============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. HIS 24 0.900 3.727 -6.167 7.488 -99.200 -91.000 TYR 25 0.840 3.253 -3.677 11.708 -99.200 -91.000 PHE 32 1.000 -8.656 -1.599 13.712 -99.200 -91.000 HIS 42 0.900 3.804 17.121 -3.551 -99.200 -91.000 TYR 52 0.840 -0.159 2.852 -0.567 -99.200 -91.000 HIS 58 0.900 -6.082 10.744 -2.585 -99.200 -91.000 HIS 73 0.900 -1.013 33.743 15.301 -99.200 -91.000 PHE 76 1.000 4.382 31.656 14.122 -99.200 -91.000 TYR 79 0.840 2.676 25.882 13.334 -99.200 -91.000 TYR 80 0.840 -3.857 31.503 11.336 -99.200 -91.000 HIS 85 0.900 -6.022 17.860 5.718 -99.200 -91.000 TYR 86 0.840 -5.314 17.491 12.583 -99.200 -91.000 TRP 88 1.040 -13.341 19.046 4.117 -99.200 -91.000 TRP6 88 1.020 -12.328 17.134 3.144 -99.200 -91.000 PHE 94 1.000 -15.466 11.575 14.565 -99.200 -91.000 HIS 95 0.900 -20.350 16.526 11.360 -99.200 -91.000 PHE 97 1.000 -15.758 8.560 4.526 -99.200 -91.000 TYR 99 0.840 -16.123 5.209 9.249 -99.200 -91.000 PHE 115 1.000 -2.006 2.844 15.116 -99.200 -91.000 PHE 116 1.000 -3.985 -1.130 12.300 -99.200 -91.000 TYR 118 0.840 -2.436 1.948 22.963 -99.200 -91.000 PHE 119 1.000 -4.801 3.872 19.037 -99.200 -91.000 TYR 123 0.840 -14.752 2.139 20.530 -99.200 -91.000 TRP 133 1.040 -9.014 14.723 26.434 -99.200 -91.000 TRP6 133 1.020 -9.321 16.907 25.552 -99.200 -91.000 TRP 138 1.040 4.684 11.284 21.435 -99.200 -91.000 TRP6 138 1.020 6.011 10.725 19.558 -99.200 -91.000 TYR 156 0.840 2.958 4.682 33.006 -99.200 -91.000 PHE 160 1.000 1.783 17.821 27.100 -99.200 -91.000 PHE 161 1.000 -4.472 15.744 22.119 -99.200 -91.000 TRP 166 1.040 -4.912 12.594 18.031 -99.200 -91.000 TRP6 166 1.020 -6.942 13.725 18.484 -99.200 -91.000 TRP 173 1.040 -15.766 16.662 14.687 -99.200 -91.000 TRP6 173 1.020 -13.831 18.020 14.703 -99.200 -91.000 TRP 180 1.040 -10.461 22.775 14.526 -99.200 -91.000 TRP6 180 1.020 -9.787 20.996 15.942 -99.200 -91.000 PHE 184 1.000 -0.041 28.527 16.345 -99.200 -91.000 TRP 185 1.040 -4.253 20.464 15.488 -99.200 -91.000 TRP6 185 1.020 -4.473 18.524 16.826 -99.200 -91.000 TRP 188 1.040 -8.806 25.707 21.095 -99.200 -91.000 TRP6 188 1.020 -10.237 23.904 20.541 -99.200 -91.000 PHE 211 1.000 7.933 8.703 8.335 -99.200 -91.000 HIS 218 0.900 10.967 27.543 11.361 -99.200 -91.000 PHE 221 1.000 8.883 19.253 20.554 -99.200 -91.000 PHE 222 1.000 12.274 14.673 13.409 -99.200 -91.000 HIS 225 0.900 10.667 15.155 23.209 -99.200 -91.000 PHE 228 1.000 17.603 11.965 19.635 -99.200 -91.000 PHE 235 1.000 0.317 -8.165 18.546 -99.200 -91.000 PHE 238 1.000 -1.261 -3.020 24.646 -99.200 -91.000 TYR 245 0.840 -3.406 -1.112 34.051 -99.200 -91.000 TYR 251 0.840 -3.359 5.532 36.454 -99.200 -91.000 PHE 255 1.000 0.981 5.827 38.452 -99.200 -91.000 TYR 260 0.840 2.089 11.807 45.949 -99.200 -91.000 TYR 285 0.840 6.830 18.982 40.380 -99.200 -91.000 PHE 291 1.000 8.300 20.035 35.474 -99.200 -91.000 PHE 294 1.000 14.544 19.158 41.855 -99.200 -91.000 TYR 313 0.840 -3.706 10.874 36.290 -99.200 -91.000 PHE 319 1.000 11.739 10.429 34.939 -99.200 -91.000 PHE 321 1.000 18.605 9.460 35.194 -99.200 -91.000 HIS 327 0.900 6.396 6.846 40.082 -99.200 -91.000 TRP 334 1.040 -0.748 18.918 41.373 -99.200 -91.000 TRP6 334 1.020 -2.720 18.198 40.286 -99.200 -91.000 TYR 337 0.840 -1.917 19.528 35.792 -99.200 -91.000 TRP 341 1.040 3.673 26.495 38.300 -99.200 -91.000 TRP6 341 1.020 4.822 24.628 39.197 -99.200 -91.000