============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. TYR 13 0.840 -7.146 42.840 56.101 -99.200 -91.000 TRP 14 1.040 -1.527 43.053 47.508 -99.200 -91.000 TRP6 14 1.020 -0.334 45.045 47.951 -99.200 -91.000 TRP 20 1.040 6.448 51.472 42.889 -99.200 -91.000 TRP6 20 1.020 4.405 52.095 41.911 -99.200 -91.000 TYR 25 0.840 10.896 37.580 37.481 -99.200 -91.000 HIS 26 0.900 10.513 34.933 33.749 -99.200 -91.000 TYR 28 0.840 6.417 38.862 30.993 -99.200 -91.000 TYR 35 0.840 8.047 40.756 43.308 -99.200 -91.000 TYR 38 0.840 -3.329 37.830 47.530 -99.200 -91.000 TYR 53 0.840 13.765 39.407 43.677 -99.200 -91.000 PHE 57 1.000 10.410 40.237 56.984 -99.200 -91.000 TYR 78 0.840 -2.448 27.972 60.808 -99.200 -91.000 HIS 83 0.900 6.117 29.201 41.490 -99.200 -91.000 HIS 88 0.900 5.557 34.495 43.195 -99.200 -91.000 HIS 96 0.900 11.060 29.192 60.529 -99.200 -91.000 PHE 99 1.000 4.622 36.630 61.696 -99.200 -91.000 TYR 105 0.840 -0.230 24.615 56.892 -99.200 -91.000 HIS 117 0.900 14.696 28.146 45.295 -99.200 -91.000 TYR 118 0.840 14.463 30.568 50.075 -99.200 -91.000 PHE 126 1.000 9.647 23.130 55.097 -99.200 -91.000 PHE 144 1.000 -3.435 24.360 51.744 -99.200 -91.000 HIS 151 0.900 6.203 29.463 36.391 -99.200 -91.000 TRP 152 1.040 8.804 27.020 38.105 -99.200 -91.000 TRP6 152 1.020 10.398 27.843 39.673 -99.200 -91.000 PHE 157 1.000 -4.458 27.413 40.804 -99.200 -91.000 PHE 167 1.000 -6.196 33.799 48.755 -99.200 -91.000 PHE 172 1.000 -6.562 31.791 36.502 -99.200 -91.000 HIS 175 0.900 5.329 39.374 35.790 -99.200 -91.000 TYR 189 0.840 -4.604 47.432 24.986 -99.200 -91.000 PHE 198 1.000 1.917 35.812 34.535 -99.200 -91.000 TYR 199 0.840 -2.467 31.120 28.381 -99.200 -91.000 PHE 214 1.000 -9.058 27.099 33.673 -99.200 -91.000 HIS 233 0.900 4.434 37.826 39.743 -99.200 -91.000 TRP 237 1.040 -7.641 38.263 37.453 -99.200 -91.000 TRP6 237 1.020 -7.953 39.381 35.383 -99.200 -91.000 TYR 247 0.840 -4.820 32.365 32.378 -99.200 -91.000 TRP 250 1.040 -5.228 34.353 25.618 -99.200 -91.000 TRP6 250 1.020 -5.227 35.650 27.607 -99.200 -91.000 TYR 263 0.840 12.397 42.920 9.913 -99.200 -91.000 HIS 267 0.900 24.795 43.938 4.241 -99.200 -91.000 HIS 275 0.900 8.959 47.366 6.232 -99.200 -91.000 TYR 291 0.840 6.166 42.384 17.485 -99.200 -91.000 HIS 294 0.900 19.784 45.711 16.132 -99.200 -91.000 TYR 319 0.840 30.664 33.797 7.540 -99.200 -91.000 TYR 323 0.840 21.681 38.955 12.331 -99.200 -91.000 TYR 332 0.840 10.452 33.081 25.304 -99.200 -91.000 PHE 338 1.000 2.928 30.797 21.277 -99.200 -91.000 PHE 349 1.000 10.348 37.259 5.992 -99.200 -91.000 PHE 371 1.000 5.007 28.849 15.578 -99.200 -91.000 TYR 380 0.840 22.441 36.579 -5.792 -99.200 -91.000 TYR 381 0.840 24.219 39.295 -2.686 -99.200 -91.000 PHE 392 1.000 0.255 42.465 -1.604 -99.200 -91.000