============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. HIS 7 0.900 10.590 -2.381 71.692 -99.200 -91.000 HIS 11 0.900 -0.643 2.995 68.756 -99.200 -91.000 PHE 14 1.000 0.018 -2.509 56.681 -99.200 -91.000 PHE 16 1.000 5.331 -4.389 52.755 -99.200 -91.000 TYR 19 0.840 13.355 -10.572 51.970 -99.200 -91.000 TRP 32 1.040 7.591 -3.013 48.525 -99.200 -91.000 TRP6 32 1.020 9.137 -2.851 50.301 -99.200 -91.000 TRP 45 1.040 7.087 -4.839 65.270 -99.200 -91.000 TRP6 45 1.020 9.365 -4.494 65.825 -99.200 -91.000 HIS 52 0.900 11.054 -5.096 59.022 -99.200 -91.000 TRP 53 1.040 10.655 0.105 65.188 -99.200 -91.000 TRP6 53 1.020 8.486 0.599 65.998 -99.200 -91.000 TYR 65 0.840 18.093 5.373 54.353 -99.200 -91.000 TYR 68 0.840 26.719 10.099 60.626 -99.200 -91.000 HIS 70 0.900 19.739 9.634 67.659 -99.200 -91.000 PHE 71 1.000 16.930 6.293 62.942 -99.200 -91.000 PHE 77 1.000 21.046 -6.151 52.398 -99.200 -91.000 TYR 86 0.840 25.436 -5.367 53.522 -99.200 -91.000 PHE 88 1.000 28.488 -7.613 50.158 -99.200 -91.000 PHE 101 1.000 37.322 1.585 53.740 -99.200 -91.000 PHE 140 1.000 14.077 -5.228 28.224 -99.200 -91.000 TYR 144 0.840 18.989 -3.963 26.298 -99.200 -91.000 PHE 148 1.000 23.006 -1.781 28.182 -99.200 -91.000 PHE 153 1.000 30.642 -5.568 38.166 -99.200 -91.000 HIS 166 0.900 29.154 -19.714 41.490 -99.200 -91.000 TYR 169 0.840 21.539 -19.779 43.239 -99.200 -91.000 PHE 183 1.000 23.843 -11.019 53.132 -99.200 -91.000 TYR 191 0.840 32.875 -11.423 51.301 -99.200 -91.000 TYR 193 0.840 34.118 -15.360 40.810 -99.200 -91.000 PHE 246 1.000 14.688 2.204 36.504 -99.200 -91.000 PHE 249 1.000 10.338 -3.248 38.698 -99.200 -91.000 PHE 253 1.000 5.007 4.222 32.072 -99.200 -91.000 HIS 260 0.900 3.634 8.129 29.775 -99.200 -91.000 PHE 282 1.000 7.423 2.070 36.580 -99.200 -91.000 TYR 295 0.840 16.046 9.341 67.821 -99.200 -91.000 PHE 297 1.000 12.702 9.002 63.115 -99.200 -91.000 HIS 298 0.900 9.194 12.173 62.549 -99.200 -91.000 HIS 327 0.900 0.299 11.205 35.284 -99.200 -91.000 PHE 330 1.000 8.347 9.880 30.310 -99.200 -91.000 HIS 337 0.900 15.018 10.127 42.751 -99.200 -91.000 PHE 340 1.000 20.248 6.221 41.082 -99.200 -91.000 HIS 342 0.900 18.228 12.075 51.981 -99.200 -91.000 HIS 345 0.900 26.424 4.285 54.106 -99.200 -91.000 HIS 351 0.900 27.309 10.137 38.952 -99.200 -91.000 TRP 364 1.040 13.208 -1.166 22.710 -99.200 -91.000 TRP6 364 1.020 13.931 -3.398 23.065 -99.200 -91.000 PHE 371 1.000 8.629 -1.027 23.431 -99.200 -91.000 HIS 381 0.900 6.022 -5.732 38.758 -99.200 -91.000 TRP 396 1.040 9.786 -5.815 17.431 -99.200 -91.000 TRP6 396 1.020 10.759 -6.749 19.372 -99.200 -91.000