============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 88 rings ring int. center anis. iso. PHE 9 1.000 49.299 122.355 22.351 -99.200 -91.000 TYR 11 0.840 54.922 118.995 17.128 -99.200 -91.000 TYR 22 0.840 36.574 132.607 20.766 -99.200 -91.000 PHE 26 1.000 35.204 130.136 7.967 -99.200 -91.000 PHE 31 1.000 29.560 132.943 -4.660 -99.200 -91.000 PHE 37 1.000 40.504 138.783 -5.885 -99.200 -91.000 TYR 40 0.840 36.515 132.672 2.519 -99.200 -91.000 HIS 60 0.900 48.669 139.863 -16.305 -99.200 -91.000 PHE 75 1.000 39.257 117.890 -17.028 -99.200 -91.000 PHE 81 1.000 35.795 118.105 -1.022 -99.200 -91.000 TYR 108 0.840 35.279 118.101 11.701 -99.200 -91.000 PHE 109 1.000 29.326 117.168 10.376 -99.200 -91.000 TYR 116 0.840 34.403 117.675 7.221 -99.200 -91.000 PHE 128 1.000 41.955 105.248 15.013 -99.200 -91.000 TYR 133 0.840 31.017 97.195 18.680 -99.200 -91.000 TYR 135 0.840 26.342 96.794 13.838 -99.200 -91.000 PHE 142 1.000 25.096 79.804 9.587 -99.200 -91.000 HIS 145 0.900 15.508 85.559 16.984 -99.200 -91.000 PHE 147 1.000 22.241 93.517 12.445 -99.200 -91.000 HIS 162 0.900 19.099 111.057 14.085 -99.200 -91.000 TRP 179 1.040 37.756 98.689 9.801 -99.200 -91.000 TRP6 179 1.020 36.391 100.481 9.071 -99.200 -91.000 TRP 184 1.040 28.620 83.985 14.152 -99.200 -91.000 TRP6 184 1.020 26.915 84.016 12.513 -99.200 -91.000 TYR 205 0.840 29.521 79.206 6.325 -99.200 -91.000 HIS 206 0.900 30.776 83.603 0.531 -99.200 -91.000 TRP 209 1.040 29.806 90.123 4.896 -99.200 -91.000 TRP6 209 1.020 29.680 91.166 7.017 -99.200 -91.000 TYR 212 0.840 26.623 92.282 10.158 -99.200 -91.000 PHE 213 1.000 27.615 94.706 3.527 -99.200 -91.000 PHE 216 1.000 24.979 99.931 9.188 -99.200 -91.000 TYR 220 0.840 23.312 103.379 11.842 -99.200 -91.000 HIS 223 0.900 18.136 103.799 16.182 -99.200 -91.000 PHE 227 1.000 24.374 104.566 6.608 -99.200 -91.000 TRP 228 1.040 26.023 108.545 -1.994 -99.200 -91.000 TRP6 228 1.020 28.349 108.387 -1.601 -99.200 -91.000 TYR 244 0.840 45.314 94.370 8.978 -99.200 -91.000 PHE 246 1.000 43.310 97.619 12.027 -99.200 -91.000 PHE 251 1.000 35.162 89.783 1.035 -99.200 -91.000 HIS 255 0.900 35.737 85.494 -1.022 -99.200 -91.000 PHE 259 1.000 29.876 89.676 -0.200 -99.200 -91.000 HIS 273 0.900 17.320 99.511 3.645 -99.200 -91.000 HIS 274 0.900 15.152 100.103 -4.786 -99.200 -91.000 HIS 290 0.900 44.926 92.300 -10.839 -99.200 -91.000 TRP 291 1.040 42.111 94.448 -5.480 -99.200 -91.000 TRP6 291 1.020 40.391 93.762 -4.009 -99.200 -91.000 TYR 304 0.840 23.956 93.213 -8.757 -99.200 -91.000 HIS 306 0.900 27.291 105.535 -7.868 -99.200 -91.000 HIS 311 0.900 40.421 102.904 2.908 -99.200 -91.000 TRP 312 1.040 43.647 109.484 -1.195 -99.200 -91.000 TRP6 312 1.020 43.898 107.895 -2.923 -99.200 -91.000 TYR 313 0.840 46.900 103.760 5.168 -99.200 -91.000 PHE 316 1.000 53.594 104.450 4.390 -99.200 -91.000 HIS 328 0.900 38.163 109.109 -16.121 -99.200 -91.000 PHE 331 1.000 37.042 99.042 -15.711 -99.200 -91.000 PHE 337 1.000 33.599 109.283 -1.653 -99.200 -91.000 PHE 347 1.000 59.798 102.527 11.678 -99.200 -91.000 TRP 348 1.040 59.937 107.137 10.301 -99.200 -91.000 TRP6 348 1.020 59.904 109.485 10.007 -99.200 -91.000 TRP 357 1.040 51.578 125.202 6.724 -99.200 -91.000 TRP6 357 1.020 49.498 126.287 7.073 -99.200 -91.000 TYR 363 0.840 44.337 115.380 6.236 -99.200 -91.000 HIS 365 0.900 50.840 117.124 -2.989 -99.200 -91.000 TYR 373 0.840 46.452 112.410 -11.880 -99.200 -91.000 HIS 374 0.900 40.375 111.228 -14.426 -99.200 -91.000 TRP 378 1.040 40.936 113.488 0.008 -99.200 -91.000 TRP6 378 1.020 41.558 113.948 2.242 -99.200 -91.000 TRP 381 1.040 40.764 106.359 10.282 -99.200 -91.000 TRP6 381 1.020 38.652 105.287 10.227 -99.200 -91.000 TRP 393 1.040 40.784 96.960 18.803 -99.200 -91.000 TRP6 393 1.020 41.573 94.735 18.965 -99.200 -91.000 PHE 397 1.000 47.243 105.133 20.562 -99.200 -91.000 PHE 411 1.000 36.193 122.126 19.724 -99.200 -91.000 TYR 412 0.840 44.161 121.845 22.256 -99.200 -91.000 PHE 417 1.000 38.079 122.916 11.020 -99.200 -91.000 TYR 418 0.840 41.479 126.268 10.862 -99.200 -91.000 HIS 419 0.900 46.798 123.272 4.778 -99.200 -91.000 HIS 422 0.900 42.062 127.634 2.622 -99.200 -91.000 PHE 423 1.000 41.424 121.588 -1.362 -99.200 -91.000 PHE 426 1.000 35.527 128.732 1.057 -99.200 -91.000 HIS 451 0.900 30.959 127.262 -5.954 -99.200 -91.000 PHE 479 1.000 43.999 139.005 -17.931 -99.200 -91.000 TYR 487 0.840 57.058 126.644 3.975 -99.200 -91.000 HIS 490 0.900 46.261 133.071 -0.768 -99.200 -91.000 TYR 492 0.840 42.990 133.563 -4.936 -99.200 -91.000 TRP 494 1.040 36.072 134.363 -10.974 -99.200 -91.000 TRP6 494 1.020 37.943 132.999 -10.487 -99.200 -91.000 HIS 495 0.900 28.704 135.958 -7.822 -99.200 -91.000