============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 81 rings ring int. center anis. iso. PHE 12 1.000 11.957 59.591 -1.661 -99.200 -91.000 PHE 21 1.000 20.173 66.480 0.244 -99.200 -91.000 PHE 27 1.000 14.045 64.978 -0.718 -99.200 -91.000 TYR 43 0.840 10.758 67.980 -9.996 -99.200 -91.000 PHE 52 1.000 14.466 72.186 -11.428 -99.200 -91.000 HIS 56 0.900 17.209 78.129 -5.608 -99.200 -91.000 PHE 57 1.000 11.176 72.379 -6.772 -99.200 -91.000 PHE 62 1.000 11.004 68.875 -0.366 -99.200 -91.000 TYR 67 0.840 26.492 67.086 23.195 -99.200 -91.000 HIS 78 0.900 29.934 58.720 26.877 -99.200 -91.000 TRP 83 1.040 20.580 56.474 29.822 -99.200 -91.000 TRP6 83 1.020 20.560 54.878 28.072 -99.200 -91.000 TRP 96 1.040 1.790 67.434 3.931 -99.200 -91.000 TRP6 96 1.020 1.435 69.767 3.994 -99.200 -91.000 TYR 106 0.840 10.907 59.249 20.019 -99.200 -91.000 PHE 113 1.000 20.531 53.824 12.238 -99.200 -91.000 TYR 117 0.840 15.533 52.723 13.818 -99.200 -91.000 TYR 118 0.840 9.062 45.684 18.052 -99.200 -91.000 TRP 119 1.040 16.397 44.698 16.481 -99.200 -91.000 TRP6 119 1.020 17.773 42.798 16.642 -99.200 -91.000 TYR 122 0.840 14.202 43.316 26.074 -99.200 -91.000 PHE 123 1.000 18.387 43.473 22.889 -99.200 -91.000 HIS 133 0.900 17.576 57.244 34.208 -99.200 -91.000 TRP 134 1.040 12.615 50.573 37.147 -99.200 -91.000 TRP6 134 1.020 12.281 48.665 35.815 -99.200 -91.000 PHE 144 1.000 8.574 50.630 21.070 -99.200 -91.000 HIS 146 0.900 -0.101 56.416 19.794 -99.200 -91.000 TYR 151 0.840 1.187 54.060 13.169 -99.200 -91.000 HIS 153 0.900 2.766 47.283 11.484 -99.200 -91.000 TYR 161 0.840 11.930 56.473 6.344 -99.200 -91.000 TYR 162 0.840 12.339 52.835 9.275 -99.200 -91.000 PHE 170 1.000 13.948 41.330 21.376 -99.200 -91.000 PHE 171 1.000 3.957 45.971 23.602 -99.200 -91.000 HIS 181 0.900 9.639 50.129 39.036 -99.200 -91.000 TYR 190 0.840 1.181 48.761 28.568 -99.200 -91.000 TYR 198 0.840 -0.103 34.916 18.621 -99.200 -91.000 TYR 200 0.840 2.443 43.087 11.711 -99.200 -91.000 TRP 201 1.040 4.699 39.787 14.921 -99.200 -91.000 TRP6 201 1.020 6.555 39.867 13.457 -99.200 -91.000 TYR 229 0.840 12.263 38.727 11.100 -99.200 -91.000 TRP 230 1.040 5.049 39.746 3.555 -99.200 -91.000 TRP6 230 1.020 5.700 38.521 1.650 -99.200 -91.000 TRP 241 1.040 14.603 55.864 -5.079 -99.200 -91.000 TRP6 241 1.020 12.370 55.128 -4.830 -99.200 -91.000 TYR 260 0.840 13.249 47.041 -6.062 -99.200 -91.000 TRP 271 1.040 20.153 39.462 12.510 -99.200 -91.000 TRP6 271 1.020 21.842 37.827 12.565 -99.200 -91.000 PHE 273 1.000 20.311 44.832 3.389 -99.200 -91.000 TRP 277 1.040 18.907 37.928 6.202 -99.200 -91.000 TRP6 277 1.020 17.621 36.585 7.644 -99.200 -91.000 PHE 302 1.000 8.544 28.615 23.748 -99.200 -91.000 TYR 324 0.840 -2.801 33.932 23.943 -99.200 -91.000 TYR 338 0.840 9.612 21.089 10.139 -99.200 -91.000 TRP 340 1.040 19.128 20.010 16.386 -99.200 -91.000 TRP6 340 1.020 20.703 21.132 17.731 -99.200 -91.000 TRP 346 1.040 24.969 25.031 13.312 -99.200 -91.000 TRP6 346 1.020 27.256 24.599 13.089 -99.200 -91.000 TYR 347 0.840 18.183 25.006 18.914 -99.200 -91.000 TYR 350 0.840 12.350 23.931 6.724 -99.200 -91.000 HIS 355 0.900 10.193 22.444 0.220 -99.200 -91.000 PHE 367 1.000 17.462 35.982 19.127 -99.200 -91.000 TYR 370 0.840 16.693 36.607 25.037 -99.200 -91.000 HIS 389 0.900 32.564 26.255 14.582 -99.200 -91.000 TRP 407 1.040 22.838 43.271 11.184 -99.200 -91.000 TRP6 407 1.020 22.462 42.991 13.498 -99.200 -91.000 TRP 413 1.040 25.828 43.851 14.629 -99.200 -91.000 TRP6 413 1.020 24.864 45.934 14.042 -99.200 -91.000 TRP 418 1.040 20.630 40.873 27.649 -99.200 -91.000 TRP6 418 1.020 21.792 40.933 29.696 -99.200 -91.000 TYR 427 0.840 18.517 26.043 28.179 -99.200 -91.000 TRP 438 1.040 34.506 39.242 32.706 -99.200 -91.000 TRP6 438 1.020 35.597 41.127 33.605 -99.200 -91.000 HIS 439 0.900 36.710 36.879 25.421 -99.200 -91.000 PHE 440 1.000 29.605 44.055 23.079 -99.200 -91.000 HIS 446 0.900 41.625 48.535 23.273 -99.200 -91.000 TYR 448 0.840 34.255 56.097 27.597 -99.200 -91.000 TYR 458 0.840 31.671 48.296 20.261 -99.200 -91.000 TYR 472 0.840 23.872 51.881 8.450 -99.200 -91.000 PHE 478 1.000 23.575 52.536 17.425 -99.200 -91.000 TRP 480 1.040 22.086 47.870 19.356 -99.200 -91.000 TRP6 480 1.020 20.562 46.686 17.997 -99.200 -91.000