============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 3 0.900 60.072 28.086 -15.660 -99.200 -91.000 PHE 4 1.000 61.247 33.018 -9.905 -99.200 -91.000 TYR 20 0.840 61.562 26.500 6.677 -99.200 -91.000 PHE 35 1.000 48.166 44.770 1.336 -99.200 -91.000 HIS 39 0.900 50.007 41.825 5.007 -99.200 -91.000 HIS 44 0.900 50.047 37.850 7.980 -99.200 -91.000 HIS 45 0.900 46.406 42.198 11.479 -99.200 -91.000 HIS 53 0.900 49.492 20.088 20.972 -99.200 -91.000 TYR 55 0.840 41.536 22.252 16.059 -99.200 -91.000 TYR 61 0.840 40.393 20.410 11.591 -99.200 -91.000 TRP 72 1.040 53.785 25.949 14.818 -99.200 -91.000 TRP6 72 1.020 54.237 27.546 13.129 -99.200 -91.000 TYR 73 0.840 58.026 22.400 20.991 -99.200 -91.000 HIS 80 0.900 66.888 36.873 14.548 -99.200 -91.000 HIS 81 0.900 62.774 37.272 13.800 -99.200 -91.000 PHE 84 1.000 54.492 26.348 21.952 -99.200 -91.000 PHE 92 1.000 35.933 28.693 30.854 -99.200 -91.000 PHE 100 1.000 36.182 24.343 21.344 -99.200 -91.000 HIS 111 0.900 43.804 11.655 17.648 -99.200 -91.000 TRP 127 1.040 44.660 27.994 35.426 -99.200 -91.000 TRP6 127 1.020 43.384 26.072 34.908 -99.200 -91.000 TYR 136 0.840 30.147 27.640 32.326 -99.200 -91.000 PHE 140 1.000 46.275 23.639 31.519 -99.200 -91.000 PHE 148 1.000 55.008 35.039 21.362 -99.200 -91.000 TYR 156 0.840 57.853 28.666 8.658 -99.200 -91.000 HIS 170 0.900 54.525 46.986 -0.401 -99.200 -91.000 PHE 176 1.000 45.837 33.301 -10.210 -99.200 -91.000 TYR 192 0.840 57.468 37.980 -11.980 -99.200 -91.000 TRP 204 1.040 42.500 40.667 -0.908 -99.200 -91.000 TRP6 204 1.020 43.495 40.933 1.225 -99.200 -91.000 TYR 221 0.840 31.801 35.698 8.617 -99.200 -91.000 PHE 227 1.000 46.976 42.697 22.449 -99.200 -91.000 PHE 228 1.000 39.838 44.503 26.804 -99.200 -91.000 TYR 235 0.840 43.044 37.947 35.020 -99.200 -91.000 PHE 241 1.000 44.247 33.679 33.013 -99.200 -91.000 PHE 244 1.000 40.878 33.074 27.656 -99.200 -91.000 TYR 253 0.840 32.987 35.822 24.217 -99.200 -91.000 TYR 254 0.840 40.074 34.476 19.635 -99.200 -91.000 PHE 256 1.000 46.095 34.602 22.140 -99.200 -91.000 PHE 259 1.000 52.167 35.602 26.130 -99.200 -91.000 TYR 268 0.840 31.054 37.075 20.438 -99.200 -91.000 HIS 269 0.900 36.522 31.173 16.594 -99.200 -91.000 PHE 271 1.000 29.007 40.146 15.611 -99.200 -91.000 PHE 284 1.000 38.947 47.167 19.495 -99.200 -91.000 TYR 287 0.840 31.748 47.876 12.361 -99.200 -91.000 PHE 297 1.000 35.100 35.336 28.328 -99.200 -91.000 TYR 301 0.840 31.786 33.548 31.573 -99.200 -91.000 TYR 317 0.840 37.956 34.473 12.832 -99.200 -91.000 HIS 324 0.900 35.436 20.700 9.291 -99.200 -91.000 PHE 325 1.000 41.936 24.483 8.655 -99.200 -91.000 HIS 330 0.900 41.569 24.431 -10.636 -99.200 -91.000 HIS 333 0.900 43.902 23.872 -14.861 -99.200 -91.000 PHE 342 1.000 44.052 27.412 5.618 -99.200 -91.000 HIS 345 0.900 39.466 25.818 12.470 -99.200 -91.000 PHE 347 1.000 50.321 31.686 12.337 -99.200 -91.000 PHE 349 1.000 45.264 22.823 12.597 -99.200 -91.000 HIS 368 0.900 51.459 15.892 6.519 -99.200 -91.000 PHE 373 1.000 42.017 19.761 6.581 -99.200 -91.000