============================================================================= 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 14 1.000 31.739 12.325 11.111 -99.200 -91.000 PHE 23 1.000 17.618 15.027 19.064 -99.200 -91.000 HIS 36 0.900 27.519 3.347 21.780 -99.200 -91.000 PHE 38 1.000 29.536 10.465 15.638 -99.200 -91.000 TYR 58 0.840 21.420 11.266 17.743 -99.200 -91.000 PHE 62 1.000 20.812 -4.211 16.425 -99.200 -91.000 PHE 66 1.000 16.431 9.150 18.238 -99.200 -91.000 TYR 73 0.840 29.555 22.565 6.345 -99.200 -91.000 TRP 81 1.040 36.659 18.339 9.521 -99.200 -91.000 TRP6 81 1.020 35.971 17.272 7.529 -99.200 -91.000 TYR 111 0.840 20.578 15.259 -6.426 -99.200 -91.000 PHE 117 1.000 14.075 0.736 7.937 -99.200 -91.000 TRP 124 1.040 17.665 -3.792 5.190 -99.200 -91.000 TRP6 124 1.020 17.096 -3.947 2.914 -99.200 -91.000 HIS 127 0.900 11.748 -4.312 8.962 -99.200 -91.000 TRP 133 1.040 11.864 1.066 3.204 -99.200 -91.000 TRP6 133 1.020 10.576 0.839 1.242 -99.200 -91.000 TRP 157 1.040 21.946 19.175 4.905 -99.200 -91.000 TRP6 157 1.020 22.647 17.587 3.332 -99.200 -91.000 PHE 167 1.000 10.509 -1.389 -3.722 -99.200 -91.000 PHE 171 1.000 11.804 -4.586 -9.019 -99.200 -91.000 PHE 179 1.000 14.056 1.947 -3.001 -99.200 -91.000 TYR 196 0.840 20.844 7.518 -4.973 -99.200 -91.000 PHE 208 1.000 15.907 -8.398 -6.108 -99.200 -91.000 TYR 213 0.840 17.663 4.663 -15.317 -99.200 -91.000 TRP 221 1.040 14.522 9.213 -8.156 -99.200 -91.000 TRP6 221 1.020 16.853 9.100 -8.221 -99.200 -91.000 PHE 223 1.000 13.344 1.063 -8.059 -99.200 -91.000 PHE 230 1.000 16.593 -14.037 -5.825 -99.200 -91.000 TRP 240 1.040 36.865 0.567 -16.745 -99.200 -91.000 TRP6 240 1.020 38.648 1.738 -15.764 -99.200 -91.000 TYR 258 0.840 26.087 -9.450 -11.191 -99.200 -91.000 TRP 267 1.040 22.369 -5.278 -13.786 -99.200 -91.000 TRP6 267 1.020 22.868 -5.222 -11.491 -99.200 -91.000 HIS 276 0.900 32.556 -15.335 -8.347 -99.200 -91.000 TRP 278 1.040 39.067 -7.054 -4.036 -99.200 -91.000 TRP6 278 1.020 38.563 -5.959 -6.067 -99.200 -91.000 PHE 293 1.000 34.239 -0.853 -7.994 -99.200 -91.000 PHE 306 1.000 36.649 -3.696 -3.221 -99.200 -91.000 HIS 308 0.900 35.895 -6.496 1.942 -99.200 -91.000 TRP 316 1.040 30.968 -7.312 15.075 -99.200 -91.000 TRP6 316 1.020 30.360 -9.331 16.154 -99.200 -91.000 HIS 322 0.900 45.399 -4.895 2.760 -99.200 -91.000 TRP 324 1.040 43.299 -5.096 -3.133 -99.200 -91.000 TRP6 324 1.020 41.981 -5.313 -1.211 -99.200 -91.000 PHE 332 1.000 50.368 -1.708 -5.978 -99.200 -91.000 TYR 346 0.840 29.091 -1.030 6.616 -99.200 -91.000 TYR 351 0.840 43.456 11.870 -6.787 -99.200 -91.000 TYR 357 0.840 42.073 14.293 1.585 -99.200 -91.000 HIS 360 0.900 39.574 3.490 8.493 -99.200 -91.000 TYR 368 0.840 30.898 -0.034 15.332 -99.200 -91.000 PHE 372 1.000 39.993 14.013 6.671 -99.200 -91.000 TRP 389 1.040 50.156 -0.850 -13.432 -99.200 -91.000 TRP6 389 1.020 48.048 -0.521 -12.410 -99.200 -91.000 HIS 395 0.900 59.992 -0.753 -24.091 -99.200 -91.000 PHE 426 1.000 56.995 -8.759 -19.993 -99.200 -91.000 HIS 429 0.900 67.551 -9.102 -16.796 -99.200 -91.000 TRP 436 1.040 60.539 -14.223 -13.566 -99.200 -91.000 TRP6 436 1.020 60.189 -16.186 -14.796 -99.200 -91.000 TYR 440 0.840 52.349 -4.391 -17.104 -99.200 -91.000 PHE 459 1.000 62.601 -22.137 -13.975 -99.200 -91.000 TRP 468 1.040 52.457 -14.859 -12.311 -99.200 -91.000 TRP6 468 1.020 52.474 -14.277 -14.587 -99.200 -91.000 TYR 479 0.840 47.551 -12.881 -12.034 -99.200 -91.000 PHE 481 1.000 43.101 -12.841 -15.637 -99.200 -91.000 TYR 484 0.840 34.368 -15.573 -19.218 -99.200 -91.000 PHE 486 1.000 44.840 -19.587 -19.339 -99.200 -91.000 TYR 522 0.840 60.662 -30.706 -21.334 -99.200 -91.000 TRP 528 1.040 56.728 -29.095 -29.067 -99.200 -91.000 TRP6 528 1.020 57.958 -28.018 -27.362 -99.200 -91.000 TYR 532 0.840 45.629 -29.877 -26.550 -99.200 -91.000 TRP 543 1.040 60.831 -30.884 -27.927 -99.200 -91.000 TRP6 543 1.020 62.784 -31.330 -26.693 -99.200 -91.000 HIS 546 0.900 71.451 -27.492 -25.969 -99.200 -91.000 TYR 549 0.840 61.509 -25.074 -30.208 -99.200 -91.000 HIS 550 0.900 55.833 -16.639 -28.841 -99.200 -91.000 TYR 563 0.840 47.792 -20.985 -31.003 -99.200 -91.000 HIS 587 0.900 50.296 -24.184 -9.752 -99.200 -91.000 PHE 588 1.000 48.065 -18.693 -15.344 -99.200 -91.000 TYR 589 0.840 52.233 -26.426 -15.307 -99.200 -91.000 TYR 612 0.840 48.617 -10.413 -23.571 -99.200 -91.000 PHE 625 1.000 57.032 -17.294 -34.650 -99.200 -91.000