============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 83 rings ring int. center anis. iso. HIS 3 0.900 60.994 24.150 141.982 -99.200 -91.000 PHE 8 1.000 56.166 34.834 127.139 -99.200 -91.000 TYR 13 0.840 59.559 52.164 117.007 -99.200 -91.000 PHE 14 1.000 51.861 50.856 121.458 -99.200 -91.000 PHE 29 1.000 52.605 53.668 129.157 -99.200 -91.000 TRP 52 1.040 56.886 56.543 128.760 -99.200 -91.000 TRP6 52 1.020 56.501 57.044 131.044 -99.200 -91.000 TYR 68 0.840 48.587 32.245 134.499 -99.200 -91.000 HIS 72 0.900 52.886 36.478 122.987 -99.200 -91.000 PHE 76 1.000 48.830 43.098 118.701 -99.200 -91.000 TYR 90 0.840 47.153 65.457 123.892 -99.200 -91.000 PHE 98 1.000 58.294 38.431 122.266 -99.200 -91.000 HIS 106 0.900 68.626 17.531 131.759 -99.200 -91.000 TYR 115 0.840 58.556 33.785 112.245 -99.200 -91.000 TYR 158 0.840 60.163 10.212 128.839 -99.200 -91.000 HIS 160 0.900 55.287 5.784 130.351 -99.200 -91.000 TRP 161 1.040 53.360 -3.608 127.557 -99.200 -91.000 TRP6 161 1.020 53.499 -5.147 129.346 -99.200 -91.000 TRP 165 1.040 41.848 -10.575 131.147 -99.200 -91.000 TRP6 165 1.020 42.157 -12.065 129.343 -99.200 -91.000 HIS 172 0.900 51.490 -21.253 122.648 -99.200 -91.000 PHE 174 1.000 52.791 -24.009 112.602 -99.200 -91.000 TRP 187 1.040 48.594 -21.226 102.607 -99.200 -91.000 TRP6 187 1.020 47.322 -20.823 104.542 -99.200 -91.000 TRP 197 1.040 54.711 -9.810 102.863 -99.200 -91.000 TRP6 197 1.020 55.957 -11.823 102.617 -99.200 -91.000 HIS 199 0.900 48.347 -11.449 101.866 -99.200 -91.000 PHE 207 1.000 45.298 -10.822 105.191 -99.200 -91.000 PHE 210 1.000 42.157 -13.794 110.939 -99.200 -91.000 TYR 224 0.840 30.956 0.775 116.011 -99.200 -91.000 PHE 229 1.000 36.560 6.204 107.729 -99.200 -91.000 TRP 235 1.040 51.260 18.328 102.515 -99.200 -91.000 TRP6 235 1.020 52.650 16.758 103.605 -99.200 -91.000 TRP 238 1.040 48.279 12.882 107.684 -99.200 -91.000 TRP6 238 1.020 49.758 12.195 105.972 -99.200 -91.000 HIS 243 0.900 48.248 11.583 112.467 -99.200 -91.000 TYR 248 0.840 56.237 16.273 108.634 -99.200 -91.000 TYR 252 0.840 56.177 3.602 101.563 -99.200 -91.000 TYR 253 0.840 57.041 12.264 102.745 -99.200 -91.000 TYR 264 0.840 56.545 18.822 82.824 -99.200 -91.000 TRP 265 1.040 54.352 14.006 82.316 -99.200 -91.000 TRP6 265 1.020 55.664 13.409 84.181 -99.200 -91.000 TYR 271 0.840 67.372 7.987 80.952 -99.200 -91.000 TYR 272 0.840 60.829 1.602 79.652 -99.200 -91.000 HIS 276 0.900 65.091 -1.341 76.383 -99.200 -91.000 TYR 296 0.840 51.682 6.727 110.051 -99.200 -91.000 PHE 302 1.000 34.452 9.876 110.207 -99.200 -91.000 TRP 303 1.040 37.976 12.308 112.665 -99.200 -91.000 TRP6 303 1.020 36.601 13.077 114.424 -99.200 -91.000 TYR 305 0.840 30.200 12.264 105.708 -99.200 -91.000 PHE 321 1.000 32.156 -1.183 109.070 -99.200 -91.000 HIS 328 0.900 50.341 1.766 100.920 -99.200 -91.000 TYR 330 0.840 61.182 3.771 104.297 -99.200 -91.000 HIS 336 0.900 61.007 -6.396 109.573 -99.200 -91.000 PHE 344 1.000 48.850 -0.933 108.373 -99.200 -91.000 HIS 345 0.900 45.719 -5.468 102.608 -99.200 -91.000 TRP 351 1.040 34.099 5.293 120.245 -99.200 -91.000 TRP6 351 1.020 35.759 3.700 119.721 -99.200 -91.000 HIS 366 0.900 38.944 -2.222 125.500 -99.200 -91.000 TYR 369 0.840 38.274 -5.635 119.153 -99.200 -91.000 HIS 371 0.900 32.127 -14.456 121.467 -99.200 -91.000 PHE 373 1.000 41.094 -10.615 119.502 -99.200 -91.000 TRP 381 1.040 43.516 -12.955 124.095 -99.200 -91.000 TRP6 381 1.020 42.535 -10.964 124.907 -99.200 -91.000 TRP 389 1.040 45.467 6.508 118.279 -99.200 -91.000 TRP6 389 1.020 45.214 7.706 116.253 -99.200 -91.000 PHE 390 1.000 46.167 10.967 121.438 -99.200 -91.000 TYR 410 0.840 42.541 -5.999 122.808 -99.200 -91.000 TYR 416 0.840 58.066 -16.771 114.461 -99.200 -91.000 TRP 423 1.040 54.134 -12.530 124.608 -99.200 -91.000 TRP6 423 1.020 52.021 -13.104 125.505 -99.200 -91.000 PHE 426 1.000 46.098 -9.639 118.934 -99.200 -91.000 TYR 436 0.840 41.781 12.541 115.309 -99.200 -91.000 PHE 440 1.000 40.195 16.625 111.188 -99.200 -91.000 TRP 451 1.040 36.071 13.701 125.572 -99.200 -91.000 TRP6 451 1.020 37.264 12.264 127.012 -99.200 -91.000 TRP 462 1.040 42.978 -9.485 114.215 -99.200 -91.000 TRP6 462 1.020 40.721 -10.140 114.425 -99.200 -91.000 PHE 466 1.000 43.640 -19.152 113.448 -99.200 -91.000 TRP 477 1.040 43.671 -23.541 111.349 -99.200 -91.000 TRP6 477 1.020 42.894 -22.939 109.213 -99.200 -91.000 PHE 481 1.000 39.695 -19.168 111.404 -99.200 -91.000 PHE 494 1.000 52.897 -20.179 90.797 -99.200 -91.000