============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 72 rings ring int. center anis. iso. PHE 7 1.000 2.713 -1.883 -66.093 -99.200 -91.000 TYR 12 0.840 14.104 5.178 -62.426 -99.200 -91.000 PHE 15 1.000 11.952 13.160 -60.769 -99.200 -91.000 HIS 31 0.900 11.744 27.776 -42.850 -99.200 -91.000 TYR 46 0.840 20.933 13.614 -49.077 -99.200 -91.000 HIS 53 0.900 15.564 25.953 -52.000 -99.200 -91.000 TYR 71 0.840 12.469 -5.751 -31.767 -99.200 -91.000 TRP 78 1.040 17.652 -11.219 -32.121 -99.200 -91.000 TRP6 78 1.020 15.496 -10.409 -32.654 -99.200 -91.000 TYR 79 0.840 19.000 -7.175 -39.559 -99.200 -91.000 HIS 91 0.900 12.207 -0.851 -57.599 -99.200 -91.000 TYR 97 0.840 19.206 9.384 -52.596 -99.200 -91.000 PHE 101 1.000 22.678 8.487 -47.854 -99.200 -91.000 PHE 108 1.000 14.165 -11.300 -49.450 -99.200 -91.000 TRP 116 1.040 9.443 -28.005 -46.696 -99.200 -91.000 TRP6 116 1.020 9.520 -30.239 -47.462 -99.200 -91.000 TYR 117 0.840 4.895 -24.315 -54.044 -99.200 -91.000 PHE 118 1.000 0.481 -28.711 -45.063 -99.200 -91.000 TYR 138 0.840 -3.951 -24.940 -57.000 -99.200 -91.000 TYR 153 0.840 -0.371 -12.148 -63.603 -99.200 -91.000 TYR 171 0.840 -8.063 2.207 -75.121 -99.200 -91.000 TYR 176 0.840 -6.988 -4.254 -70.037 -99.200 -91.000 TYR 179 0.840 -11.776 -5.393 -67.527 -99.200 -91.000 TYR 184 0.840 -6.741 -9.378 -68.064 -99.200 -91.000 TYR 209 0.840 -7.292 -13.606 -57.674 -99.200 -91.000 TYR 210 0.840 -10.378 -6.795 -52.124 -99.200 -91.000 PHE 213 1.000 -4.820 -7.366 -64.859 -99.200 -91.000 HIS 219 0.900 3.830 -8.047 -57.334 -99.200 -91.000 PHE 223 1.000 7.416 -9.368 -55.914 -99.200 -91.000 TYR 225 0.840 7.996 -10.085 -67.015 -99.200 -91.000 PHE 229 1.000 12.999 -8.867 -56.277 -99.200 -91.000 TYR 244 0.840 18.339 11.702 -37.875 -99.200 -91.000 HIS 252 0.900 13.238 20.687 -35.668 -99.200 -91.000 PHE 253 1.000 13.947 12.057 -35.318 -99.200 -91.000 TYR 271 0.840 6.654 21.764 -34.330 -99.200 -91.000 TYR 285 0.840 7.616 27.484 -52.259 -99.200 -91.000 PHE 300 1.000 -3.598 20.179 -45.060 -99.200 -91.000 HIS 310 0.900 -14.371 10.863 -53.035 -99.200 -91.000 HIS 316 0.900 -8.573 -0.991 -49.945 -99.200 -91.000 TYR 317 0.840 -2.821 3.666 -47.612 -99.200 -91.000 PHE 324 1.000 9.447 -9.805 -38.455 -99.200 -91.000 PHE 331 1.000 12.295 -24.611 -37.756 -99.200 -91.000 TRP 332 1.040 15.814 -21.836 -41.702 -99.200 -91.000 TRP6 332 1.020 15.361 -20.933 -39.563 -99.200 -91.000 HIS 338 0.900 21.310 -23.217 -46.278 -99.200 -91.000 PHE 350 1.000 2.658 -16.321 -49.920 -99.200 -91.000 TYR 352 0.840 8.798 -14.095 -47.924 -99.200 -91.000 TYR 353 0.840 11.975 -21.009 -44.698 -99.200 -91.000 HIS 356 0.900 19.668 -11.260 -42.508 -99.200 -91.000 PHE 358 1.000 20.840 -11.554 -37.451 -99.200 -91.000 TYR 368 0.840 4.916 -9.766 -46.282 -99.200 -91.000 PHE 376 1.000 -7.051 -16.418 -39.471 -99.200 -91.000 PHE 377 1.000 -1.921 -14.452 -38.727 -99.200 -91.000 PHE 382 1.000 4.254 -11.249 -29.471 -99.200 -91.000 PHE 390 1.000 5.975 -21.094 -31.787 -99.200 -91.000 HIS 397 0.900 10.176 -25.856 -42.228 -99.200 -91.000 PHE 407 1.000 14.442 -27.135 -32.450 -99.200 -91.000 TYR 409 0.840 12.435 -14.935 -28.473 -99.200 -91.000 TRP 416 1.040 4.098 -2.797 -41.483 -99.200 -91.000 TRP6 416 1.020 5.250 -0.895 -40.677 -99.200 -91.000 TYR 421 0.840 3.151 8.434 -35.198 -99.200 -91.000 PHE 429 1.000 -4.108 4.601 -56.238 -99.200 -91.000 TYR 432 0.840 -14.147 2.317 -62.968 -99.200 -91.000 PHE 434 1.000 -3.071 2.639 -60.182 -99.200 -91.000 HIS 436 0.900 -12.936 9.982 -59.617 -99.200 -91.000 PHE 437 1.000 -10.457 8.725 -55.765 -99.200 -91.000 TYR 449 0.840 4.740 22.482 -54.388 -99.200 -91.000 PHE 450 1.000 -0.789 17.538 -50.305 -99.200 -91.000 TYR 454 0.840 -0.651 10.175 -50.497 -99.200 -91.000 HIS 459 0.900 -0.062 3.056 -55.656 -99.200 -91.000 TRP 461 1.040 7.518 -2.079 -55.520 -99.200 -91.000 TRP6 461 1.020 8.801 -3.915 -54.775 -99.200 -91.000