============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. HIS 2 0.900 16.593 38.382 47.012 -99.200 -91.000 PHE 4 1.000 10.529 31.171 49.256 -99.200 -91.000 TRP 5 1.040 11.181 36.064 48.666 -99.200 -91.000 TRP6 5 1.020 8.845 35.741 48.272 -99.200 -91.000 PHE 22 1.000 -1.534 44.914 28.439 -99.200 -91.000 TYR 40 0.840 7.783 21.880 51.245 -99.200 -91.000 PHE 46 1.000 11.788 21.955 63.838 -99.200 -91.000 TRP 48 1.040 3.684 21.162 58.435 -99.200 -91.000 TRP6 48 1.020 4.486 23.363 58.077 -99.200 -91.000 TRP 49 1.040 -1.402 23.433 67.179 -99.200 -91.000 TRP6 49 1.020 -1.179 25.517 68.339 -99.200 -91.000 HIS 60 0.900 -1.043 33.452 77.249 -99.200 -91.000 TYR 63 0.840 0.434 38.545 74.369 -99.200 -91.000 TYR 70 0.840 5.116 40.342 63.772 -99.200 -91.000 PHE 78 1.000 11.187 52.367 71.054 -99.200 -91.000 PHE 80 1.000 4.884 46.605 65.188 -99.200 -91.000 TYR 82 0.840 0.471 43.467 65.735 -99.200 -91.000 PHE 86 1.000 -4.408 44.671 66.122 -99.200 -91.000 TRP 89 1.040 -10.794 43.778 64.602 -99.200 -91.000 TRP6 89 1.020 -9.127 45.344 64.001 -99.200 -91.000 TYR 96 0.840 -11.763 32.324 61.190 -99.200 -91.000 TRP 100 1.040 -6.526 29.801 53.729 -99.200 -91.000 TRP6 100 1.020 -7.290 31.748 52.581 -99.200 -91.000 HIS 101 0.900 -6.165 31.939 61.240 -99.200 -91.000 PHE 115 1.000 0.270 32.581 63.474 -99.200 -91.000 TYR 130 0.840 0.878 54.238 35.430 -99.200 -91.000 TYR 147 0.840 -6.630 38.387 34.386 -99.200 -91.000 HIS 152 0.900 -14.540 37.101 46.474 -99.200 -91.000 PHE 158 1.000 -0.616 39.610 62.914 -99.200 -91.000 HIS 162 0.900 12.239 31.058 70.148 -99.200 -91.000 TRP 188 1.040 -5.660 29.462 41.966 -99.200 -91.000 TRP6 188 1.020 -4.368 27.515 42.185 -99.200 -91.000 TYR 192 0.840 4.190 39.428 49.731 -99.200 -91.000 TYR 202 0.840 0.992 46.544 44.950 -99.200 -91.000 TYR 207 0.840 5.556 52.574 58.745 -99.200 -91.000 PHE 208 1.000 4.896 61.010 56.054 -99.200 -91.000 HIS 209 0.900 6.709 57.459 63.127 -99.200 -91.000 PHE 222 1.000 8.416 57.013 68.117 -99.200 -91.000 TYR 229 0.840 11.398 72.346 69.656 -99.200 -91.000 PHE 232 1.000 12.330 77.954 71.333 -99.200 -91.000 TYR 243 0.840 5.121 67.476 68.300 -99.200 -91.000 TYR 272 0.840 -11.319 58.611 50.491 -99.200 -91.000 PHE 276 1.000 -7.671 56.540 47.332 -99.200 -91.000 PHE 282 1.000 -13.093 46.488 53.821 -99.200 -91.000 HIS 289 0.900 -13.915 41.009 62.184 -99.200 -91.000 TYR 290 0.840 -11.358 43.718 58.475 -99.200 -91.000 PHE 299 1.000 -9.404 52.540 70.734 -99.200 -91.000 TYR 301 0.840 -14.517 58.239 68.694 -99.200 -91.000 PHE 312 1.000 -15.350 55.695 58.145 -99.200 -91.000 PHE 313 1.000 -11.940 60.085 64.219 -99.200 -91.000 PHE 315 1.000 -7.947 56.021 67.724 -99.200 -91.000 TYR 316 0.840 -4.379 49.660 62.753 -99.200 -91.000 TYR 328 0.840 7.509 56.398 80.656 -99.200 -91.000 TYR 335 0.840 0.462 51.597 64.316 -99.200 -91.000 HIS 337 0.900 -9.08