============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 8 0.900 37.535 79.842 27.075 -99.200 -91.000 PHE 9 1.000 34.344 71.690 27.108 -99.200 -91.000 PHE 11 1.000 27.154 72.538 24.485 -99.200 -91.000 TRP 14 1.040 23.160 75.459 15.064 -99.200 -91.000 TRP6 14 1.020 24.545 77.257 15.639 -99.200 -91.000 TRP 18 1.040 17.488 69.190 14.148 -99.200 -91.000 TRP6 18 1.020 17.668 66.853 14.365 -99.200 -91.000 PHE 24 1.000 14.416 60.429 3.323 -99.200 -91.000 HIS 39 0.900 17.920 81.237 32.937 -99.200 -91.000 TYR 47 0.840 33.711 81.501 27.948 -99.200 -91.000 PHE 51 1.000 22.569 85.124 18.538 -99.200 -91.000 HIS 52 0.900 22.772 79.503 12.264 -99.200 -91.000 PHE 59 1.000 13.504 86.512 5.867 -99.200 -91.000 PHE 73 1.000 20.432 84.801 23.613 -99.200 -91.000 PHE 92 1.000 21.784 78.016 7.059 -99.200 -91.000 HIS 94 0.900 12.581 83.827 2.549 -99.200 -91.000 PHE 97 1.000 19.049 84.378 2.017 -99.200 -91.000 PHE 102 1.000 28.482 87.021 1.535 -99.200 -91.000 PHE 112 1.000 17.031 89.771 2.198 -99.200 -91.000 HIS 119 0.900 21.090 96.129 8.080 -99.200 -91.000 PHE 132 1.000 29.096 87.857 11.055 -99.200 -91.000 TRP 135 1.040 28.016 75.805 6.077 -99.200 -91.000 TRP6 135 1.020 25.714 75.302 6.056 -99.200 -91.000 TYR 143 0.840 21.271 69.726 -11.964 -99.200 -91.000 TYR 166 0.840 29.356 97.782 8.546 -99.200 -91.000 TYR 172 0.840 30.954 97.002 14.699 -99.200 -91.000 PHE 190 1.000 30.353 77.659 -6.157 -99.200 -91.000 HIS 196 0.900 39.306 72.879 -2.238 -99.200 -91.000 PHE 200 1.000 37.088 83.372 -1.021 -99.200 -91.000 HIS 206 0.900 39.704 95.078 3.577 -99.200 -91.000 HIS 218 0.900 30.698 71.269 7.879 -99.200 -91.000 PHE 226 1.000 38.366 68.674 12.760 -99.200 -91.000 HIS 228 0.900 47.338 64.204 8.474 -99.200 -91.000 TRP 235 1.040 53.032 75.442 8.775 -99.200 -91.000 TRP6 235 1.020 52.732 75.873 6.474 -99.200 -91.000 PHE 240 1.000 41.348 84.281 12.291 -99.200 -91.000 HIS 241 0.900 33.995 79.240 16.780 -99.200 -91.000 TYR 252 0.840 22.713 60.913 7.629 -99.200 -91.000 PHE 258 1.000 35.517 66.067 19.919 -99.200 -91.000 HIS 260 0.900 28.334 59.866 21.618 -99.200 -91.000 PHE 267 1.000 44.476 59.895 22.237 -99.200 -91.000 PHE 268 1.000 46.699 60.268 17.660 -99.200 -91.000 PHE 277 1.000 51.163 72.143 15.248 -99.200 -91.000 TYR 284 0.840 40.895 77.069 18.663 -99.200 -91.000 HIS 289 0.900 29.879 76.441 18.069 -99.200 -91.000 PHE 290 1.000 31.709 70.340 22.552 -99.200 -91.000 TYR 292 0.840 24.957 68.254 20.351 -99.200 -91.000 TYR 300 0.840 13.425 69.552 24.697 -99.200 -91.000 TRP 304 1.040 17.910 69.727 28.607 -99.200 -91.000 TRP6 304 1.020 18.763 71.615 27.495 -99.200 -91.000 TYR 314 0.840 38.032 69.279 24.366 -99.200 -91.000 PHE 324 1.000 49.883 59.674 22.856 -99.200 -91.000 PHE 340 1.000 60.307 64.496 20.609 -99.200 -91.000 PHE 363 1.000 72.123 62.622 -5.817 -99.200 -91.000 PHE 366 1.000 71.543 58.745 2.012 -99.200 -91.000 PHE 376 1.000 61.461 56.162 9.211 -99.200 -91.000 PHE 378 1.000 56.464 56.444 11.306 -99.200 -91.000 HIS 388 0.900 49.218 56.518 27.834 -99.200 -91.000