============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 82 rings ring int. center anis. iso. PHE 29 1.000 -7.000 8.283 -60.205 -99.200 -91.000 PHE 34 1.000 7.811 5.205 -57.132 -99.200 -91.000 PHE 44 1.000 22.204 -5.534 -54.796 -99.200 -91.000 TRP 53 1.040 1.185 4.951 -69.276 -99.200 -91.000 TRP6 53 1.020 2.229 5.912 -67.379 -99.200 -91.000 PHE 62 1.000 -3.422 -0.796 -52.367 -99.200 -91.000 TYR 67 0.840 11.549 -11.699 -52.710 -99.200 -91.000 TYR 69 0.840 11.641 -12.794 -41.987 -99.200 -91.000 TYR 74 0.840 3.619 -15.090 -31.564 -99.200 -91.000 PHE 77 1.000 -1.563 -12.480 -32.541 -99.200 -91.000 TRP 83 1.040 1.849 -5.029 -37.937 -99.200 -91.000 TRP6 83 1.020 1.477 -2.697 -38.200 -99.200 -91.000 TYR 95 0.840 4.479 -0.877 -60.092 -99.200 -91.000 TRP 99 1.040 -6.872 5.677 -51.398 -99.200 -91.000 TRP6 99 1.020 -4.718 4.966 -50.752 -99.200 -91.000 TYR 102 0.840 -16.750 9.965 -57.987 -99.200 -91.000 TRP 114 1.040 1.969 5.428 -44.684 -99.200 -91.000 TRP6 114 1.020 2.127 6.075 -42.404 -99.200 -91.000 TYR 116 0.840 6.473 0.727 -47.047 -99.200 -91.000 PHE 120 1.000 15.027 2.476 -42.665 -99.200 -91.000 TYR 121 0.840 12.718 -5.946 -40.466 -99.200 -91.000 TYR 130 0.840 0.787 1.286 -43.618 -99.200 -91.000 PHE 134 1.000 -11.556 4.452 -43.802 -99.200 -91.000 TYR 148 0.840 10.434 2.497 -47.999 -99.200 -91.000 PHE 153 1.000 15.956 -7.854 -52.696 -99.200 -91.000 PHE 155 1.000 17.046 1.346 -47.197 -99.200 -91.000 TRP 179 1.040 4.477 10.190 -60.636 -99.200 -91.000 TRP6 179 1.020 2.337 10.462 -59.691 -99.200 -91.000 PHE 187 1.000 -3.410 11.743 -59.971 -99.200 -91.000 PHE 197 1.000 0.444 10.543 -43.199 -99.200 -91.000 HIS 208 0.900 13.056 11.540 -48.197 -99.200 -91.000 PHE 218 1.000 10.219 17.339 -46.822 -99.200 -91.000 HIS 219 0.900 5.498 22.511 -49.768 -99.200 -91.000 TRP 232 1.040 15.788 2.612 -34.455 -99.200 -91.000 TRP6 232 1.020 14.508 3.102 -36.400 -99.200 -91.000 HIS 273 0.900 22.532 -17.063 -46.788 -99.200 -91.000 TRP 275 1.040 17.654 -11.376 -37.899 -99.200 -91.000 TRP6 275 1.020 16.970 -9.117 -38.093 -99.200 -91.000 HIS 276 0.900 21.385 -16.591 -41.033 -99.200 -91.000 PHE 284 1.000 15.851 -5.076 -28.904 -99.200 -91.000 PHE 286 1.000 17.617 -5.406 -42.361 -99.200 -91.000 PHE 288 1.000 22.437 -5.801 -45.660 -99.200 -91.000 PHE 296 1.000 18.748 10.607 -49.194 -99.200 -91.000 PHE 310 1.000 16.878 21.366 -38.925 -99.200 -91.000 TYR 326 0.840 4.600 -5.181 -32.568 -99.200 -91.000 PHE 327 1.000 12.111 -2.334 -30.595 -99.200 -91.000 TYR 330 0.840 8.518 -10.133 -33.547 -99.200 -91.000 PHE 335 1.000 10.052 -9.531 -21.600 -99.200 -91.000 PHE 348 1.000 15.770 -4.794 -15.923 -99.200 -91.000 HIS 370 0.900 17.390 6.150 -15.167 -99.200 -91.000 TYR 371 0.840 15.151 2.549 -17.979 -99.200 -91.000 TRP 374 1.040 17.506 0.812 -7.250 -99.200 -91.000 TRP6 374 1.020 18.715 -1.208 -7.085 -99.200 -91.000 HIS 376 0.900 7.550 -1.951 -4.949 -99.200 -91.000 HIS 382 0.900 7.248 -2.327 -9.746 -99.200 -91.000 HIS 394 0.900 19.438 2.223 -27.027 -99.200 -91.000 TYR 415 0.840 2.251 22.714 -33.328 -99.200 -91.000 TYR 417 0.840 2.125 11.915 -31.641 -99.200 -91.000 PHE 419 1.000 -2.798 6.747 -30.417 -99.200 -91.000 HIS 421 0.900 -8.322 3.974 -27.304 -99.200 -91.000 TRP 428 1.040 0.332 -7.653 -31.173 -99.200 -91.000 TRP6 428 1.020 2.059 -9.258 -31.319 -99.200 -91.000 TRP 431 1.040 2.604 -9.030 -21.900 -99.200 -91.000 TRP6 431 1.020 4.593 -8.146 -22.839 -99.200 -91.000 HIS 436 0.900 7.453 -0.070 -31.935 -99.200 -91.000 TYR 438 0.840 -1.019 -2.879 -33.192 -99.200 -91.000 PHE 442 1.000 -7.510 4.012 -32.646 -99.200 -91.000 PHE 444 1.000 -2.917 6.142 -43.131 -99.200 -91.000 TYR 454 0.840 -11.022 0.232 -34.905 -99.200 -91.000 PHE 461 1.000 -7.926 8.821 -29.864 -99.200 -91.000 TYR 468 0.840 -5.931 16.871 -32.397 -99.200 -91.000 TRP 469 1.040 -1.156 12.750 -38.223 -99.200 -91.000 TRP6 469 1.020 -1.216 12.737 -35.864 -99.200 -91.000 PHE 472 1.000 2.305 19.503 -38.986 -99.200 -91.000 TRP 484 1.040 -0.110 19.584 -29.879 -99.200 -91.000 TRP6 484 1.020 -0.664 17.665 -31.149 -99.200 -91.000 TYR 487 0.840 9.539 19.561 -27.049 -99.200 -91.000 TYR 494 0.840 4.552 15.290 -23.231 -99.200 -91.000 PHE 515 1.000 21.033 6.145 -17.983 -99.200 -91.000 TRP 516 1.040 18.022 5.899 -22.246 -99.200 -91.000 TRP6 516 1.020 19.145 3.884 -22.738 -99.200 -91.000 PHE 519 1.000 26.567 8.828 -16.826 -99.200 -91.000