============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. HIS 27 0.900 -6.823 8.765 0.926 -99.200 -91.000 TYR 31 0.840 -7.253 8.336 -9.522 -99.200 -91.000 TRP 32 1.040 -13.145 0.555 -9.450 -99.200 -91.000 TRP6 32 1.020 -12.797 -1.798 -9.727 -99.200 -91.000 TYR 33 0.840 -5.503 2.450 -12.683 -99.200 -91.000 HIS 39 0.900 4.587 -6.909 -19.300 -99.200 -91.000 HIS 45 0.900 -16.491 3.878 -12.969 -99.200 -91.000 TYR 46 0.840 -12.156 8.527 -14.811 -99.200 -91.000 TYR 48 0.840 -14.608 14.116 -8.985 -99.200 -91.000 TYR 62 0.840 -17.938 -0.011 -17.775 -99.200 -91.000 PHE 72 1.000 -17.830 2.509 -8.945 -99.200 -91.000 TYR 87 0.840 -12.611 -6.850 -13.808 -99.200 -91.000 PHE 88 1.000 -6.232 -3.024 -9.460 -99.200 -91.000 PHE 100 1.000 -2.264 4.412 1.201 -99.200 -91.000 PHE 101 1.000 -3.727 -2.099 -4.227 -99.200 -91.000 TYR 114 0.840 -20.885 -17.295 -31.977 -99.200 -91.000 TRP 150 1.040 22.982 -15.249 -11.189 -99.200 -91.000 TRP6 150 1.020 25.283 -15.872 -10.943 -99.200 -91.000 TYR 161 0.840 10.544 9.983 -22.251 -99.200 -91.000 PHE 166 1.000 7.611 13.715 -19.498 -99.200 -91.000 TYR 168 0.840 3.618 12.272 -11.152 -99.200 -91.000 PHE 169 1.000 8.201 10.013 -16.979 -99.200 -91.000 TRP 171 1.040 9.726 3.954 -12.555 -99.200 -91.000 TRP6 171 1.020 11.475 2.316 -12.533 -99.200 -91.000 TYR 172 0.840 0.816 3.066 -8.610 -99.200 -91.000 PHE 175 1.000 5.095 -6.947 -4.508 -99.200 -91.000 PHE 198 1.000 14.017 3.193 -6.105 -99.200 -91.000 PHE 201 1.000 21.296 5.817 -18.422 -99.200 -91.000 PHE 202 1.000 17.534 12.585 -19.350 -99.200 -91.000 HIS 212 0.900 22.182 0.823 -12.726 -99.200 -91.000 TYR 224 0.840 11.048 -3.548 -9.574 -99.200 -91.000 PHE 225 1.000 2.418 -3.171 -13.855 -99.200 -91.000 PHE 232 1.000 -4.373 13.420 -20.500 -99.200 -91.000 PHE 237 1.000 -1.502 0.907 -18.352 -99.200 -91.000 TYR 248 0.840 19.007 -16.374 2.343 -99.200 -91.000