============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. TYR 3 0.840 -9.793 72.681 8.631 -99.200 -91.000 PHE 4 1.000 -11.393 64.102 12.708 -99.200 -91.000 PHE 13 1.000 -2.031 38.464 -6.809 -99.200 -91.000 TRP 14 1.040 -0.547 36.450 -10.147 -99.200 -91.000 TRP6 14 1.020 -1.588 34.395 -9.600 -99.200 -91.000 PHE 17 1.000 4.193 32.315 -14.775 -99.200 -91.000 TYR 27 0.840 3.634 42.621 -1.674 -99.200 -91.000 PHE 29 1.000 4.270 48.133 3.327 -99.200 -91.000 HIS 31 0.900 2.635 57.014 9.176 -99.200 -91.000 PHE 34 1.000 8.658 58.346 2.287 -99.200 -91.000 TYR 51 0.840 -3.718 50.028 -6.711 -99.200 -91.000 HIS 64 0.900 14.249 38.033 -3.869 -99.200 -91.000 TYR 65 0.840 19.472 43.712 -6.170 -99.200 -91.000 HIS 66 0.900 15.511 34.821 -7.352 -99.200 -91.000 HIS 67 0.900 15.470 37.884 -14.205 -99.200 -91.000 HIS 69 0.900 10.534 39.103 -5.301 -99.200 -91.000 TYR 78 0.840 14.075 53.479 -20.136 -99.200 -91.000 TYR 96 0.840 16.492 53.970 0.895 -99.200 -91.000 HIS 98 0.900 20.977 42.024 -1.700 -99.200 -91.000 PHE 100 1.000 25.433 41.173 1.455 -99.200 -91.000 PHE 105 1.000 23.631 49.628 -4.436 -99.200 -91.000 HIS 106 0.900 26.666 50.370 -12.075 -99.200 -91.000 HIS 110 0.900 18.743 56.729 -16.466 -99.200 -91.000 HIS 113 0.900 16.224 61.273 -15.018 -99.200 -91.000 TYR 119 0.840 18.232 46.316 2.084 -99.200 -91.000 PHE 130 1.000 6.186 53.715 5.623 -99.200 -91.000 PHE 134 1.000 16.482 45.960 5.720 -99.200 -91.000 HIS 139 0.900 14.357 32.896 -2.806 -99.200 -91.000 PHE 144 1.000 19.686 40.855 3.498 -99.200 -91.000 TYR 156 0.840 7.827 41.336 0.991 -99.200 -91.000 TYR 162 0.840 9.999 27.156 10.073 -99.200 -91.000 PHE 166 1.000 10.836 34.416 7.810 -99.200 -91.000 PHE 169 1.000 12.300 40.348 10.661 -99.200 -91.000 PHE 176 1.000 4.727 36.203 8.288 -99.200 -91.000 TYR 182 0.840 -1.653 24.694 -3.943 -99.200 -91.000 HIS 184 0.900 -0.033 18.690 -2.531 -99.200 -91.000 HIS 192 0.900 9.745 30.175 -3.488 -99.200 -91.000 HIS 213 0.900 7.129 34.367 -4.705 -99.200 -91.000 HIS 216 0.900 2.046 31.567 -11.720 -99.200 -91.000 PHE 231 1.000 -2.874 32.952 12.237 -99.200 -91.000 HIS 234 0.900 -9.405 38.141 11.696 -99.200 -91.000 HIS 239 0.900 -7.913 40.869 -3.195 -99.200 -91.000 TYR 242 0.840 -5.970 42.692 1.808 -99.200 -91.000 TRP 244 1.040 -3.683 45.340 7.509 -99.200 -91.000 TRP6 244 1.020 -2.180 46.839 8.549 -99.200 -91.000