============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. TYR 8 0.840 10.249 20.725 66.704 -99.200 -91.000 TYR 10 0.840 12.654 10.726 65.314 -99.200 -91.000 TRP 11 1.040 8.418 4.672 66.792 -99.200 -91.000 TRP6 11 1.020 7.946 4.114 64.548 -99.200 -91.000 TYR 16 0.840 7.415 3.122 56.780 -99.200 -91.000 TRP 23 1.040 6.220 23.646 60.541 -99.200 -91.000 TRP6 23 1.020 6.052 25.830 59.658 -99.200 -91.000 TRP 32 1.040 0.680 20.360 72.937 -99.200 -91.000 TRP6 32 1.020 2.469 21.860 72.637 -99.200 -91.000 TYR 36 0.840 -2.456 10.412 70.567 -99.200 -91.000 TRP 47 1.040 0.575 8.530 60.668 -99.200 -91.000 TRP6 47 1.020 0.514 10.881 60.913 -99.200 -91.000 TRP 51 1.040 -5.310 19.170 64.268 -99.200 -91.000 TRP6 51 1.020 -6.175 21.208 63.434 -99.200 -91.000 TRP 53 1.040 -2.599 23.824 66.333 -99.200 -91.000 TRP6 53 1.020 -1.025 24.213 68.051 -99.200 -91.000 TYR 63 0.840 3.711 17.833 56.667 -99.200 -91.000 TYR 65 0.840 7.841 14.647 59.454 -99.200 -91.000 TRP 88 1.040 -6.188 11.078 53.859 -99.200 -91.000 TRP6 88 1.020 -7.751 12.810 54.207 -99.200 -91.000 TYR 90 0.840 -7.955 16.370 59.521 -99.200 -91.000 TYR 101 0.840 2.039 10.994 49.895 -99.200 -91.000 PHE 104 1.000 11.045 20.399 52.818 -99.200 -91.000 HIS 111 0.900 18.581 22.375 52.997 -99.200 -91.000 TRP 114 1.040 16.099 23.333 58.671 -99.200 -91.000 TRP6 114 1.020 16.569 24.742 56.827 -99.200 -91.000 TYR 118 0.840 14.207 23.319 42.629 -99.200 -91.000 TRP 123 1.040 -1.168 20.930 49.290 -99.200 -91.000 TRP6 123 1.020 -2.289 22.767 50.262 -99.200 -91.000 TYR 127 0.840 -10.647 18.812 54.838 -99.200 -91.000 TYR 131 0.840 -6.397 31.051 48.665 -99.200 -91.000 PHE 136 1.000 -4.295 26.951 37.527 -99.200 -91.000 HIS 137 0.900 2.877 26.499 35.566 -99.200 -91.000 TRP 147 1.040 -2.793 15.448 40.429 -99.200 -91.000 TRP6 147 1.020 -3.199 14.982 42.712 -99.200 -91.000 TRP 150 1.040 -2.678 26.324 43.235 -99.200 -91.000 TRP6 150 1.020 -3.417 28.400 44.089 -99.200 -91.000 TYR 153 0.840 10.906 31.119 43.734 -99.200 -91.000 TYR 160 0.840 7.899 23.388 40.753 -99.200 -91.000 PHE 162 1.000 2.398 18.389 41.010 -99.200 -91.000 PHE 172 1.000 -2.501 10.133 45.561 -99.200 -91.000 PHE 179 1.000 2.156 13.510 41.410 -99.200 -91.000 PHE 180 1.000 10.674 14.876 42.961 -99.200 -91.000 TYR 182 0.840 3.907 18.479 35.049 -99.200 -91.000 HIS 187 0.900 6.281 23.247 35.606 -99.200 -91.000 TYR 189 0.840 13.313 18.873 40.550 -99.200 -91.000 TYR 199 0.840 8.889 8.596 49.725 -99.200 -91.000 PHE 206 1.000 -2.563 26.504 57.030 -99.200 -91.000 PHE 213 1.000 -4.067 12.496 58.856 -99.200 -91.000 PHE 218 1.000 3.573 6.877 54.443 -99.200 -91.000 TRP 223 1.040 11.759 -0.351 44.852 -99.200 -91.000 TRP6 223 1.020 9.732 -0.651 43.676 -99.200 -91.000