============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 2 0.900 34.671 28.264 118.851 -99.200 -91.000 PHE 7 1.000 28.530 24.341 102.994 -99.200 -91.000 HIS 13 0.900 31.671 18.881 86.680 -99.200 -91.000 HIS 23 0.900 18.128 18.920 77.233 -99.200 -91.000 TYR 28 0.840 26.739 21.727 70.430 -99.200 -91.000 PHE 35 1.000 34.367 23.978 62.697 -99.200 -91.000 TYR 45 0.840 32.407 31.391 69.896 -99.200 -91.000 PHE 58 1.000 30.007 28.814 85.362 -99.200 -91.000 PHE 63 1.000 20.702 22.558 97.603 -99.200 -91.000 TYR 64 0.840 22.162 23.070 108.555 -99.200 -91.000 PHE 76 1.000 10.703 25.612 107.893 -99.200 -91.000 PHE 78 1.000 16.056 27.787 106.740 -99.200 -91.000 TRP 88 1.040 15.584 36.289 102.970 -99.200 -91.000 TRP6 88 1.020 14.283 38.066 102.110 -99.200 -91.000 HIS 103 0.900 10.160 20.471 103.660 -99.200 -91.000 TYR 105 0.840 7.090 30.153 111.484 -99.200 -91.000 TYR 113 0.840 4.075 34.214 115.615 -99.200 -91.000 PHE 126 1.000 4.151 37.842 108.132 -99.200 -91.000 PHE 127 1.000 12.417 41.383 109.380 -99.200 -91.000 TYR 141 0.840 17.779 35.876 113.239 -99.200 -91.000 PHE 143 1.000 11.018 33.268 111.583 -99.200 -91.000 PHE 152 1.000 13.179 36.681 92.827 -99.200 -91.000 TYR 156 0.840 10.572 29.027 97.024 -99.200 -91.000 PHE 161 1.000 16.245 27.677 97.375 -99.200 -91.000 TRP 169 1.040 29.051 42.128 106.122 -99.200 -91.000 TRP6 169 1.020 29.903 42.978 108.152 -99.200 -91.000 PHE 195 1.000 30.238 33.645 107.694 -99.200 -91.000 PHE 197 1.000 30.978 29.459 103.895 -99.200 -91.000 TYR 198 0.840 38.431 22.005 105.323 -99.200 -91.000 HIS 202 0.900 38.692 15.742 100.642 -99.200 -91.000 HIS 205 0.900 29.234 16.733 93.870 -99.200 -91.000 PHE 208 1.000 32.494 19.433 106.526 -99.200 -91.000 PHE 218 1.000 37.425 23.327 109.850 -99.200 -91.000 TYR 219 0.840 43.912 28.477 110.561 -99.200 -91.000 TYR 225 0.840 42.043 37.740 110.637 -99.200 -91.000 HIS 230 0.900 29.895 47.523 99.689 -99.200 -91.000 TYR 233 0.840 27.417 43.724 97.997 -99.200 -91.000 TRP 234 1.040 30.888 38.284 104.103 -99.200 -91.000 TRP6 234 1.020 31.756 38.726 106.255 -99.200 -91.000 HIS 241 0.900 49.747 41.509 89.948 -99.200 -91.000 PHE 267 1.000 42.987 40.052 84.228 -99.200 -91.000 PHE 282 1.000 23.698 30.019 70.772 -99.200 -91.000 PHE 285 1.000 30.464 23.332 78.945 -99.200 -91.000 TYR 286 0.840 34.949 30.919 78.528 -99.200 -91.000 PHE 298 1.000 42.427 33.538 87.655 -99.200 -91.000 PHE 300 1.000 43.071 36.954 92.459 -99.200 -91.000 TYR 307 0.840 45.901 36.148 100.023 -99.200 -91.000 TYR 313 0.840 44.092 24.661 94.346 -99.200 -91.000 TYR 314 0.840 42.355 28.069 85.998 -99.200 -91.000 HIS 317 0.900 40.194 15.582 84.501 -99.200 -91.000 PHE 335 1.000 30.397 42.110 89.882 -99.200 -91.000 PHE 340 1.000 39.936 39.622 88.735 -99.200 -91.000 PHE 346 1.000 41.144 32.969 97.284 -99.200 -91.000 TYR 350 0.840 44.917 30.696 99.071 -99.200 -91.000 PHE 351 1.000 39.440 28.070 107.940 -99.200 -91.000 PHE 354 1.000 33.933 34.374 104.487 -99.200 -91.000 TYR 356 0.840 28.602 38.813 110.164 -99.200 -91.000 HIS 359 0.900 32.774 45.984 110.203 -99.200 -91.000