============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 80 rings ring int. center anis. iso. TRP 24 1.040 -23.958 -13.082 84.551 -99.200 -91.000 TRP6 24 1.020 -23.877 -10.726 84.363 -99.200 -91.000 TRP 25 1.040 -23.615 -11.867 90.980 -99.200 -91.000 TRP6 25 1.020 -25.384 -13.037 89.925 -99.200 -91.000 PHE 41 1.000 -15.613 6.906 95.818 -99.200 -91.000 TYR 49 0.840 -12.072 22.725 92.232 -99.200 -91.000 TYR 58 0.840 -6.450 9.012 82.710 -99.200 -91.000 TRP 60 1.040 -17.155 6.771 80.790 -99.200 -91.000 TRP6 60 1.020 -17.925 8.967 80.373 -99.200 -91.000 TYR 72 0.840 -8.658 -10.208 70.450 -99.200 -91.000 PHE 73 1.000 -4.126 -7.960 75.869 -99.200 -91.000 PHE 77 1.000 -1.685 -12.675 80.517 -99.200 -91.000 TYR 83 0.840 -1.452 -20.978 87.472 -99.200 -91.000 PHE 88 1.000 3.491 -12.891 79.835 -99.200 -91.000 PHE 93 1.000 10.544 -11.856 77.209 -99.200 -91.000 PHE 104 1.000 12.858 -0.448 85.507 -99.200 -91.000 TRP 105 1.040 5.783 -3.805 88.503 -99.200 -91.000 TRP6 105 1.020 6.269 -5.859 87.469 -99.200 -91.000 TYR 109 0.840 3.440 -1.962 93.202 -99.200 -91.000 PHE 111 1.000 10.994 5.981 95.647 -99.200 -91.000 TYR 119 0.840 -1.675 15.116 99.231 -99.200 -91.000 TYR 135 0.840 0.072 14.563 115.324 -99.200 -91.000 PHE 143 1.000 -6.005 2.883 112.796 -99.200 -91.000 TYR 147 0.840 -7.022 -5.101 106.500 -99.200 -91.000 TRP 152 1.040 -17.662 -11.142 105.010 -99.200 -91.000 TRP6 152 1.020 -17.298 -9.079 106.131 -99.200 -91.000 PHE 159 1.000 -24.884 -1.092 100.614 -99.200 -91.000 PHE 160 1.000 -20.314 -0.014 104.572 -99.200 -91.000 PHE 166 1.000 -27.649 7.986 94.169 -99.200 -91.000 TYR 170 0.840 -30.510 13.154 95.655 -99.200 -91.000 PHE 175 1.000 -26.368 24.512 98.359 -99.200 -91.000 TRP 182 1.040 -30.461 15.233 90.830 -99.200 -91.000 TRP6 182 1.020 -30.736 14.040 88.808 -99.200 -91.000 PHE 183 1.000 -32.562 17.810 83.485 -99.200 -91.000 HIS 196 0.900 -14.852 22.597 85.032 -99.200 -91.000 PHE 197 1.000 -20.776 19.399 82.584 -99.200 -91.000 TYR 208 0.840 -3.702 19.640 73.971 -99.200 -91.000 TRP 222 1.040 -6.189 3.096 73.017 -99.200 -91.000 TRP6 222 1.020 -7.856 1.596 73.770 -99.200 -91.000 TYR 227 0.840 1.856 -1.237 83.599 -99.200 -91.000 TYR 228 0.840 -5.201 -0.164 86.695 -99.200 -91.000 TRP 229 1.040 -7.935 -1.372 83.275 -99.200 -91.000 TRP6 229 1.020 -9.119 -2.101 85.188 -99.200 -91.000 PHE 231 1.000 0.222 -7.581 78.841 -99.200 -91.000 TYR 234 0.840 0.653 -8.681 90.204 -99.200 -91.000 PHE 254 1.000 -21.178 -6.751 87.189 -99.200 -91.000 PHE 257 1.000 -23.669 -1.714 83.032 -99.200 -91.000 PHE 264 1.000 -22.537 8.988 84.834 -99.200 -91.000 TYR 274 0.840 -14.971 25.461 88.419 -99.200 -91.000 TYR 304 0.840 -16.416 12.014 97.426 -99.200 -91.000 TRP 306 1.040 -15.337 22.160 101.564 -99.200 -91.000 TRP6 306 1.020 -16.908 23.067 100.054 -99.200 -91.000 PHE 310 1.000 -23.987 20.651 101.674 -99.200 -91.000 PHE 320 1.000 -14.439 9.081 108.649 -99.200 -91.000 PHE 342 1.000 13.751 -6.508 99.308 -99.200 -91.000 TYR 347 0.840 16.887 -11.936 101.658 -99.200 -91.000 TYR 350 0.840 19.521 -12.238 90.134 -99.200 -91.000 HIS 358 0.900 9.700 -17.903 111.602 -99.200 -91.000 PHE 389 1.000 -6.709 10.138 87.679 -99.200 -91.000 TYR 391 0.840 3.436 12.031 91.962 -99.200 -91.000 TYR 395 0.840 6.349 12.292 87.547 -99.200 -91.000 PHE 407 1.000 4.131 -7.128 81.323 -99.200 -91.000 PHE 412 1.000 -1.326 -10.235 72.120 -99.200 -91.000 TRP 413 1.040 7.118 -10.674 66.682 -99.200 -91.000 TRP6 413 1.020 9.196 -9.555 66.719 -99.200 -91.000 PHE 431 1.000 12.407 7.821 73.305 -99.200 -91.000 PHE 434 1.000 16.063 13.785 74.662 -99.200 -91.000 PHE 437 1.000 12.348 15.533 84.321 -99.200 -91.000 PHE 444 1.000 0.443 12.700 81.788 -99.200 -91.000 TYR 450 0.840 6.201 10.604 69.490 -99.200 -91.000 PHE 454 1.000 13.937 4.155 72.344 -99.200 -91.000 PHE 461 1.000 14.776 -2.482 63.578 -99.200 -91.000 PHE 483 1.000 -6.669 -14.969 70.423 -99.200 -91.000 PHE 489 1.000 -16.251 -10.568 75.843 -99.200 -91.000 TYR 494 0.840 -20.995 -6.845 68.835 -99.200 -91.000 TYR 504 0.840 -15.451 9.556 74.448 -99.200 -91.000 PHE 507 1.000 -20.839 14.588 76.686 -99.200 -91.000 TRP 508 1.040 -16.440 16.824 67.372 -99.200 -91.000 TRP6 508 1.020 -18.027 17.067 65.622 -99.200 -91.000 TYR 511 0.840 -18.636 21.354 73.858 -99.200 -91.000