============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. TRP 2 1.040 -8.187 -1.611 34.852 -99.200 -91.000 TRP6 2 1.020 -10.462 -1.805 34.255 -99.200 -91.000 HIS 4 0.900 -4.135 4.374 43.095 -99.200 -91.000 PHE 11 1.000 -4.554 -13.995 48.094 -99.200 -91.000 PHE 13 1.000 -8.427 -19.989 47.666 -99.200 -91.000 HIS 20 0.900 -4.857 -21.040 58.503 -99.200 -91.000 TRP 21 1.040 -8.781 -23.512 55.682 -99.200 -91.000 TRP6 21 1.020 -9.521 -22.963 57.852 -99.200 -91.000 TRP 37 1.040 -18.409 -37.257 49.899 -99.200 -91.000 TRP6 37 1.020 -19.713 -37.215 51.867 -99.200 -91.000 TRP 38 1.040 -16.122 -36.998 41.705 -99.200 -91.000 TRP6 38 1.020 -15.912 -39.286 41.176 -99.200 -91.000 TRP 48 1.040 -8.027 -36.136 47.640 -99.200 -91.000 TRP6 48 1.020 -9.446 -36.529 45.796 -99.200 -91.000 PHE 50 1.000 -9.930 -28.091 54.012 -99.200 -91.000 TRP 86 1.040 -12.093 -28.035 36.291 -99.200 -91.000 TRP6 86 1.020 -12.382 -26.372 37.937 -99.200 -91.000 TRP 87 1.040 -13.016 -28.624 42.460 -99.200 -91.000 TRP6 87 1.020 -14.469 -29.716 40.964 -99.200 -91.000 PHE 100 1.000 -7.445 -20.877 37.075 -99.200 -91.000 TYR 114 0.840 -12.428 -17.463 18.911 -99.200 -91.000 TRP 158 1.040 -4.104 -36.815 23.637 -99.200 -91.000 TRP6 158 1.020 -5.059 -34.850 24.540 -99.200 -91.000 PHE 161 1.000 -3.270 -34.674 36.103 -99.200 -91.000 HIS 172 0.900 5.030 -26.434 42.997 -99.200 -91.000 HIS 173 0.900 10.250 -26.089 47.595 -99.200 -91.000 TYR 186 0.840 -12.981 -18.739 34.228 -99.200 -91.000 PHE 187 1.000 -10.874 -18.064 25.037 -99.200 -91.000 HIS 200 0.900 -11.610 -12.385 37.067 -99.200 -91.000 TYR 202 0.840 -1.688 -16.014 40.527 -99.200 -91.000 TRP 215 1.040 -20.600 -15.445 48.512 -99.200 -91.000 TRP6 215 1.020 -22.560 -15.720 47.239 -99.200 -91.000 TRP 225 1.040 -23.724 -30.794 44.535 -99.200 -91.000 TRP6 225 1.020 -25.775 -31.889 44.168 -99.200 -91.000 TRP 232 1.040 -20.966 -19.778 35.445 -99.200 -91.000 TRP6 232 1.020 -23.174 -20.439 35.974 -99.200 -91.000 TRP 244 1.040 -11.813 -26.385 49.259 -99.200 -91.000 TRP6 244 1.020 -10.769 -27.058 47.256 -99.200 -91.000 PHE 251 1.000 -21.743 -34.482 47.458 -99.200 -91.000 HIS 253 0.900 -23.913 -37.132 41.313 -99.200 -91.000 PHE 258 1.000 -28.283 -29.910 35.088 -99.200 -91.000 TYR 270 0.840 -24.177 -38.631 48.940 -99.200 -91.000 TYR 282 0.840 -32.346 -23.510 44.004 -99.200 -91.000 TYR 293 0.840 -36.328 -39.548 46.634 -99.200 -91.000 PHE 295 1.000 -34.647 -31.655 49.934 -99.200 -91.000 HIS 297 0.900 -29.711 -33.440 54.578 -99.200 -91.000 TRP 316 1.040 -36.223 -23.991 47.534 -99.200 -91.000 TRP6 316 1.020 -35.827 -26.017 46.407 -99.200 -91.000 TYR 328 0.840 -26.053 -8.429 38.179 -99.200 -91.000 TYR 349 0.840 -36.726 -5.053 44.134 -99.200 -91.000 TYR 357 0.840 -17.276 -5.739 43.135 -99.200 -91.000 PHE 390 1.000 -12.308 -7.884 32.733 -99.200 -91.000 TYR 393 0.840 -13.478 -7.989 27.656 -99.200 -91.000 PHE 408 1.000 -20.355 4.606 38.494 -99.200 -91.000 TRP 409 1.040 -17.284 -3.716 33.772 -99.200 -91.000 TRP6 409 1.020 -15.826 -4.022 31.936 -99.200 -91.000 TYR 422 0.840 -32.932 -5.274 49.382 -99.200 -91.000 PHE 423 1.000 -28.220 -2.087 42.385 -99.200 -91.000 PHE 425 1.000 -31.374 -8.710 34.043 -99.200 -91.000 TYR 438 0.840 -24.208 -23.766 29.728 -99.200 -91.000 HIS 452 0.900 -27.957 -27.826 6.995 -99.200 -91.000 PHE 475 1.000 -36.770 -14.197 14.169 -99.200 -91.000 PHE 482 1.000 -31.034 -28.200 2.123 -99.200 -91.000 HIS 485 0.900 -34.878 -31.025 2.680 -99.200 -91.000 HIS 497 0.900 -24.792 -27.874 10.571 -99.200 -91.000 TYR 505 0.840 -22.743 -23.269 25.727 -99.200 -91.000 TYR 507 0.840 -30.949 -27.321 21.023 -99.200 -91.000 PHE 513 1.000 -37.068 -23.348 8.599 -99.200 -91.000 TRP 535 1.040 -38.189 -11.183 24.139 -99.200 -91.000 TRP6 535 1.020 -38.088 -11.960 26.373 -99.200 -91.000