============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. HIS 7 0.900 78.007 74.506 54.364 -99.200 -91.000 HIS 12 0.900 79.794 72.185 47.560 -99.200 -91.000 HIS 22 0.900 89.696 99.632 41.671 -99.200 -91.000 PHE 32 1.000 80.493 85.898 38.457 -99.200 -91.000 PHE 52 1.000 88.337 108.401 64.868 -99.200 -91.000 TYR 55 0.840 93.244 101.811 53.915 -99.200 -91.000 PHE 62 1.000 82.561 99.676 51.757 -99.200 -91.000 PHE 65 1.000 82.977 103.020 46.823 -99.200 -91.000 PHE 67 1.000 72.885 100.497 49.863 -99.200 -91.000 PHE 75 1.000 73.414 92.668 43.130 -99.200 -91.000 HIS 86 0.900 90.706 90.081 61.117 -99.200 -91.000 TRP 92 1.040 91.750 103.461 66.614 -99.200 -91.000 TRP6 92 1.020 89.763 102.253 66.181 -99.200 -91.000 TYR 110 0.840 82.338 98.793 59.826 -99.200 -91.000 PHE 115 1.000 79.018 98.444 56.697 -99.200 -91.000 HIS 119 0.900 86.563 88.724 62.299 -99.200 -91.000 PHE 146 1.000 75.445 95.546 76.975 -99.200 -91.000 TYR 162 0.840 76.906 89.947 66.826 -99.200 -91.000 HIS 172 0.900 101.980 75.361 63.183 -99.200 -91.000 HIS 175 0.900 97.134 72.185 67.259 -99.200 -91.000 HIS 186 0.900 85.202 84.663 71.498 -99.200 -91.000 PHE 190 1.000 79.203 86.880 72.541 -99.200 -91.000 PHE 213 1.000 97.317 85.992 49.404 -99.200 -91.000 HIS 215 0.900 106.764 88.437 49.158 -99.200 -91.000 HIS 220 0.900 98.174 75.701 45.265 -99.200 -91.000 TYR 221 0.840 91.112 72.591 52.053 -99.200 -91.000 TRP 232 1.040 84.652 71.226 67.487 -99.200 -91.000 TRP6 232 1.020 84.382 73.580 67.229 -99.200 -91.000 TYR 239 0.840 85.638 75.434 61.024 -99.200 -91.000 HIS 242 0.900 89.514 86.338 57.848 -99.200 -91.000 TYR 246 0.840 96.493 85.594 44.428 -99.200 -91.000 TYR 252 0.840 88.776 79.432 45.555 -99.200 -91.000 TRP 253 1.040 82.534 71.241 44.845 -99.200 -91.000 TRP6 253 1.020 82.850 69.135 45.873 -99.200 -91.000 HIS 259 0.900 80.698 71.021 56.839 -99.200 -91.000 PHE 260 1.000 87.628 74.773 56.519 -99.200 -91.000 PHE 271 1.000 98.229 88.842 40.630 -99.200 -91.000 PHE 278 1.000 101.072 96.462 35.707 -99.200 -91.000 TYR 309 0.840 99.588 103.420 51.957 -99.200 -91.000 TRP 310 1.040 106.340 100.061 47.313 -99.200 -91.000 TRP6 310 1.020 108.636 99.400 47.364 -99.200 -91.000 TYR 313 0.840 103.001 93.972 53.203 -99.200 -91.000 TYR 314 0.840 105.806 94.336 46.994 -99.200 -91.000 PHE 318 1.000 115.292 100.380 40.512 -99.200 -91.000 TYR 327 0.840 105.288 91.284 36.703 -99.200 -91.000 TYR 335 0.840 96.924 98.533 50.627 -99.200 -91.000 TYR 336 0.840 101.161 102.825 46.397 -99.200 -91.000 TRP 337 1.040 94.902 99.851 41.484 -99.200 -91.000 TRP6 337 1.020 95.948 100.096 39.371 -99.200 -91.000 HIS 339 0.900 99.549 109.623 43.577 -99.200 -91.000 TYR 363 0.840 100.371 92.628 24.670 -99.200 -91.000 PHE 368 1.000 91.642 85.523 19.928 -99.200 -91.000 HIS 381 0.900 83.694 99.180 32.693 -99.200 -91.000 TYR 388 0.840 82.172 89.886 34.914 -99.200 -91.000 TYR 394 0.840 87.096 83.028 45.817 -99.200 -91.000 TYR 396 0.840 84.199 73.792 39.992 -99.200 -91.000