============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. PHE 6 1.000 88.893 -38.163 -8.191 -99.200 -91.000 PHE 14 1.000 89.691 -25.220 -10.872 -99.200 -91.000 TRP 18 1.040 91.344 -20.432 -11.185 -99.200 -91.000 TRP6 18 1.020 89.226 -20.015 -12.126 -99.200 -91.000 PHE 31 1.000 85.306 -26.088 -35.380 -99.200 -91.000 PHE 42 1.000 71.368 -16.005 -19.815 -99.200 -91.000 HIS 50 0.900 88.703 -30.216 -36.958 -99.200 -91.000 HIS 56 0.900 79.494 -34.983 -37.118 -99.200 -91.000 TYR 57 0.840 85.032 -31.613 -31.979 -99.200 -91.000 HIS 75 0.900 76.303 -14.626 -13.976 -99.200 -91.000 PHE 88 1.000 83.642 -36.321 -11.182 -99.200 -91.000 PHE 90 1.000 79.700 -39.552 -13.975 -99.200 -91.000 PHE 96 1.000 89.237 -27.912 -30.982 -99.200 -91.000 PHE 98 1.000 86.082 -20.489 -32.680 -99.200 -91.000 TYR 105 0.840 81.957 -18.216 -32.764 -99.200 -91.000 TYR 110 0.840 75.982 -34.478 -31.195 -99.200 -91.000 PHE 117 1.000 61.845 -30.260 -20.791 -99.200 -91.000 HIS 119 0.900 66.083 -38.780 -24.131 -99.200 -91.000 PHE 126 1.000 64.020 -40.160 -16.395 -99.200 -91.000 HIS 129 0.900 65.549 -44.190 -16.233 -99.200 -91.000 PHE 132 1.000 73.186 -44.849 -14.512 -99.200 -91.000 TYR 133 0.840 69.544 -40.708 -16.009 -99.200 -91.000 PHE 141 1.000 75.425 -30.335 -8.142 -99.200 -91.000 TYR 143 0.840 85.937 -32.204 -10.521 -99.200 -91.000 HIS 145 0.900 79.009 -28.094 -4.075 -99.200 -91.000 TYR 151 0.840 75.743 -26.717 -13.184 -99.200 -91.000 TYR 166 0.840 77.477 -44.453 -16.735 -99.200 -91.000 PHE 172 1.000 80.510 -26.453 -15.702 -99.200 -91.000 PHE 174 1.000 72.778 -18.684 -14.657 -99.200 -91.000 TRP 183 1.040 76.614 -11.238 -1.742 -99.200 -91.000 TRP6 183 1.020 75.285 -10.765 0.122 -99.200 -91.000 TYR 190 0.840 65.193 -27.945 -11.375 -99.200 -91.000 TYR 201 0.840 73.261 -17.567 -4.081 -99.200 -91.000 TRP 207 1.040 75.084 -30.152 -1.586 -99.200 -91.000 TRP6 207 1.020 75.746 -32.038 -2.874 -99.200 -91.000 TRP 208 1.040 65.993 -25.802 -3.275 -99.200 -91.000 TRP6 208 1.020 64.547 -25.740 -1.410 -99.200 -91.000 TYR 215 0.840 58.495 -33.604 -6.054 -99.200 -91.000 TYR 221 0.840 54.096 -34.013 -10.403 -99.200 -91.000 PHE 224 1.000 59.250 -26.457 -3.632 -99.200 -91.000 PHE 225 1.000 52.769 -28.111 -9.395 -99.200 -91.000 TYR 233 0.840 60.831 -17.079 -8.255 -99.200 -91.000 PHE 243 1.000 58.214 -35.386 -0.281 -99.200 -91.000 HIS 246 0.900 55.076 -41.997 -7.917 -99.200 -91.000 PHE 247 1.000 58.399 -38.826 -5.179 -99.200 -91.000 PHE 267 1.000 70.736 -35.722 5.224 -99.200 -91.000 HIS 280 0.900 68.289 -40.943 2.773 -99.200 -91.000 TRP 282 1.040 65.896 -43.109 -3.303 -99.200 -91.000 TRP6 282 1.020 66.828 -41.822 -5.064 -99.200 -91.000 PHE 283 1.000 71.658 -41.236 -3.740 -99.200 -91.000 TRP 288 1.040 77.963 -43.735 -3.249 -99.200 -91.000 TRP6 288 1.020 76.697 -42.045 -4.283 -99.200 -91.000 TYR 292 0.840 85.860 -41.440 -11.031 -99.200 -91.000 PHE 300 1.000 66.872 -43.888 -23.244 -99.200 -91.000 PHE 304 1.000 75.950 -42.291 -32.677 -99.200 -91.000 PHE 313 1.000 70.639 -33.032 -28.781 -99.200 -91.000 TYR 316 0.840 65.783 -26.159 -30.402 -99.200 -91.000 PHE 332 1.000 82.207 -10.244 -23.751 -99.200 -91.000 PHE 335 1.000 85.110 -16.796 -24.794 -99.200 -91.000