============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. HIS 8 0.900 -1.409 -14.970 5.214 -99.200 -91.000 PHE 9 1.000 5.551 -15.643 10.354 -99.200 -91.000 TYR 10 0.840 3.548 -11.943 2.732 -99.200 -91.000 TYR 12 0.840 12.295 -6.636 -1.068 -99.200 -91.000 PHE 16 1.000 23.160 -4.586 2.451 -99.200 -91.000 HIS 29 0.900 21.907 -11.008 -2.346 -99.200 -91.000 PHE 34 1.000 9.393 -6.485 4.850 -99.200 -91.000 TYR 45 0.840 -4.005 -2.636 10.082 -99.200 -91.000 PHE 46 1.000 1.721 -6.253 4.303 -99.200 -91.000 PHE 52 1.000 20.862 -7.391 10.382 -99.200 -91.000 TRP 56 1.040 25.232 -10.345 10.670 -99.200 -91.000 TRP6 56 1.020 25.612 -8.029 10.920 -99.200 -91.000 TYR 57 0.840 23.616 -5.272 15.412 -99.200 -91.000 HIS 59 0.900 19.366 -12.964 21.773 -99.200 -91.000 HIS 67 0.900 11.039 -21.507 14.274 -99.200 -91.000 TRP 72 1.040 2.118 -12.121 20.555 -99.200 -91.000 TRP6 72 1.020 0.800 -11.082 18.899 -99.200 -91.000 PHE 73 1.000 -2.472 -15.231 14.270 -99.200 -91.000 PHE 81 1.000 -6.079 -5.918 19.267 -99.200 -91.000 TYR 84 0.840 0.072 1.912 20.247 -99.200 -91.000 TYR 109 0.840 2.413 4.328 15.656 -99.200 -91.000 PHE 112 1.000 -5.585 0.141 18.042 -99.200 -91.000 HIS 113 0.900 -0.840 5.328 16.998 -99.200 -91.000 PHE 118 1.000 7.874 11.693 9.075 -99.200 -91.000 TYR 122 0.840 21.822 13.711 2.864 -99.200 -91.000 TRP 149 1.040 40.484 6.899 13.525 -99.200 -91.000 TRP6 149 1.020 40.803 8.593 15.121 -99.200 -91.000 HIS 155 0.900 46.800 14.184 6.233 -99.200 -91.000 PHE 165 1.000 27.895 21.552 2.431 -99.200 -91.000 HIS 166 0.900 27.933 25.041 10.755 -99.200 -91.000 PHE 167 1.000 30.806 19.596 7.471 -99.200 -91.000 PHE 182 1.000 44.573 6.789 25.016 -99.200 -91.000 TYR 195 0.840 27.044 12.049 17.815 -99.200 -91.000 PHE 200 1.000 39.439 4.620 23.257 -99.200 -91.000 TYR 236 0.840 33.150 2.256 31.867 -99.200 -91.000 PHE 246 1.000 17.250 -3.372 15.498 -99.200 -91.000 HIS 264 0.900 20.401 7.028 34.713 -99.200 -91.000 TYR 274 0.840 23.674 -2.738 7.267 -99.200 -91.000 TYR 276 0.840 14.926 -4.565 2.313 -99.200 -91.000 TYR 281 0.840 6.026 6.721 8.086 -99.200 -91.000 PHE 282 1.000 5.909 2.665 11.051 -99.200 -91.000 TYR 292 0.840 23.392 16.293 19.675 -99.200 -91.000 TYR 301 0.840 24.151 5.114 1.867 -99.200 -91.000 TYR 302 0.840 22.464 0.848 3.711 -99.200 -91.000 PHE 303 1.000 18.664 -2.644 1.084 -99.200 -91.000 HIS 310 0.900 8.645 7.234 -5.286 -99.200 -91.000 PHE 321 1.000 11.578 8.857 5.719 -99.200 -91.000 TYR 334 0.840 10.717 -17.644 6.789 -99.200 -91.000 HIS 337 0.900 2.381 -27.440 0.109 -99.200 -91.000 HIS 338 0.900 0.761 -21.579 -1.871 -99.200 -91.000 HIS 339 0.900 10.855 -20.321 -0.078 -99.200 -91.000 HIS 340 0.900 6.135 -21.456 -6.205 -99.200 -91.000 HIS 341 0.900 14.484 -23.552 -5.523 -99.200 -91.000 HIS 342 0.900 10.858 -18.904 -9.562 -99.200 -91.000