============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 11 1.000 -1.228 42.580 58.807 -99.200 -91.000 PHE 14 1.000 -13.158 35.608 49.995 -99.200 -91.000 HIS 15 0.900 -11.841 40.796 44.522 -99.200 -91.000 TYR 21 0.840 -10.051 34.689 37.100 -99.200 -91.000 PHE 27 1.000 -16.095 27.909 34.780 -99.200 -91.000 TYR 30 0.840 -12.323 31.276 47.189 -99.200 -91.000 TYR 34 0.840 -2.246 34.083 56.915 -99.200 -91.000 TRP 47 1.040 5.623 43.948 55.896 -99.200 -91.000 TRP6 47 1.020 3.321 43.813 56.402 -99.200 -91.000 TRP 53 1.040 -10.411 26.463 53.040 -99.200 -91.000 TRP6 53 1.020 -10.922 25.390 55.066 -99.200 -91.000 HIS 58 0.900 -5.922 33.784 61.369 -99.200 -91.000 PHE 61 1.000 1.645 31.753 59.271 -99.200 -91.000 PHE 68 1.000 9.902 27.042 66.379 -99.200 -91.000 TRP 87 1.040 6.040 21.592 63.523 -99.200 -91.000 TRP6 87 1.020 6.248 23.734 64.518 -99.200 -91.000 HIS 88 0.900 1.062 25.468 57.638 -99.200 -91.000 TRP 115 1.040 19.311 36.251 48.551 -99.200 -91.000 TRP6 115 1.020 17.322 36.404 47.268 -99.200 -91.000 TYR 119 0.840 24.968 36.558 37.762 -99.200 -91.000 TYR 126 0.840 4.699 32.900 31.748 -99.200 -91.000 PHE 129 1.000 -4.007 36.649 28.913 -99.200 -91.000 TYR 132 0.840 -10.688 26.117 29.384 -99.200 -91.000 TRP 138 1.040 -15.192 28.794 25.675 -99.200 -91.000 TRP6 138 1.020 -12.907 28.222 25.487 -99.200 -91.000 PHE 154 1.000 2.085 41.670 29.943 -99.200 -91.000 PHE 166 1.000 -6.577 18.186 19.247 -99.200 -91.000 HIS 172 0.900 -8.703 29.678 23.894 -99.200 -91.000 HIS 178 0.900 -6.104 31.818 12.705 -99.200 -91.000 TYR 194 0.840 -4.427 17.418 26.835 -99.200 -91.000 PHE 200 1.000 2.685 12.529 18.663 -99.200 -91.000 TRP 202 1.040 -2.874 19.862 22.140 -99.200 -91.000 TRP6 202 1.020 -3.948 21.920 21.564 -99.200 -91.000 TYR 205 0.840 -3.858 21.668 14.970 -99.200 -91.000 PHE 206 1.000 2.427 21.582 20.492 -99.200 -91.000 TRP 209 1.040 0.249 26.833 15.499 -99.200 -91.000 TRP6 209 1.020 -0.962 25.756 17.256 -99.200 -91.000 TRP 214 1.040 6.346 26.550 29.102 -99.200 -91.000 TRP6 214 1.020 7.515 28.604 29.505 -99.200 -91.000 PHE 221 1.000 5.182 16.961 36.787 -99.200 -91.000 TYR 227 0.840 5.484 15.586 32.641 -99.200 -91.000 TYR 250 0.840 11.453 21.375 40.765 -99.200 -91.000 HIS 268 0.900 2.404 26.055 45.005 -99.200 -91.000 PHE 275 1.000 11.766 30.494 43.584 -99.200 -91.000 TYR 284 0.840 25.064 24.476 40.189 -99.200 -91.000 PHE 285 1.000 20.257 17.361 37.237 -99.200 -91.000 HIS 292 0.900 2.902 27.851 37.935 -99.200 -91.000 TYR 294 0.840 -4.198 31.417 39.897 -99.200 -91.000 TYR 302 0.840 11.469 38.231 49.355 -99.200 -91.000 PHE 305 1.000 13.749 41.956 45.315 -99.200 -91.000 TRP 313 1.040 18.273 30.760 29.033 -99.200 -91.000 TRP6 313 1.020 18.287 29.672 26.918 -99.200 -91.000 HIS 320 0.900 21.295 37.300 28.580 -99.200 -91.000 TRP 326 1.040 2.514 40.759 36.094 -99.200 -91.000 TRP6 326 1.020 4.219 41.351 37.626 -99.200 -91.000 PHE 333 1.000 -6.075 39.920 47.658 -99.200 -91.000 HIS 347 0.900 12.747 48.532 33.667 -99.200 -91.000 TYR 366 0.840 -9.576 44.133 48.187 -99.200 -91.000 TRP 368 1.040 -11.465 35.134 55.635 -99.200 -91.000 TRP6 368 1.020 -10.642 33.662 57.317 -99.200 -91.000 TYR 373 0.840 -17.349 31.107 47.223 -99.200 -91.000