -91.000 TRP6 552 1.020 -13.645 -35.111 -13.980 -99.200 -91.000