============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. PHE 13 1.000 36.617 4.060 73.728 -99.200 -91.000 TRP 23 1.040 36.253 -1.249 80.217 -99.200 -91.000 TRP6 23 1.020 36.345 -1.481 77.858 -99.200 -91.000 PHE 29 1.000 53.263 -3.006 77.849 -99.200 -91.000 TYR 34 0.840 53.957 -6.415 74.290 -99.200 -91.000 TYR 36 0.840 59.419 -8.659 76.301 -99.200 -91.000 TYR 45 0.840 62.956 3.828 72.164 -99.200 -91.000 PHE 61 1.000 79.829 6.167 51.981 -99.200 -91.000 TRP 62 1.040 75.767 -1.197 50.565 -99.200 -91.000 TRP6 62 1.020 73.552 -2.014 50.703 -99.200 -91.000 PHE 72 1.000 57.306 0.777 58.177 -99.200 -91.000 HIS 85 0.900 57.689 10.800 61.180 -99.200 -91.000 TRP 111 1.040 47.904 -2.318 37.068 -99.200 -91.000 TRP6 111 1.020 50.255 -2.094 37.054 -99.200 -91.000 TYR 112 0.840 44.853 -0.701 44.413 -99.200 -91.000 PHE 113 1.000 49.080 -3.798 42.288 -99.200 -91.000 TYR 116 0.840 49.531 2.408 45.759 -99.200 -91.000 PHE 120 1.000 57.272 0.406 42.300 -99.200 -91.000 PHE 126 1.000 64.985 2.550 53.854 -99.200 -91.000 PHE 129 1.000 55.472 3.080 49.113 -99.200 -91.000 TRP 133 1.040 51.453 -2.959 47.096 -99.200 -91.000 TRP6 133 1.020 53.472 -1.730 47.301 -99.200 -91.000 TYR 134 0.840 50.170 -5.675 50.738 -99.200 -91.000 PHE 144 1.000 36.038 3.837 52.072 -99.200 -91.000 TYR 150 0.840 39.849 -8.822 50.017 -99.200 -91.000 PHE 153 1.000 46.466 -5.612 47.052 -99.200 -91.000 PHE 160 1.000 53.201 -3.409 42.319 -99.200 -91.000 HIS 169 0.900 65.895 -6.439 50.954 -99.200 -91.000 PHE 171 1.000 63.643 -4.465 54.379 -99.200 -91.000 PHE 173 1.000 59.427 -4.170 58.727 -99.200 -91.000 TRP 174 1.040 49.478 -6.786 61.006 -99.200 -91.000 TRP6 174 1.020 47.736 -5.770 59.765 -99.200 -91.000 PHE 185 1.000 41.031 4.423 67.050 -99.200 -91.000 HIS 186 0.900 40.644 8.482 76.667 -99.200 -91.000 HIS 190 0.900 39.517 12.979 75.786 -99.200 -91.000 TRP 196 1.040 46.524 16.215 63.404 -99.200 -91.000 TRP6 196 1.020 47.472 14.616 61.945 -99.200 -91.000 TRP 208 1.040 39.634 -7.037 67.304 -99.200 -91.000 TRP6 208 1.020 41.454 -5.516 67.536 -99.200 -91.000 TYR 211 0.840 39.815 -2.785 59.543 -99.200 -91.000 HIS 222 0.900 55.407 -14.829 54.443 -99.200 -91.000 HIS 225 0.900 58.998 -14.110 43.722 -99.200 -91.000 TRP 228 1.040 52.476 -9.480 54.282 -99.200 -91.000 TRP6 228 1.020 52.200 -7.220 54.924 -99.200 -91.000 HIS 246 0.900 62.930 -8.501 59.135 -99.200 -91.000 TYR 252 0.840 74.226 -2.072 57.256 -99.200 -91.000 PHE 274 1.000 55.283 -13.428 65.874 -99.200 -91.000