============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 72 rings ring int. center anis. iso. PHE 7 1.000 -31.679 -8.602 -54.778 -99.200 -91.000 TYR 12 0.840 -38.595 -14.571 -44.289 -99.200 -91.000 PHE 15 1.000 -35.590 -22.337 -43.070 -99.200 -91.000 HIS 31 0.900 -24.515 -34.288 -26.670 -99.200 -91.000 TYR 46 0.840 -36.208 -20.766 -28.430 -99.200 -91.000 HIS 53 0.900 -32.999 -33.614 -32.112 -99.200 -91.000 TYR 71 0.840 -20.183 0.393 -21.949 -99.200 -91.000 TRP 78 1.040 -24.861 5.997 -20.079 -99.200 -91.000 TRP6 78 1.020 -23.375 5.013 -21.635 -99.200 -91.000 TYR 79 0.840 -30.037 1.067 -24.762 -99.200 -91.000 HIS 91 0.900 -34.555 -8.051 -42.302 -99.200 -91.000 TYR 97 0.840 -36.962 -17.132 -32.853 -99.200 -91.000 PHE 101 1.000 -37.124 -15.428 -27.168 -99.200 -91.000 PHE 108 1.000 -31.912 3.523 -36.092 -99.200 -91.000 TRP 116 1.040 -27.169 20.231 -38.862 -99.200 -91.000 TRP6 116 1.020 -27.782 22.330 -39.751 -99.200 -91.000 TYR 117 0.840 -27.472 15.365 -46.892 -99.200 -91.000 PHE 118 1.000 -18.930 20.761 -42.797 -99.200 -91.000 TYR 138 0.840 -21.959 15.173 -54.409 -99.200 -91.000 TYR 153 0.840 -28.196 1.792 -55.929 -99.200 -91.000 TYR 171 0.840 -27.906 -14.351 -67.673 -99.200 -91.000 TYR 176 0.840 -26.128 -7.180 -63.821 -99.200 -91.000 TYR 179 0.840 -20.801 -5.990 -64.696 -99.200 -91.000 TYR 184 0.840 -25.400 -1.865 -62.774 -99.200 -91.000 TYR 209 0.840 -19.132 3.705 -55.358 -99.200 -91.000 TYR 210 0.840 -13.170 -2.388 -51.642 -99.200 -91.000 PHE 213 1.000 -25.045 -3.394 -58.874 -99.200 -91.000 HIS 219 0.900 -27.757 -0.991 -47.810 -99.200 -91.000 PHE 223 1.000 -30.019 0.418 -44.889 -99.200 -91.000 TYR 225 0.840 -36.879 -0.387 -53.641 -99.200 -91.000 PHE 229 1.000 -34.808 0.151 -41.932 -99.200 -91.000 TYR 244 0.840 -27.714 -17.448 -21.130 -99.200 -91.000 HIS 252 0.900 -21.921 -26.245 -21.000 -99.200 -91.000 PHE 253 1.000 -22.653 -17.655 -21.501 -99.200 -91.000 TYR 271 0.840 -15.671 -27.444 -23.503 -99.200 -91.000 TYR 285 0.840 -26.525 -35.542 -36.686 -99.200 -91.000 PHE 300 1.000 -13.550 -27.813 -38.279 -99.200 -91.000 HIS 310 0.900 -9.700 -20.223 -52.224 -99.200 -91.000 HIS 316 0.900 -13.166 -7.761 -48.012 -99.200 -91.000 TYR 317 0.840 -16.320 -11.794 -42.225 -99.200 -91.000 PHE 324 1.000 -21.675 3.331 -29.673 -99.200 -91.000 PHE 331 1.000 -24.245 18.256 -29.575 -99.200 -91.000 TRP 332 1.040 -29.243 15.092 -30.342 -99.200 -91.000 TRP6 332 1.020 -27.593 14.464 -28.771 -99.200 -91.000 HIS 338 0.900 -36.464 16.085 -31.071 -99.200 -91.000 PHE 350 1.000 -22.941 7.957 -43.728 -99.200 -91.000 TYR 352 0.840 -26.763 6.260 -38.302 -99.200 -91.000 TYR 353 0.840 -27.781 13.664 -34.857 -99.200 -91.000 HIS 356 0.900 -32.465 4.716 -27.322 -99.200 -91.000 PHE 358 1.000 -30.535 5.753 -22.604 -99.200 -91.000 TYR 368 0.840 -22.422 2.027 -38.611 -99.200 -91.000 PHE 376 1.000 -9.058 8.980 -40.843 -99.200 -91.000 PHE 377 1.000 -12.721 7.399 -36.978 -99.200 -91.000 PHE 382 1.000 -12.352 5.772 -25.588 -99.200 -91.000 PHE 390 1.000 -15.535 15.274 -27.874 -99.200 -91.000 HIS 397 0.900 -25.098 18.742 -34.588 -99.200 -91.000 PHE 407 1.000 -23.096 21.535 -24.363 -99.200 -91.000 TYR 409 0.840 -18.623 9.925 -20.628 -99.200 -91.000 TRP 416 1.040 -18.748 -4.246 -34.189 -99.200 -91.000 TRP6 416 1.020 -19.136 -5.955 -32.604 -99.200 -91.000 TYR 421 0.840 -13.898 -14.542 -28.127 -99.200 -91.000 PHE 429 1.000 -20.198 -13.969 -49.810 -99.200 -91.000 TYR 432 0.840 -15.941 -13.096 -61.285 -99.200 -91.000 PHE 434 1.000 -23.394 -12.507 -52.669 -99.200 -91.000 HIS 436 0.900 -14.535 -20.006 -56.661 -99.200 -91.000 PHE 437 1.000 -14.563 -18.245 -52.450 -99.200 -91.000 TYR 449 0.840 -25.619 -30.996 -40.727 -99.200 -91.000 PHE 450 1.000 -18.957 -25.796 -41.246 -99.200 -91.000 TYR 454 0.840 -19.495 -18.553 -42.403 -99.200 -91.000 HIS 459 0.900 -23.225 -12.133 -47.238 -99.200 -91.000 TRP 461 1.040 -29.577 -6.722 -43.504 -99.200 -91.000 TRP6 461 1.020 -30.257 -4.739 -42.413 -99.200 -91.000