============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. PHE 6 1.000 -100.432 37.810 -19.426 -99.200 -91.000 PHE 15 1.000 -95.496 17.435 -28.155 -99.200 -91.000 HIS 19 0.900 -79.569 20.407 -48.596 -99.200 -91.000 TRP 20 1.040 -76.408 24.069 -49.872 -99.200 -91.000 TRP6 20 1.020 -75.159 25.346 -48.318 -99.200 -91.000 TRP 33 1.040 -58.237 14.306 -37.287 -99.200 -91.000 TRP6 33 1.020 -59.707 15.708 -36.068 -99.200 -91.000 TYR 36 0.840 -64.464 11.308 -38.589 -99.200 -91.000 TRP 43 1.040 -67.887 16.651 -39.076 -99.200 -91.000 TRP6 43 1.020 -68.974 18.326 -37.797 -99.200 -91.000 PHE 51 1.000 -85.763 21.229 -27.775 -99.200 -91.000 PHE 64 1.000 -96.503 26.772 -31.740 -99.200 -91.000 PHE 68 1.000 -81.074 21.970 -35.893 -99.200 -91.000 TRP 75 1.040 -83.386 12.714 -19.131 -99.200 -91.000 TRP6 75 1.020 -82.064 13.625 -17.386 -99.200 -91.000 HIS 78 0.900 -90.950 17.503 -20.080 -99.200 -91.000 HIS 80 0.900 -81.452 21.926 -13.795 -99.200 -91.000 PHE 81 1.000 -83.002 23.896 -17.802 -99.200 -91.000 PHE 84 1.000 -85.590 26.309 -11.893 -99.200 -91.000 PHE 97 1.000 -81.185 33.710 -19.565 -99.200 -91.000 TYR 100 0.840 -76.270 31.525 -17.549 -99.200 -91.000 PHE 104 1.000 -75.422 21.265 -11.685 -99.200 -91.000 TYR 105 0.840 -76.732 20.904 -16.345 -99.200 -91.000 TRP 123 1.040 -89.812 36.726 -24.925 -99.200 -91.000 TRP6 123 1.020 -90.521 38.950 -24.571 -99.200 -91.000 TYR 135 0.840 -93.686 44.058 -35.300 -99.200 -91.000 PHE 148 1.000 -84.916 38.354 -44.306 -99.200 -91.000 TYR 149 0.840 -76.302 37.731 -44.470 -99.200 -91.000 PHE 162 1.000 -82.639 36.211 -50.279 -99.200 -91.000 TRP 163 1.040 -78.429 42.820 -47.720 -99.200 -91.000 TRP6 163 1.020 -76.145 43.032 -47.123 -99.200 -91.000 PHE 171 1.000 -60.645 22.526 -51.100 -99.200 -91.000 HIS 177 0.900 -48.178 27.054 -48.162 -99.200 -91.000 PHE 186 1.000 -66.112 28.242 -53.059 -99.200 -91.000 HIS 190 0.900 -69.144 31.266 -55.615 -99.200 -91.000 PHE 198 1.000 -75.094 39.945 -54.674 -99.200 -91.000 TYR 204 0.840 -69.773 24.878 -38.821 -99.200 -91.000 TYR 210 0.840 -55.834 28.416 -44.413 -99.200 -91.000 TRP 225 1.040 -69.849 39.123 -42.940 -99.200 -91.000 TRP6 225 1.020 -71.830 40.370 -43.232 -99.200 -91.000 TRP 226 1.040 -62.589 37.667 -45.178 -99.200 -91.000 TRP6 226 1.020 -61.920 35.755 -46.387 -99.200 -91.000 PHE 238 1.000 -62.309 36.656 -34.708 -99.200 -91.000 HIS 245 0.900 -55.098 40.872 -43.712 -99.200 -91.000 PHE 250 1.000 -61.035 39.747 -40.368 -99.200 -91.000 HIS 255 0.900 -71.227 27.604 -34.085 -99.200 -91.000 TYR 257 0.840 -73.191 28.363 -26.723 -99.200 -91.000 TYR 260 0.840 -72.669 37.109 -17.117 -99.200 -91.000 PHE 262 1.000 -72.928 36.521 -28.310 -99.200 -91.000 TRP 279 1.040 -76.206 26.737 -30.389 -99.200 -91.000 TRP6 279 1.020 -77.447 24.744 -30.684 -99.200 -91.000 TYR 296 0.840 -68.775 49.395 -25.569 -99.200 -91.000 HIS 303 0.900 -77.825 30.132 -37.609 -99.200 -91.000 TYR 308 0.840 -88.764 30.760 -33.201 -99.200 -91.000 TYR 310 0.840 -87.498 36.002 -40.350 -99.200 -91.000 HIS 311 0.900 -92.032 38.279 -34.865 -99.200 -91.000 PHE 312 1.000 -82.337 40.999 -31.539 -99.200 -91.000 PHE 321 1.000 -76.614 43.621 -42.556 -99.200 -91.000 TYR 324 0.840 -84.873 32.168 -45.517 -99.200 -91.000 PHE 338 1.000 -87.722 26.839 -37.489 -99.200 -91.000 PHE 342 1.000 -93.479 25.950 -36.917 -99.200 -91.000 TYR 352 0.840 -89.527 43.100 -50.208 -99.200 -91.000 PHE 363 1.000 -91.024 34.613 -31.186 -99.200 -91.000 TYR 380 0.840 -88.026 8.297 -26.629 -99.200 -91.000 PHE 382 1.000 -88.454 12.514 -19.339 -99.200 -91.000