============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. TYR 20 0.840 -0.802 10.376 7.397 -99.200 -91.000 PHE 27 1.000 -4.147 11.319 10.781 -99.200 -91.000 TYR 28 0.840 3.624 9.759 14.944 -99.200 -91.000 TYR 33 0.840 -8.700 17.546 30.048 -99.200 -91.000 TYR 40 0.840 -7.403 6.261 14.290 -99.200 -91.000 HIS 47 0.900 -7.112 3.305 20.172 -99.200 -91.000 PHE 48 1.000 1.353 2.379 19.351 -99.200 -91.000 HIS 73 0.900 5.423 15.824 4.722 -99.200 -91.000 PHE 80 1.000 12.302 16.779 18.022 -99.200 -91.000 PHE 89 1.000 -2.982 27.834 27.034 -99.200 -91.000 PHE 91 1.000 -7.217 31.486 29.915 -99.200 -91.000 HIS 97 0.900 5.704 31.439 38.972 -99.200 -91.000 PHE 102 1.000 10.695 20.047 22.829 -99.200 -91.000 HIS 103 0.900 8.982 14.906 27.842 -99.200 -91.000 PHE 105 1.000 8.688 10.129 23.247 -99.200 -91.000 TRP 117 1.040 17.230 15.085 23.630 -99.200 -91.000 TRP6 117 1.020 15.699 16.874 23.394 -99.200 -91.000 PHE 121 1.000 10.006 24.150 27.651 -99.200 -91.000 PHE 128 1.000 12.124 33.213 27.118 -99.200 -91.000 PHE 137 1.000 1.099 31.934 31.921 -99.200 -91.000 TYR 151 0.840 14.927 27.071 16.797 -99.200 -91.000 PHE 154 1.000 7.840 29.442 26.887 -99.200 -91.000 PHE 174 1.000 15.593 31.630 18.080 -99.200 -91.000 TRP 176 1.040 13.013 38.881 25.161 -99.200 -91.000 TRP6 176 1.020 15.114 37.793 25.154 -99.200 -91.000 TYR 187 0.840 5.943 35.033 19.215 -99.200 -91.000 PHE 192 1.000 13.293 25.090 9.387 -99.200 -91.000 HIS 195 0.900 10.910 24.564 0.038 -99.200 -91.000 PHE 202 1.000 -1.836 31.706 13.069 -99.200 -91.000 PHE 211 1.000 10.774 34.925 15.847 -99.200 -91.000 TYR 217 0.840 20.748 35.450 22.964 -99.200 -91.000 TRP 219 1.040 17.939 41.371 16.335 -99.200 -91.000 TRP6 219 1.020 17.848 42.366 18.477 -99.200 -91.000 PHE 229 1.000 -4.647 36.348 10.753 -99.200 -91.000 TYR 256 0.840 -12.944 32.498 8.662 -99.200 -91.000 PHE 260 1.000 -0.848 33.323 7.097 -99.200 -91.000 TRP 263 1.040 5.536 33.914 -4.820 -99.200 -91.000 TRP6 263 1.020 3.402 34.020 -3.802 -99.200 -91.000 TRP 266 1.040 8.322 32.718 5.125 -99.200 -91.000 TRP6 266 1.020 5.994 32.506 4.887 -99.200 -91.000 PHE 284 1.000 -9.562 24.627 12.704 -99.200 -91.000 TYR 290 0.840 -5.336 10.405 5.423 -99.200 -91.000 TYR 291 0.840 0.810 13.249 1.650 -99.200 -91.000 TYR 299 0.840 -8.650 14.930 5.894 -99.200 -91.000 PHE 304 1.000 -15.191 17.582 18.644 -99.200 -91.000 PHE 305 1.000 -9.365 22.299 23.747 -99.200 -91.000 HIS 310 0.900 -11.727 11.143 33.365 -99.200 -91.000 TYR 316 0.840 -12.258 12.956 20.914 -99.200 -91.000 TYR 319 0.840 -15.911 17.486 10.963 -99.200 -91.000 PHE 328 1.000 -1.440 31.080 -0.859 -99.200 -91.000 HIS 329 0.900 -3.256 30.159 -9.304 -99.200 -91.000 HIS 330 0.900 3.677 36.714 -6.262 -99.200 -91.000 HIS 331 0.900 1.686 38.857 -9.336 -99.200 -91.000 HIS 332 0.900 -6.951 38.259 -14.305 -99.200 -91.000 HIS 333 0.900 -0.871 34.037 -13.939 -99.200 -91.000