============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 71 rings ring int. center anis. iso. PHE 3 1.000 -33.911 100.419 4.649 -99.200 -91.000 TYR 7 0.840 -39.535 95.937 12.634 -99.200 -91.000 PHE 8 1.000 -35.309 103.724 8.363 -99.200 -91.000 TYR 18 0.840 -40.398 105.829 25.730 -99.200 -91.000 TYR 21 0.840 -37.244 115.736 16.081 -99.200 -91.000 TYR 26 0.840 -28.477 126.303 18.097 -99.200 -91.000 HIS 36 0.900 -19.834 131.883 7.833 -99.200 -91.000 TYR 37 0.840 -16.708 131.400 15.663 -99.200 -91.000 TYR 39 0.840 -17.466 125.600 5.735 -99.200 -91.000 HIS 44 0.900 -10.508 130.586 7.009 -99.200 -91.000 HIS 45 0.900 -7.036 122.227 11.723 -99.200 -91.000 PHE 46 1.000 -10.298 119.395 8.951 -99.200 -91.000 TYR 75 0.840 -28.558 121.375 12.750 -99.200 -91.000 TRP 77 1.040 -21.142 118.702 21.773 -99.200 -91.000 TRP6 77 1.020 -21.478 117.028 20.129 -99.200 -91.000 HIS 91 0.900 -10.980 114.881 18.500 -99.200 -91.000 TYR 92 0.840 -16.838 114.927 18.221 -99.200 -91.000 TYR 94 0.840 -7.889 116.268 12.102 -99.200 -91.000 TYR 106 0.840 1.251 94.713 11.879 -99.200 -91.000 TYR 112 0.840 -0.093 104.792 20.054 -99.200 -91.000 PHE 113 1.000 4.250 103.003 26.064 -99.200 -91.000 HIS 124 0.900 -2.656 106.230 10.639 -99.200 -91.000 TRP 126 1.040 -7.258 110.275 11.744 -99.200 -91.000 TRP6 126 1.020 -7.764 109.683 13.983 -99.200 -91.000 TRP 127 1.040 -3.125 107.437 16.270 -99.200 -91.000 TRP6 127 1.020 -4.685 108.233 17.861 -99.200 -91.000 HIS 133 0.900 -7.850 120.467 16.452 -99.200 -91.000 PHE 134 1.000 -7.513 114.610 21.527 -99.200 -91.000 HIS 140 0.900 -12.925 124.959 23.855 -99.200 -91.000 PHE 141 1.000 -14.491 119.640 26.596 -99.200 -91.000 PHE 144 1.000 -14.186 111.650 34.929 -99.200 -91.000 PHE 156 1.000 -13.547 106.795 15.130 -99.200 -91.000 PHE 157 1.000 -5.495 104.346 14.761 -99.200 -91.000 TRP 161 1.040 -5.856 97.504 13.092 -99.200 -91.000 TRP6 161 1.020 -4.001 98.028 14.470 -99.200 -91.000 TYR 165 0.840 -8.063 92.416 9.837 -99.200 -91.000 PHE 167 1.000 -14.982 88.098 12.986 -99.200 -91.000 PHE 170 1.000 -14.532 83.620 14.767 -99.200 -91.000 HIS 174 0.900 -24.770 84.493 21.506 -99.200 -91.000 TYR 176 0.840 -17.128 91.298 16.451 -99.200 -91.000 PHE 179 1.000 -14.393 94.039 21.122 -99.200 -91.000 HIS 188 0.900 -16.866 105.778 27.893 -99.200 -91.000 TRP 195 1.040 -20.947 116.767 30.551 -99.200 -91.000 TRP6 195 1.020 -23.189 117.445 30.896 -99.200 -91.000 PHE 200 1.000 -22.561 122.098 32.153 -99.200 -91.000 PHE 206 1.000 -15.708 112.096 39.061 -99.200 -91.000 TRP 219 1.040 -30.992 108.224 23.727 -99.200 -91.000 TRP6 219 1.020 -30.600 110.023 22.241 -99.200 -91.000 TRP 222 1.040 -27.566 100.505 21.602 -99.200 -91.000 TRP6 222 1.020 -28.205 100.108 23.841 -99.200 -91.000 PHE 229 1.000 -31.475 98.634 8.796 -99.200 -91.000 TYR 230 0.840 -32.248 104.888 2.620 -99.200 -91.000 PHE 233 1.000 -30.543 96.616 3.715 -99.200 -91.000 TYR 246 0.840 -27.373 93.491 18.363 -99.200 -91.000 HIS 255 0.900 -39.436 91.965 12.207 -99.200 -91.000 HIS 267 0.900 -34.034 99.795 30.078 -99.200 -91.000 PHE 276 1.000 -28.473 112.040 33.726 -99.200 -91.000 PHE 290 1.000 -25.802 114.201 21.972 -99.200 -91.000 HIS 292 0.900 -35.684 117.083 22.653 -99.200 -91.000 TYR 294 0.840 -26.727 111.673 17.872 -99.200 -91.000 TRP 297 1.040 -26.035 115.762 11.986 -99.200 -91.000 TRP6 297 1.020 -24.937 113.776 12.664 -99.200 -91.000 HIS 298 0.900 -28.356 110.584 13.634 -99.200 -91.000 TYR 304 0.840 -26.461 110.079 9.471 -99.200 -91.000 TYR 310 0.840 -41.040 114.000 3.051 -99.200 -91.000 PHE 324 1.000 -39.343 108.857 7.828 -99.200 -91.000 PHE 327 1.000 -42.534 112.020 14.995 -99.200 -91.000 TYR 328 0.840 -37.231 114.263 5.800 -99.200 -91.000 TRP 342 1.040 -24.622 126.147 6.739 -99.200 -91.000 TRP6 342 1.020 -23.064 124.413 7.185 -99.200 -91.000 TYR 344 0.840 -20.590 131.891 3.299 -99.200 -91.000