============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 78 rings ring int. center anis. iso. PHE 1 1.000 37.374 47.095 -17.634 -99.200 -91.000 HIS 8 0.900 43.271 49.960 -6.266 -99.200 -91.000 TYR 15 0.840 35.144 48.566 6.148 -99.200 -91.000 PHE 31 1.000 16.201 65.037 7.464 -99.200 -91.000 PHE 39 1.000 19.919 66.382 -6.210 -99.200 -91.000 TRP 63 1.040 27.888 51.120 5.737 -99.200 -91.000 TRP6 63 1.020 29.590 51.345 4.117 -99.200 -91.000 PHE 73 1.000 14.947 48.170 -14.206 -99.200 -91.000 TRP 87 1.040 6.134 51.835 -20.515 -99.200 -91.000 TRP6 87 1.020 5.500 50.072 -19.094 -99.200 -91.000 PHE 89 1.000 15.962 49.668 -18.532 -99.200 -91.000 TRP 90 1.040 11.764 56.476 -20.245 -99.200 -91.000 TRP6 90 1.020 12.183 58.765 -19.838 -99.200 -91.000 PHE 102 1.000 17.053 52.193 -11.960 -99.200 -91.000 PHE 103 1.000 21.986 44.826 -7.693 -99.200 -91.000 TRP 106 1.040 21.087 52.148 -19.171 -99.200 -91.000 TRP6 106 1.020 19.573 52.869 -17.494 -99.200 -91.000 TYR 107 0.840 25.489 51.406 -19.311 -99.200 -91.000 TYR 111 0.840 22.370 37.263 -21.569 -99.200 -91.000 HIS 117 0.900 21.242 36.077 -26.871 -99.200 -91.000 PHE 133 1.000 17.095 56.501 -19.995 -99.200 -91.000 PHE 144 1.000 26.726 59.170 -7.243 -99.200 -91.000 PHE 146 1.000 29.547 53.757 -7.616 -99.200 -91.000 TRP 147 1.040 33.596 47.071 -14.681 -99.200 -91.000 TRP6 147 1.020 32.430 46.272 -16.548 -99.200 -91.000 PHE 148 1.000 30.486 47.262 -7.199 -99.200 -91.000 HIS 149 0.900 38.179 44.610 -13.779 -99.200 -91.000 TRP 164 1.040 30.084 35.617 -15.221 -99.200 -91.000 TRP6 164 1.020 31.314 37.446 -15.942 -99.200 -91.000 TYR 170 0.840 37.838 38.746 -16.838 -99.200 -91.000 PHE 173 1.000 30.427 41.437 -18.573 -99.200 -91.000 HIS 175 0.900 36.760 43.386 -27.664 -99.200 -91.000 TYR 176 0.840 31.849 42.703 -27.598 -99.200 -91.000 TYR 188 0.840 26.783 64.186 -19.103 -99.200 -91.000 TRP 191 1.040 30.447 53.656 -17.241 -99.200 -91.000 TRP6 191 1.020 29.349 51.888 -16.141 -99.200 -91.000 TYR 192 0.840 32.535 57.773 -10.131 -99.200 -91.000 TYR 201 0.840 39.776 50.059 -3.271 -99.200 -91.000 TYR 234 0.840 -14.765 74.421 -50.800 -99.200 -91.000 TYR 240 0.840 -17.658 65.436 -43.211 -99.200 -91.000 PHE 260 1.000 -3.098 48.306 -34.825 -99.200 -91.000 HIS 263 0.900 3.244 47.253 -37.240 -99.200 -91.000 PHE 269 1.000 -5.575 64.206 -33.616 -99.200 -91.000 TYR 293 0.840 -11.580 55.062 -28.827 -99.200 -91.000 HIS 294 0.900 -5.629 55.759 -22.289 -99.200 -91.000 TYR 310 0.840 8.270 67.615 -21.529 -99.200 -91.000 TRP 312 1.040 8.018 58.739 -14.872 -99.200 -91.000 TRP6 312 1.020 5.963 59.273 -13.840 -99.200 -91.000 PHE 314 1.000 4.313 64.190 -22.560 -99.200 -91.000 TRP 315 1.040 9.375 57.189 -22.649 -99.200 -91.000 TRP6 315 1.020 9.469 55.296 -24.061 -99.200 -91.000 HIS 317 0.900 -0.955 58.689 -19.999 -99.200 -91.000 PHE 324 1.000 -5.737 55.236 -32.763 -99.200 -91.000 PHE 327 1.000 0.112 60.317 -26.070 -99.200 -91.000 TRP 331 1.040 6.061 63.807 -27.886 -99.200 -91.000 TRP6 331 1.020 4.485 62.064 -27.748 -99.200 -91.000 TYR 332 0.840 6.239 67.038 -31.159 -99.200 -91.000 PHE 343 1.000 3.769 78.234 -18.521 -99.200 -91.000 TRP 349 1.040 12.626 76.983 -25.570 -99.200 -91.000 TRP6 349 1.020 13.393 77.583 -27.717 -99.200 -91.000 TYR 353 0.840 13.008 72.205 -31.072 -99.200 -91.000 PHE 359 1.000 8.361 59.551 -26.346 -99.200 -91.000 TYR 366 0.840 7.924 46.952 -28.703 -99.200 -91.000 PHE 373 1.000 -3.160 63.599 -37.998 -99.200 -91.000 TRP 374 1.040 -0.051 73.545 -36.630 -99.200 -91.000 TRP6 374 1.020 0.078 74.080 -34.327 -99.200 -91.000 PHE 385 1.000 -10.717 81.873 -29.727 -99.200 -91.000 TYR 393 0.840 -25.881 73.249 -25.307 -99.200 -91.000 TYR 396 0.840 -19.387 74.427 -27.891 -99.200 -91.000 TRP 403 1.040 -11.038 86.269 -25.770 -99.200 -91.000 TRP6 403 1.020 -11.390 86.953 -28.014 -99.200 -91.000 TRP 409 1.040 -1.355 83.759 -35.690 -99.200 -91.000 TRP6 409 1.020 -3.290 82.454 -35.513 -99.200 -91.000 TYR 412 0.840 1.409 79.324 -29.219 -99.200 -91.000 TRP 429 1.040 5.724 67.631 -36.513 -99.200 -91.000 TRP6 429 1.020 3.838 67.896 -35.119 -99.200 -91.000 PHE 439 1.000 -8.433 69.694 -47.097 -99.200 -91.000 TYR 456 0.840 -1.033 46.677 -41.425 -99.200 -91.000