============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 75 rings ring int. center anis. iso. PHE 5 1.000 0.500 102.822 54.524 -99.200 -91.000 TYR 9 0.840 -5.786 101.392 51.890 -99.200 -91.000 PHE 22 1.000 -8.876 78.772 47.493 -99.200 -91.000 PHE 24 1.000 -6.618 82.251 52.774 -99.200 -91.000 TRP 25 1.040 -3.857 90.107 52.352 -99.200 -91.000 TRP6 25 1.020 -6.177 90.545 52.529 -99.200 -91.000 PHE 29 1.000 4.606 86.952 50.177 -99.200 -91.000 TYR 30 0.840 -5.835 88.483 47.877 -99.200 -91.000 PHE 33 1.000 -8.444 79.105 41.141 -99.200 -91.000 PHE 34 1.000 -6.697 83.275 38.864 -99.200 -91.000 PHE 39 1.000 2.775 76.290 47.717 -99.200 -91.000 PHE 40 1.000 -0.843 72.167 40.509 -99.200 -91.000 PHE 41 1.000 -0.430 76.270 37.004 -99.200 -91.000 TRP 51 1.040 12.929 62.949 38.899 -99.200 -91.000 TRP6 51 1.020 11.158 62.256 37.496 -99.200 -91.000 TRP 59 1.040 21.229 67.182 44.058 -99.200 -91.000 TRP6 59 1.020 18.924 67.687 43.830 -99.200 -91.000 TYR 67 0.840 20.929 70.512 29.075 -99.200 -91.000 TYR 73 0.840 12.322 63.266 21.149 -99.200 -91.000 TRP 86 1.040 12.522 73.289 28.123 -99.200 -91.000 TRP6 86 1.020 10.921 73.934 26.535 -99.200 -91.000 PHE 97 1.000 6.883 82.758 34.301 -99.200 -91.000 TRP 100 1.040 3.389 87.469 40.121 -99.200 -91.000 TRP6 100 1.020 4.058 86.775 42.272 -99.200 -91.000 TYR 115 0.840 -8.270 95.936 36.385 -99.200 -91.000 HIS 116 0.900 -2.961 101.870 34.240 -99.200 -91.000 PHE 119 1.000 -1.921 96.366 28.663 -99.200 -91.000 PHE 121 1.000 4.332 88.949 35.119 -99.200 -91.000 PHE 123 1.000 3.127 95.052 26.204 -99.200 -91.000 TYR 128 0.840 8.558 81.444 29.544 -99.200 -91.000 PHE 134 1.000 3.040 83.180 21.332 -99.200 -91.000 TRP 142 1.040 7.703 71.036 21.646 -99.200 -91.000 TRP6 142 1.020 6.351 72.961 21.986 -99.200 -91.000 TYR 144 0.840 14.522 75.149 15.414 -99.200 -91.000 PHE 146 1.000 14.638 80.596 27.595 -99.200 -91.000 TYR 148 0.840 12.913 76.498 30.939 -99.200 -91.000 TRP 151 1.040 26.920 80.060 34.364 -99.200 -91.000 TRP6 151 1.020 27.705 82.233 33.941 -99.200 -91.000 HIS 153 0.900 19.786 82.127 30.866 -99.200 -91.000 TRP 156 1.040 18.520 79.050 22.818 -99.200 -91.000 TRP6 156 1.020 17.599 81.194 22.751 -99.200 -91.000 TYR 162 0.840 28.435 85.297 17.630 -99.200 -91.000 TYR 164 0.840 19.328 83.178 12.744 -99.200 -91.000 PHE 167 1.000 19.692 87.997 16.480 -99.200 -91.000 HIS 168 0.900 26.192 93.998 17.966 -99.200 -91.000 TYR 169 0.840 25.651 94.457 10.875 -99.200 -91.000 HIS 173 0.900 19.549 92.475 19.100 -99.200 -91.000 PHE 179 1.000 11.404 102.068 21.686 -99.200 -91.000 PHE 180 1.000 15.475 95.916 26.912 -99.200 -91.000 PHE 181 1.000 22.094 100.575 24.992 -99.200 -91.000 HIS 190 0.900 10.430 109.890 37.662 -99.200 -91.000 HIS 211 0.900 11.600 125.156 42.756 -99.200 -91.000 PHE 215 1.000 18.150 119.828 36.174 -99.200 -91.000 PHE 216 1.000 15.422 116.727 32.321 -99.200 -91.000 TYR 222 0.840 9.022 118.343 26.184 -99.200 -91.000 HIS 230 0.900 5.722 109.033 37.230 -99.200 -91.000 PHE 242 1.000 5.512 95.238 19.377 -99.200 -91.000 PHE 243 1.000 9.722 97.991 18.078 -99.200 -91.000 TRP 255 1.040 17.171 87.596 7.723 -99.200 -91.000 TRP6 255 1.020 17.374 88.347 5.510 -99.200 -91.000 PHE 256 1.000 15.509 81.193 5.478 -99.200 -91.000 TRP 259 1.040 18.804 88.955 11.682 -99.200 -91.000 TRP6 259 1.020 16.962 89.951 10.597 -99.200 -91.000 TRP 262 1.040 16.291 93.102 6.219 -99.200 -91.000 TRP6 262 1.020 16.262 95.308 6.978 -99.200 -91.000 TRP 263 1.040 21.064 96.019 7.902 -99.200 -91.000 TRP6 263 1.020 19.966 97.902 8.766 -99.200 -91.000 TRP 265 1.040 15.970 97.053 2.903 -99.200 -91.000 TRP6 265 1.020 14.858 99.045 2.299 -99.200 -91.000 TRP 266 1.040 19.808 102.540 2.208 -99.200 -91.000 TRP6 266 1.020 17.999 104.029 2.607 -99.200 -91.000 TRP 271 1.040 17.278 106.071 -5.343 -99.200 -91.000 TRP6 271 1.020 15.060 105.354 -4.931 -99.200 -91.000 TRP 272 1.040 20.671 104.303 -3.243 -99.200 -91.000 TRP6 272 1.020 19.734 105.936 -1.836 -99.200 -91.000