============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 87 rings ring int. center anis. iso. TRP 15 1.040 -17.978 27.948 -33.315 -99.200 -91.000 TRP6 15 1.020 -19.046 25.994 -34.125 -99.200 -91.000 TYR 20 0.840 -5.808 20.160 -32.724 -99.200 -91.000 PHE 25 1.000 -9.075 12.069 -31.756 -99.200 -91.000 PHE 49 1.000 3.708 32.344 -27.888 -99.200 -91.000 HIS 54 0.900 3.798 24.627 -35.141 -99.200 -91.000 PHE 55 1.000 -6.686 25.896 -34.476 -99.200 -91.000 PHE 56 1.000 -5.549 29.532 -38.094 -99.200 -91.000 TYR 58 0.840 -3.793 18.200 -35.960 -99.200 -91.000 TRP 66 1.040 -5.119 31.047 -41.487 -99.200 -91.000 TRP6 66 1.020 -5.192 32.757 -39.875 -99.200 -91.000 TYR 74 0.840 1.216 38.669 -42.712 -99.200 -91.000 PHE 80 1.000 5.664 44.794 -24.311 -99.200 -91.000 TRP 83 1.040 4.803 49.188 -21.205 -99.200 -91.000 TRP6 83 1.020 3.510 47.936 -19.687 -99.200 -91.000 TYR 89 0.840 9.869 52.976 -30.389 -99.200 -91.000 PHE 90 1.000 10.639 46.954 -24.413 -99.200 -91.000 TYR 91 0.840 9.168 47.597 -32.633 -99.200 -91.000 HIS 92 0.900 8.339 39.366 -26.342 -99.200 -91.000 PHE 94 1.000 5.432 36.465 -31.754 -99.200 -91.000 PHE 103 1.000 29.736 33.448 -23.674 -99.200 -91.000 TRP 108 1.040 28.922 37.611 -28.509 -99.200 -91.000 TRP6 108 1.020 31.215 37.821 -27.961 -99.200 -91.000 TRP 109 1.040 23.077 45.890 -27.460 -99.200 -91.000 TRP6 109 1.020 22.043 46.617 -25.461 -99.200 -91.000 PHE 116 1.000 18.137 42.580 -26.727 -99.200 -91.000 TYR 121 0.840 15.520 40.057 -30.921 -99.200 -91.000 HIS 124 0.900 14.023 47.998 -33.456 -99.200 -91.000 PHE 141 1.000 11.723 37.798 -42.155 -99.200 -91.000 PHE 149 1.000 14.144 35.320 -39.037 -99.200 -91.000 TYR 151 0.840 4.731 35.167 -40.265 -99.200 -91.000 TYR 153 0.840 -0.722 34.195 -38.957 -99.200 -91.000 HIS 154 0.900 -1.766 42.156 -35.120 -99.200 -91.000 PHE 155 1.000 -7.374 35.503 -34.908 -99.200 -91.000 TYR 163 0.840 -11.714 30.183 -42.145 -99.200 -91.000 TYR 167 0.840 -11.476 23.034 -40.634 -99.200 -91.000 HIS 175 0.900 -24.171 26.073 -34.724 -99.200 -91.000 HIS 182 0.900 -30.023 20.411 -14.259 -99.200 -91.000 TRP 190 1.040 -17.530 10.860 -13.293 -99.200 -91.000 TRP6 190 1.020 -16.115 10.030 -15.000 -99.200 -91.000 HIS 195 0.900 -31.364 17.905 -18.598 -99.200 -91.000 HIS 199 0.900 -32.608 22.922 -30.264 -99.200 -91.000 PHE 207 1.000 -21.422 16.041 -21.311 -99.200 -91.000 PHE 213 1.000 -13.434 36.336 -18.433 -99.200 -91.000 PHE 226 1.000 -10.390 31.545 -11.868 -99.200 -91.000 PHE 229 1.000 -3.062 33.150 -11.703 -99.200 -91.000 TYR 254 0.840 4.490 47.780 -34.758 -99.200 -91.000 TRP 264 1.040 -1.813 46.365 -20.282 -99.200 -91.000 TRP6 264 1.020 -2.190 45.438 -22.422 -99.200 -91.000 TRP 266 1.040 -6.490 45.672 -27.539 -99.200 -91.000 TRP6 266 1.020 -7.906 45.193 -25.699 -99.200 -91.000 PHE 271 1.000 -7.079 44.178 -46.136 -99.200 -91.000 TYR 278 0.840 -6.729 52.518 -19.417 -99.200 -91.000 TYR 280 0.840 -10.561 49.737 -16.247 -99.200 -91.000 PHE 284 1.000 -4.007 51.441 -7.821 -99.200 -91.000 HIS 309 0.900 -17.015 50.363 -19.942 -99.200 -91.000 TRP 321 1.040 -10.502 15.577 -17.879 -99.200 -91.000 TRP6 321 1.020 -9.281 14.623 -19.655 -99.200 -91.000 PHE 334 1.000 -8.111 36.948 -20.011 -99.200 -91.000 PHE 344 1.000 0.700 29.098 -25.132 -99.200 -91.000 PHE 345 1.000 -2.777 30.918 -21.079 -99.200 -91.000 HIS 348 0.900 0.385 23.239 -24.512 -99.200 -91.000 HIS 356 0.900 -2.183 14.704 -21.641 -99.200 -91.000 PHE 357 1.000 -10.728 12.153 -27.179 -99.200 -91.000 TRP 362 1.040 -14.165 8.201 -18.986 -99.200 -91.000 TRP6 362 1.020 -14.085 10.460 -19.715 -99.200 -91.000 TYR 370 0.840 -5.744 18.607 -20.384 -99.200 -91.000 HIS 376 0.900 4.104 22.414 -14.187 -99.200 -91.000 PHE 384 1.000 7.391 36.861 -20.555 -99.200 -91.000 HIS 388 0.900 5.752 41.353 -19.638 -99.200 -91.000 TYR 389 0.840 1.703 45.088 -14.913 -99.200 -91.000 TYR 399 0.840 -1.775 50.161 -12.709 -99.200 -91.000 TRP 400 1.040 1.991 53.080 -14.273 -99.200 -91.000 TRP6 400 1.020 2.512 50.971 -15.245 -99.200 -91.000 HIS 422 0.900 23.920 35.277 -14.132 -99.200 -91.000 TYR 430 0.840 6.835 28.033 -14.637 -99.200 -91.000 TYR 432 0.840 7.935 21.746 -14.542 -99.200 -91.000 TYR 433 0.840 5.054 24.915 -24.396 -99.200 -91.000 HIS 434 0.900 7.168 29.684 -19.633 -99.200 -91.000 PHE 436 1.000 5.242 34.324 -23.828 -99.200 -91.000 TYR 439 0.840 12.415 34.734 -28.706 -99.200 -91.000 TRP 441 1.040 10.847 33.910 -19.511 -99.200 -91.000 TRP6 441 1.020 10.128 34.218 -17.283 -99.200 -91.000 HIS 461 0.900 39.474 36.418 -19.291 -99.200 -91.000 PHE 471 1.000 25.914 42.911 -31.908 -99.200 -91.000 TYR 489 0.840 -4.265 47.899 -46.996 -99.200 -91.000 TYR 491 0.840 1.915 38.470 -48.881 -99.200 -91.000