============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. PHE 19 1.000 27.632 101.620 44.837 -99.200 -91.000 TRP 40 1.040 16.246 78.868 29.770 -99.200 -91.000 TRP6 40 1.020 14.201 79.727 30.575 -99.200 -91.000 TYR 74 0.840 22.907 81.886 37.639 -99.200 -91.000 HIS 80 0.900 21.520 93.784 26.902 -99.200 -91.000 PHE 83 1.000 13.311 93.317 29.516 -99.200 -91.000 PHE 84 1.000 14.690 95.718 21.793 -99.200 -91.000 PHE 88 1.000 9.596 96.837 33.318 -99.200 -91.000 HIS 94 0.900 21.161 111.747 37.081 -99.200 -91.000 TYR 110 0.840 -0.741 107.183 57.780 -99.200 -91.000 TYR 112 0.840 6.214 118.492 57.119 -99.200 -91.000 PHE 118 1.000 11.577 110.933 50.985 -99.200 -91.000 TRP 135 1.040 -6.842 118.929 34.556 -99.200 -91.000 TRP6 135 1.020 -6.814 116.697 35.309 -99.200 -91.000 PHE 142 1.000 3.408 109.344 42.418 -99.200 -91.000 TYR 152 0.840 -6.721 104.340 45.324 -99.200 -91.000 TYR 159 0.840 -17.881 109.344 48.537 -99.200 -91.000 TYR 162 0.840 -26.060 106.190 42.285 -99.200 -91.000 PHE 179 1.000 -21.091 102.374 29.084 -99.200 -91.000 HIS 185 0.900 -3.704 96.482 32.324 -99.200 -91.000 TYR 186 0.840 -4.663 91.511 32.963 -99.200 -91.000 PHE 194 1.000 -9.853 93.778 45.298 -99.200 -91.000 PHE 233 1.000 -19.775 103.692 37.611 -99.200 -91.000 PHE 247 1.000 -1.249 107.574 22.530 -99.200 -91.000 HIS 260 0.900 -25.408 109.693 26.859 -99.200 -91.000 TRP 263 1.040 -14.521 109.844 36.823 -99.200 -91.000 TRP6 263 1.020 -14.460 111.015 38.866 -99.200 -91.000 HIS 265 0.900 -9.147 106.375 34.880 -99.200 -91.000 TRP 270 1.040 2.588 102.220 26.190 -99.200 -91.000 TRP6 270 1.020 4.916 102.456 26.539 -99.200 -91.000 HIS 280 0.900 6.060 112.467 18.492 -99.200 -91.000 HIS 282 0.900 -0.129 114.972 17.525 -99.200 -91.000 TRP 295 1.040 2.299 109.975 33.167 -99.200 -91.000 TRP6 295 1.020 2.297 112.333 32.983 -99.200 -91.000 HIS 298 0.900 5.434 101.473 36.633 -99.200 -91.000 HIS 323 0.900 -10.249 106.215 48.138 -99.200 -91.000 PHE 327 1.000 4.850 119.244 65.964 -99.200 -91.000 TYR 328 0.840 2.218 117.807 60.769 -99.200 -91.000 TRP 351 1.040 11.998 116.551 43.029 -99.200 -91.000 TRP6 351 1.020 14.074 116.691 44.133 -99.200 -91.000 TRP 354 1.040 10.687 116.381 35.268 -99.200 -91.000 TRP6 354 1.020 8.537 115.423 35.147 -99.200 -91.000 PHE 370 1.000 6.111 109.081 19.799 -99.200 -91.000 TYR 375 0.840 17.008 102.970 11.636 -99.200 -91.000 PHE 386 1.000 11.974 91.340 9.708 -99.200 -91.000 PHE 394 1.000 3.490 105.512 23.278 -99.200 -91.000 PHE 399 1.000 8.519 92.751 14.395 -99.200 -91.000 TRP 400 1.040 2.082 87.829 12.464 -99.200 -91.000 TRP6 400 1.020 0.558 89.487 11.776 -99.200 -91.000 PHE 401 1.000 11.975 86.025 10.372 -99.200 -91.000 TYR 415 0.840 1.196 83.051 5.350 -99.200 -91.000 HIS 416 0.900 -3.544 84.733 8.237 -99.200 -91.000 TYR 440 0.840 5.204 84.488 21.877 -99.200 -91.000 HIS 443 0.900 -5.140 93.043 18.755 -99.200 -91.000 PHE 449 1.000 0.370 91.208 16.939 -99.200 -91.000 PHE 450 1.000 8.844 87.936 17.549 -99.200 -91.000 PHE 466 1.000 21.943 92.100 18.133 -99.200 -91.000