============================================================================= 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 19.910 18.340 11.056 -99.200 -91.000 HIS 7 0.900 16.377 25.753 13.435 -99.200 -91.000 PHE 9 1.000 13.123 30.078 14.875 -99.200 -91.000 TRP 11 1.040 16.645 26.881 22.023 -99.200 -91.000 TRP6 11 1.020 17.108 25.307 23.734 -99.200 -91.000 TRP 13 1.040 26.120 32.345 19.930 -99.200 -91.000 TRP6 13 1.020 24.472 31.458 18.476 -99.200 -91.000 TYR 23 0.840 17.239 15.795 26.529 -99.200 -91.000 TYR 29 0.840 18.092 15.034 19.983 -99.200 -91.000 HIS 40 0.900 21.011 39.590 13.837 -99.200 -91.000 TRP 46 1.040 10.381 34.865 12.726 -99.200 -91.000 TRP6 46 1.020 11.164 33.991 10.655 -99.200 -91.000 TRP 47 1.040 10.535 38.986 10.166 -99.200 -91.000 TRP6 47 1.020 11.257 41.235 9.974 -99.200 -91.000 TYR 50 0.840 16.893 33.206 8.611 -99.200 -91.000 TYR 55 0.840 29.516 37.221 5.056 -99.200 -91.000 PHE 67 1.000 29.434 30.202 16.350 -99.200 -91.000 TYR 82 0.840 25.011 19.568 11.021 -99.200 -91.000 HIS 89 0.900 19.015 36.606 1.396 -99.200 -91.000 PHE 103 1.000 21.926 47.682 6.690 -99.200 -91.000 PHE 108 1.000 24.705 45.452 2.902 -99.200 -91.000 TYR 111 0.840 29.333 40.923 0.118 -99.200 -91.000 PHE 116 1.000 24.845 43.574 -2.558 -99.200 -91.000 HIS 117 0.900 22.770 38.496 -9.313 -99.200 -91.000 TYR 127 0.840 9.316 31.552 -5.802 -99.200 -91.000 TYR 132 0.840 18.171 37.021 -15.611 -99.200 -91.000 TYR 151 0.840 34.904 41.142 -2.480 -99.200 -91.000 TYR 159 0.840 30.106 33.354 7.908 -99.200 -91.000 PHE 171 1.000 29.860 25.525 7.311 -99.200 -91.000 PHE 173 1.000 26.326 26.226 1.420 -99.200 -91.000 HIS 178 0.900 14.986 32.476 -3.959 -99.200 -91.000 PHE 198 1.000 20.594 21.523 6.602 -99.200 -91.000 TYR 214 0.840 19.954 24.103 -6.072 -99.200 -91.000 PHE 223 1.000 11.264 22.952 2.846 -99.200 -91.000 TYR 225 0.840 9.565 12.608 5.844 -99.200 -91.000 PHE 233 1.000 1.193 10.400 11.309 -99.200 -91.000 TRP 240 1.040 -3.547 5.771 1.860 -99.200 -91.000 TRP6 240 1.020 -4.492 7.939 1.703 -99.200 -91.000 PHE 244 1.000 6.143 9.718 3.656 -99.200 -91.000 TRP 248 1.040 4.182 7.886 -0.790 -99.200 -91.000 TRP6 248 1.020 2.535 9.168 0.334 -99.200 -91.000 PHE 250 1.000 8.225 12.150 -0.290 -99.200 -91.000 PHE 259 1.000 11.938 20.161 6.924 -99.200 -91.000 HIS 263 0.900 13.498 28.793 9.914 -99.200 -91.000 HIS 269 0.900 6.372 33.300 6.288 -99.200 -91.000 PHE 278 1.000 4.601 25.214 19.059 -99.200 -91.000 TYR 284 0.840 5.821 18.391 16.396 -99.200 -91.000 PHE 290 1.000 5.946 6.881 8.905 -99.200 -91.000 TYR 294 0.840 9.369 4.816 5.951 -99.200 -91.000 TYR 296 0.840 13.168 9.811 2.052 -99.200 -91.000 TYR 298 0.840 21.477 14.182 9.374 -99.200 -91.000 TYR 305 0.840 10.174 31.821 19.140 -99.200 -91.000 PHE 307 1.000 4.086 30.743 16.076 -99.200 -91.000 HIS 308 0.900 2.720 33.360 23.607 -99.200 -91.000 HIS 321 0.900 19.717 24.792 30.020 -99.200 -91.000 PHE 329 1.000 9.537 20.077 28.778 -99.200 -91.000 TRP 333 1.040 13.113 29.409 25.706 -99.200 -91.000 TRP6 333 1.020 13.980 30.301 23.689 -99.200 -91.000 HIS 337 0.900 15.501 20.088 22.695 -99.200 -91.000 TRP 339 1.040 7.564 18.202 23.752 -99.200 -91.000 TRP6 339 1.020 5.687 18.568 22.347 -99.200 -91.000 TYR 341 0.840 4.347 9.324 23.220 -99.200 -91.000 PHE 348 1.000 12.620 1.995 16.386 -99.200 -91.000 TRP 356 1.040 20.332 2.485 7.942 -99.200 -91.000 TRP6 356 1.020 19.389 4.453 8.894 -99.200 -91.000 TRP 361 1.040 3.009 -1.537 6.304 -99.200 -91.000 TRP6 361 1.020 3.854 0.583 6.922 -99.200 -91.000 TRP 362 1.040 -1.174 -5.953 10.901 -99.200 -91.000 TRP6 362 1.020 -2.183 -4.255 12.216 -99.200 -91.000 PHE 371 1.000 7.962 1.177 10.426 -99.200 -91.000 HIS 378 0.900 7.741 -5.002 14.737 -99.200 -91.000 TYR 401 0.840 12.914 -6.760 23.430 -99.200 -91.000 TRP 436 1.040 -5.904 9.868 18.043 -99.200 -91.000 TRP6 436 1.020 -5.319 11.923 17.030 -99.200 -91.000 HIS 442 0.900 16.705 0.586 21.575 -99.200 -91.000