============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. PHE 3 1.000 7.502 34.932 83.520 -99.200 -91.000 HIS 4 0.900 8.893 38.624 89.956 -99.200 -91.000 TRP 8 1.040 6.184 33.984 77.713 -99.200 -91.000 TRP6 8 1.020 5.452 36.209 77.352 -99.200 -91.000 TYR 17 0.840 2.084 11.495 74.327 -99.200 -91.000 HIS 32 0.900 14.192 -1.638 73.694 -99.200 -91.000 TYR 42 0.840 19.015 18.580 70.790 -99.200 -91.000 HIS 44 0.900 13.206 22.751 72.655 -99.200 -91.000 PHE 65 1.000 28.419 18.383 80.289 -99.200 -91.000 PHE 105 1.000 36.388 8.216 73.615 -99.200 -91.000 TRP 109 1.040 37.925 6.717 80.304 -99.200 -91.000 TRP6 109 1.020 36.421 5.301 81.458 -99.200 -91.000 TYR 117 0.840 33.245 0.440 90.519 -99.200 -91.000 PHE 121 1.000 26.290 0.167 94.064 -99.200 -91.000 HIS 124 0.900 24.740 -1.827 83.272 -99.200 -91.000 PHE 125 1.000 32.686 0.933 81.057 -99.200 -91.000 HIS 126 0.900 25.272 1.799 75.580 -99.200 -91.000 HIS 153 0.900 36.562 -4.218 87.199 -99.200 -91.000 HIS 155 0.900 32.228 -5.732 90.669 -99.200 -91.000 PHE 156 1.000 35.580 -1.696 84.515 -99.200 -91.000 TYR 162 0.840 27.361 5.394 70.874 -99.200 -91.000 HIS 164 0.900 25.536 11.112 65.524 -99.200 -91.000 PHE 165 1.000 24.606 6.193 60.286 -99.200 -91.000 TYR 175 0.840 31.196 10.136 54.791 -99.200 -91.000 PHE 176 1.000 22.494 6.480 56.384 -99.200 -91.000 TYR 178 0.840 33.139 4.846 54.150 -99.200 -91.000 TYR 180 0.840 23.319 0.022 57.439 -99.200 -91.000 PHE 183 1.000 27.392 0.237 63.837 -99.200 -91.000 HIS 185 0.900 35.309 -4.574 57.851 -99.200 -91.000 TRP 189 1.040 36.941 -5.205 63.082 -99.200 -91.000 TRP6 189 1.020 37.481 -2.904 63.133 -99.200 -91.000 HIS 198 0.900 23.398 2.943 70.781 -99.200 -91.000 PHE 208 1.000 17.452 5.746 54.416 -99.200 -91.000 PHE 213 1.000 22.260 -2.351 62.922 -99.200 -91.000 PHE 218 1.000 12.598 11.325 67.277 -99.200 -91.000 TYR 223 0.840 14.410 18.607 71.649 -99.200 -91.000 TYR 237 0.840 6.513 11.285 62.808 -99.200 -91.000 PHE 243 1.000 12.524 27.898 72.586 -99.200 -91.000 HIS 246 0.900 5.344 33.947 72.280 -99.200 -91.000 HIS 251 0.900 9.481 54.666 76.309 -99.200 -91.000 PHE 263 1.000 24.678 50.779 73.568 -99.200 -91.000 TYR 267 0.840 16.037 53.521 62.090 -99.200 -91.000 TRP 274 1.040 3.636 56.486 66.320 -99.200 -91.000 TRP6 274 1.020 2.940 57.247 68.445 -99.200 -91.000 TYR 282 0.840 24.790 42.117 73.578 -99.200 -91.000 TRP 286 1.040 16.444 38.890 69.027 -99.200 -91.000 TRP6 286 1.020 15.275 37.032 68.145 -99.200 -91.000 HIS 292 0.900 21.017 44.940 58.778 -99.200 -91.000 PHE 293 1.000 14.404 37.297 61.578 -99.200 -91.000 HIS 294 0.900 10.841 39.506 59.929 -99.200 -91.000 HIS 346 0.900 16.883 36.556 57.881 -99.200 -91.000 TYR 352 0.840 20.659 19.547 64.912 -99.200 -91.000 TYR 360 0.840 21.801 33.023 82.699 -99.200 -91.000 PHE 366 1.000 9.077 23.530 80.673 -99.200 -91.000 PHE 367 1.000 1.486 27.261 77.484 -99.200 -91.000 HIS 369 0.900 -2.782 16.605 79.198 -99.200 -91.000