============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. HIS 3 0.900 65.592 79.049 26.393 -99.200 -91.000 PHE 6 1.000 72.504 91.406 33.341 -99.200 -91.000 TYR 8 0.840 70.854 97.071 32.556 -99.200 -91.000 PHE 14 1.000 71.661 100.014 44.826 -99.200 -91.000 HIS 18 0.900 75.247 107.727 33.523 -99.200 -91.000 TYR 22 0.840 78.995 107.834 29.588 -99.200 -91.000 HIS 31 0.900 81.781 90.249 19.200 -99.200 -91.000 HIS 32 0.900 84.768 93.493 15.890 -99.200 -91.000 HIS 35 0.900 83.267 86.001 18.422 -99.200 -91.000 PHE 44 1.000 95.443 78.113 27.057 -99.200 -91.000 TRP 47 1.040 86.192 79.392 25.773 -99.200 -91.000 TRP6 47 1.020 84.651 81.184 25.678 -99.200 -91.000 TYR 54 0.840 78.886 68.890 18.435 -99.200 -91.000 PHE 59 1.000 77.085 65.018 20.850 -99.200 -91.000 TYR 85 0.840 83.724 67.636 41.878 -99.200 -91.000 HIS 96 0.900 63.908 62.205 42.762 -99.200 -91.000 PHE 98 1.000 65.834 64.261 48.534 -99.200 -91.000 TYR 99 0.840 70.794 60.167 39.224 -99.200 -91.000 PHE 114 1.000 80.469 63.778 40.319 -99.200 -91.000 TYR 123 0.840 84.179 61.628 48.952 -99.200 -91.000 PHE 134 1.000 83.635 50.043 40.591 -99.200 -91.000 PHE 152 1.000 92.745 55.513 36.482 -99.200 -91.000 PHE 155 1.000 87.935 54.623 44.985 -99.200 -91.000 TYR 163 0.840 83.431 44.542 37.164 -99.200 -91.000 TYR 173 0.840 83.614 53.550 29.419 -99.200 -91.000 TYR 192 0.840 92.230 51.912 30.730 -99.200 -91.000 PHE 195 1.000 84.926 59.135 24.894 -99.200 -91.000 PHE 205 1.000 86.362 79.891 29.775 -99.200 -91.000 PHE 235 1.000 73.967 85.277 25.147 -99.200 -91.000 TYR 246 0.840 79.976 90.580 24.283 -99.200 -91.000 TYR 248 0.840 76.858 88.591 35.003 -99.200 -91.000 TYR 256 0.840 86.898 95.224 41.154 -99.200 -91.000 TYR 267 0.840 65.017 83.263 46.101 -99.200 -91.000 TYR 273 0.840 78.401 70.346 44.053 -99.200 -91.000 PHE 274 1.000 75.128 77.461 36.291 -99.200 -91.000 TRP 277 1.040 80.769 75.489 35.199 -99.200 -91.000 TRP6 277 1.020 79.767 77.374 34.143 -99.200 -91.000 TRP 278 1.040 78.803 82.876 38.447 -99.200 -91.000 TRP6 278 1.020 79.386 83.863 40.519 -99.200 -91.000 PHE 282 1.000 81.823 85.276 35.719 -99.200 -91.000 PHE 294 1.000 85.554 85.721 48.109 -99.200 -91.000 PHE 300 1.000 69.405 84.517 49.513 -99.200 -91.000 HIS 305 0.900 65.141 81.559 57.662 -99.200 -91.000 TYR 310 0.840 78.073 90.723 56.106 -99.200 -91.000 PHE 319 1.000 78.044 92.480 41.749 -99.200 -91.000 HIS 330 0.900 58.528 66.997 39.874 -99.200 -91.000 TYR 346 0.840 48.570 84.297 54.192 -99.200 -91.000 PHE 354 1.000 51.251 83.448 45.345 -99.200 -91.000 TYR 360 0.840 63.050 86.916 42.120 -99.200 -91.000 HIS 367 0.900 68.625 90.603 50.346 -99.200 -91.000 TYR 385 0.840 67.588 75.368 23.524 -99.200 -91.000 PHE 387 1.000 74.578 72.642 32.373 -99.200 -91.000 TYR 389 0.840 70.587 81.072 25.222 -99.200 -91.000 TYR 392 0.840 78.807 80.502 23.764 -99.200 -91.000 PHE 393 1.000 74