============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 90 rings ring int. center anis. iso. PHE 19 1.000 -38.860 -21.054 -27.680 -99.200 -91.000 PHE 26 1.000 -28.720 -20.557 -44.406 -99.200 -91.000 TYR 31 0.840 -15.845 -28.829 -41.718 -99.200 -91.000 PHE 41 1.000 -6.234 -43.818 -41.392 -99.200 -91.000 TRP 50 1.040 -22.160 -25.125 -53.928 -99.200 -91.000 TRP6 50 1.020 -21.051 -25.005 -51.853 -99.200 -91.000 TRP 54 1.040 -25.203 -27.983 -49.776 -99.200 -91.000 TRP6 54 1.020 -23.753 -29.778 -50.278 -99.200 -91.000 TYR 59 0.840 -29.422 -31.602 -37.621 -99.200 -91.000 PHE 71 1.000 -26.940 -49.350 -19.898 -99.200 -91.000 PHE 74 1.000 -31.782 -45.668 -19.918 -99.200 -91.000 HIS 75 0.900 -34.254 -39.933 -24.434 -99.200 -91.000 TRP 80 1.040 -25.861 -39.144 -24.065 -99.200 -91.000 TRP6 80 1.020 -25.571 -36.795 -24.102 -99.200 -91.000 TYR 92 0.840 -21.212 -32.860 -45.626 -99.200 -91.000 TRP 96 1.040 -29.955 -24.096 -36.033 -99.200 -91.000 TRP6 96 1.020 -28.223 -25.605 -35.436 -99.200 -91.000 TRP 110 1.040 -22.023 -28.385 -29.285 -99.200 -91.000 TRP6 110 1.020 -21.820 -28.079 -26.945 -99.200 -91.000 TYR 112 0.840 -19.199 -33.975 -32.560 -99.200 -91.000 PHE 116 1.000 -10.626 -35.337 -27.942 -99.200 -91.000 HIS 124 0.900 -34.345 -32.554 -29.127 -99.200 -91.000 TYR 126 0.840 -24.395 -32.237 -28.768 -99.200 -91.000 PHE 130 1.000 -35.154 -25.096 -28.779 -99.200 -91.000 TYR 144 0.840 -14.853 -33.422 -33.342 -99.200 -91.000 PHE 151 1.000 -8.840 -36.661 -32.684 -99.200 -91.000 PHE 167 1.000 -4.013 -29.517 -37.964 -99.200 -91.000 TRP 175 1.040 -17.652 -22.468 -44.486 -99.200 -91.000 TRP6 175 1.020 -19.570 -21.498 -43.484 -99.200 -91.000 PHE 183 1.000 -24.249 -18.295 -44.041 -99.200 -91.000 PHE 193 1.000 -21.907 -23.290 -27.356 -99.200 -91.000 HIS 205 0.900 -9.643 -25.660 -32.052 -99.200 -91.000 HIS 212 0.900 -3.687 -15.417 -30.805 -99.200 -91.000 PHE 215 1.000 -10.384 -19.436 -29.997 -99.200 -91.000 PHE 225 1.000 -4.024 -28.623 -21.631 -99.200 -91.000 TRP 229 1.040 -11.046 -37.381 -19.713 -99.200 -91.000 TRP6 229 1.020 -11.640 -35.797 -21.384 -99.200 -91.000 TYR 235 0.840 5.016 -46.739 -24.880 -99.200 -91.000 PHE 276 1.000 -11.292 -55.886 -29.657 -99.200 -91.000 TYR 280 0.840 -3.977 -52.253 -18.571 -99.200 -91.000 PHE 288 1.000 -6.676 -45.435 -32.456 -99.200 -91.000 PHE 296 1.000 -5.125 -28.060 -32.845 -99.200 -91.000 PHE 310 1.000 -2.498 -19.384 -21.210 -99.200 -91.000 PHE 327 1.000 -18.057 -41.097 -17.776 -99.200 -91.000 TYR 330 0.840 -21.973 -46.949 -20.260 -99.200 -91.000 PHE 335 1.000 -21.086 -48.512 -8.697 -99.200 -91.000 PHE 348 1.000 -13.819 -47.122 -3.230 -99.200 -91.000 PHE 355 1.000 -14.489 -46.301 -13.636 -99.200 -91.000 PHE 356 1.000 -8.337 -44.332 -10.665 -99.200 -91.000 PHE 362 1.000 1.766 -45.470 -2.000 -99.200 -91.000 PHE 369 1.000 -4.923 -41.136 2.342 -99.200 -91.000 HIS 370 0.900 -8.149 -37.352 -0.275 -99.200 -91.000 TYR 371 0.840 -11.938 -39.405 -3.459 -99.200 -91.000 TRP 374 1.040 -16.739 -44.960 5.231 -99.200 -91.000 TRP6 374 1.020 -16.761 -44.398 2.948 -99.200 -91.000 TYR 383 0.840 -16.833 -48.892 1.297 -99.200 -91.000 TYR 394 0.840 -7.505 -39.858 -12.647 -99.200 -91.000 PHE 396 1.000 -15.269 -36.165 -17.097 -99.200 -91.000 PHE 403 1.000 -7.733 -24.414 -19.387 -99.200 -91.000 PHE 407 1.000 -6.877 -18.800 -20.215 -99.200 -91.000 TRP 410 1.040 0.484 -17.437 -17.330 -99.200 -91.000 TRP6 410 1.020 2.639 -16.520 -17.797 -99.200 -91.000 PHE 415 1.000 -16.121 -14.030 -15.708 -99.200 -91.000 PHE 416 1.000 -14.762 -24.322 -12.151 -99.200 -91.000 TYR 417 0.840 -20.546 -24.365 -15.666 -99.200 -91.000 TYR 418 0.840 -20.451 -28.330 -7.765 -99.200 -91.000 PHE 419 1.000 -26.525 -27.990 -14.627 -99.200 -91.000 HIS 421 0.900 -32.588 -28.722 -12.014 -99.200 -91.000 TRP 428 1.040 -28.771 -41.675 -17.800 -99.200 -91.000 TRP6 428 1.020 -27.702 -43.739 -18.274 -99.200 -91.000 TRP 431 1.040 -27.687 -45.378 -8.810 -99.200 -91.000 TRP6 431 1.020 -25.448 -45.176 -9.604 -99.200 -91.000 HIS 436 0.900 -19.401 -35.990 -18.911 -99.200 -91.000 TYR 438 0.840 -28.064 -36.489 -19.142 -99.200 -91.000 PHE 442 1.000 -31.656 -27.747 -17.320 -99.200 -91.000 PHE 444 1.000 -26.315 -26.380 -27.642 -99.200 -91.000 TYR 454 0.840 -36.599 -29.928 -20.122 -99.200 -91.000 TRP 469 1.040 -23.003 -21.218 -21.498 -99.200 -91.000 TRP6 469 1.020 -22.977 -21.310 -19.108 -99.200 -91.000 PHE 472 1.000 -17.118 -16.032 -21.633 -99.200 -91.000 TYR 475 0.840 -22.710 -7.609 -24.465 -99.200 -91.000 TRP 488 1.040 -19.689 -16.754 -12.614 -99.200 -91.000 TRP6 488 1.020 -20.647 -18.115 -14.330 -99.200 -91.000 PHE 491 1.000 -10.904 -20.412 -10.090 -99.200 -91.000 TYR 498 0.840 -17.650 -23.270 -6.148 -99.200 -91.000 PHE 519 1.000 -5.450 -38.974 -3.774 -99.200 -91.000 TRP 520 1.040 -8.460 -37.071 -7.379 -99.200 -91.000 TRP6 520 1.020 -7.858 -39.303 -7.953 -99.200 -91.000 PHE 523 1.000 0.085 -39.600 -3.421 -99.200 -91.000 PHE 524 1.000 -3.733 -41.456 -9.069 -99.200 -91.000