============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TYR 5 0.840 22.066 -2.605 27.221 -99.200 -91.000 TYR 6 0.840 14.950 2.715 20.757 -99.200 -91.000 PHE 7 1.000 18.153 -0.956 16.728 -99.200 -91.000 PHE 20 1.000 16.130 5.969 33.649 -99.200 -91.000 TYR 22 0.840 10.089 15.343 37.179 -99.200 -91.000 TYR 27 0.840 19.865 7.150 31.359 -99.200 -91.000 PHE 32 1.000 21.665 -2.010 20.494 -99.200 -91.000 PHE 39 1.000 22.958 -3.129 9.591 -99.200 -91.000 PHE 42 1.000 18.191 -5.562 17.967 -99.200 -91.000 PHE 45 1.000 20.667 -5.757 23.936 -99.200 -91.000 PHE 53 1.000 7.964 -10.075 24.887 -99.200 -91.000 TYR 75 0.840 10.186 -1.411 37.915 -99.200 -91.000 TYR 80 0.840 12.705 6.040 41.000 -99.200 -91.000 PHE 91 1.000 -9.015 5.009 33.632 -99.200 -91.000 TYR 92 0.840 -9.693 10.268 35.371 -99.200 -91.000 PHE 97 1.000 2.551 5.891 27.910 -99.200 -91.000 HIS 104 0.900 4.762 10.072 19.684 -99.200 -91.000 TYR 105 0.840 0.549 2.949 14.527 -99.200 -91.000 PHE 107 1.000 4.950 13.261 14.086 -99.200 -91.000 PHE 117 1.000 -0.685 13.809 12.122 -99.200 -91.000 TRP 125 1.040 -6.534 11.781 18.068 -99.200 -91.000 TRP6 125 1.020 -6.528 10.257 19.886 -99.200 -91.000 TYR 128 0.840 -10.289 13.552 20.615 -99.200 -91.000 PHE 129 1.000 -3.669 14.068 23.911 -99.200 -91.000 HIS 137 0.900 -8.474 24.177 38.904 -99.200 -91.000 TYR 142 0.840 -0.858 25.754 32.198 -99.200 -91.000 TYR 143 0.840 1.561 19.864 37.888 -99.200 -91.000 PHE 144 1.000 -2.356 16.682 29.483 -99.200 -91.000 TYR 151 0.840 2.581 7.177 33.223 -99.200 -91.000 PHE 157 1.000 8.793 18.353 26.350 -99.200 -91.000 TYR 160 0.840 0.434 17.885 20.899 -99.200 -91.000 TYR 167 0.840 3.699 17.967 10.277 -99.200 -91.000 PHE 174 1.000 -5.539 22.560 19.327 -99.200 -91.000 HIS 180 0.900 1.519 19.682 29.790 -99.200 -91.000 PHE 183 1.000 4.781 23.127 34.810 -99.200 -91.000 TYR 193 0.840 17.076 14.101 27.543 -99.200 -91.000