============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 76 rings ring int. center anis. iso. TRP 17 1.040 42.140 18.901 99.972 -99.200 -91.000 TRP6 17 1.020 40.495 18.483 98.328 -99.200 -91.000 TYR 20 0.840 35.497 30.638 101.101 -99.200 -91.000 PHE 24 1.000 35.032 29.145 91.633 -99.200 -91.000 PHE 31 1.000 33.360 32.101 96.733 -99.200 -91.000 HIS 39 0.900 38.979 38.657 101.279 -99.200 -91.000 PHE 43 1.000 38.760 37.619 95.667 -99.200 -91.000 TYR 51 0.840 46.300 26.966 99.159 -99.200 -91.000 HIS 59 0.900 41.610 50.678 84.846 -99.200 -91.000 TYR 61 0.840 40.563 41.368 83.934 -99.200 -91.000 TRP 66 1.040 48.646 40.538 75.476 -99.200 -91.000 TRP6 66 1.020 48.547 39.236 73.500 -99.200 -91.000 PHE 74 1.000 50.050 30.372 76.368 -99.200 -91.000 HIS 75 0.900 48.871 23.364 75.663 -99.200 -91.000 TYR 77 0.840 39.486 24.744 80.632 -99.200 -91.000 PHE 80 1.000 39.756 19.569 83.655 -99.200 -91.000 PHE 86 1.000 34.985 17.582 74.832 -99.200 -91.000 HIS 92 0.900 55.884 15.222 74.557 -99.200 -91.000 TYR 93 0.840 49.562 20.353 70.585 -99.200 -91.000 HIS 108 0.900 44.197 36.667 56.174 -99.200 -91.000 TYR 119 0.840 22.282 33.442 53.274 -99.200 -91.000 HIS 123 0.900 17.855 29.507 51.630 -99.200 -91.000 TRP 137 1.040 1.357 30.654 63.334 -99.200 -91.000 TRP6 137 1.020 3.073 32.220 63.771 -99.200 -91.000 HIS 138 0.900 5.737 23.964 61.894 -99.200 -91.000 PHE 145 1.000 14.121 29.275 65.494 -99.200 -91.000 TYR 147 0.840 23.484 24.552 71.639 -99.200 -91.000 PHE 149 1.000 16.209 25.494 62.529 -99.200 -91.000 TYR 155 0.840 28.315 17.560 61.147 -99.200 -91.000 TYR 159 0.840 33.362 18.744 62.152 -99.200 -91.000 HIS 168 0.900 14.902 15.535 45.330 -99.200 -91.000 HIS 177 0.900 25.403 13.183 59.500 -99.200 -91.000 PHE 182 1.000 20.689 20.677 68.619 -99.200 -91.000 HIS 183 0.900 17.936 13.521 70.159 -99.200 -91.000 PHE 185 1.000 27.420 19.953 70.756 -99.200 -91.000 HIS 207 0.900 22.357 10.445 78.630 -99.200 -91.000 TRP 216 1.040 34.644 10.072 70.944 -99.200 -91.000 TRP6 216 1.020 35.042 8.758 72.871 -99.200 -91.000 HIS 229 0.900 32.411 24.096 49.757 -99.200 -91.000 TRP 233 1.040 38.696 24.530 62.100 -99.200 -91.000 TRP6 233 1.020 37.398 22.625 62.625 -99.200 -91.000 TYR 237 0.840 42.259 19.368 64.859 -99.200 -91.000 HIS 240 0.900 48.746 19.690 64.459 -99.200 -91.000 TRP 260 1.040 31.170 21.373 74.358 -99.200 -91.000 TRP6 260 1.020 32.714 22.718 75.539 -99.200 -91.000 PHE 271 1.000 17.611 31.403 75.220 -99.200 -91.000 TRP 272 1.040 21.645 33.655 76.819 -99.200 -91.000 TRP6 272 1.020 20.100 33.712 78.611 -99.200 -91.000 PHE 276 1.000 19.398 39.597 76.758 -99.200 -91.000 TRP 296 1.040 13.917 48.880 48.712 -99.200 -91.000 TRP6 296 1.020 14.915 50.948 48.157 -99.200 -91.000 PHE 325 1.000 35.328 30.441 86.133 -99.200 -91.000 PHE 344 1.000 48.377 42.869 95.562 -99.200 -91.000 PHE 355 1.000 33.069 34.957 86.232 -99.200 -91.000 PHE 357 1.000 28.303 37.102 84.233 -99.200 -91.000 TYR 367 0.840 30.087 47.965 79.937 -99.200 -91.000 PHE 373 1.000 19.404 43.865 74.657 -99.200 -91.000 TYR 375 0.840 18.368 49.846 70.517 -99.200 -91.000 PHE 378 1.000 29.163 47.188 74.191 -99.200 -91.000 PHE 389 1.000 31.990 51.070 76.389 -99.200 -91.000 TYR 390 0.840 36.659 56.758 78.956 -99.200 -91.000 TYR 399 0.840 35.448 48.068 75.030 -99.200 -91.000 TRP 403 1.040 34.254 38.160 70.831 -99.200 -91.000 TRP6 403 1.020 33.021 36.567 69.599 -99.200 -91.000 HIS 407 0.900 50.478 34.355 75.481 -99.200 -91.000 HIS 409 0.900 43.637 36.099 70.226 -99.200 -91.000 TYR 415 0.840 32.255 30.105 60.794 -99.200 -91.000 PHE 423 1.000 19.257 31.215 63.854 -99.200 -91.000 PHE 425 1.000 21.244 40.524 57.551 -99.200 -91.000 HIS 430 0.900 14.472 34.195 53.792 -99.200 -91.000 PHE 445 1.000 22.940 34.087 83.099 -99.200 -91.000 TYR 450 0.840 27.658 32.273 86.631 -99.200 -91.000 PHE 452 1.000 32.342 24.276 81.997 -99.200 -91.000 HIS 459 0.900 12.587 28.345 83.175 -99.200 -91.000 TYR 465 0.840 10.097 27.654 63.046 -99.200 -91.000 HIS 470 0.900 -0.274 34.445 50.123 -99.200 -91.000