============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. HIS 12 0.900 124.932 70.385 -0.300 -99.200 -91.000 HIS 14 0.900 134.392 73.037 -2.382 -99.200 -91.000 PHE 19 1.000 124.513 72.520 7.440 -99.200 -91.000 TYR 20 0.840 118.362 78.159 10.810 -99.200 -91.000 TRP 34 1.040 95.763 72.095 16.437 -99.200 -91.000 TRP6 34 1.020 96.753 73.582 17.974 -99.200 -91.000 PHE 38 1.000 95.031 71.803 21.557 -99.200 -91.000 HIS 44 0.900 93.035 81.227 11.697 -99.200 -91.000 TYR 45 0.840 103.520 79.066 11.673 -99.200 -91.000 PHE 66 1.000 99.180 80.055 6.533 -99.200 -91.000 PHE 89 1.000 96.917 93.403 10.042 -99.200 -91.000 HIS 91 0.900 100.579 94.139 16.308 -99.200 -91.000 PHE 101 1.000 98.800 94.629 1.434 -99.200 -91.000 PHE 112 1.000 88.187 95.749 19.522 -99.200 -91.000 PHE 116 1.000 92.664 107.464 20.879 -99.200 -91.000 HIS 122 0.900 83.031 104.836 11.595 -99.200 -91.000 TYR 124 0.840 92.029 105.569 7.566 -99.200 -91.000 HIS 125 0.900 89.323 95.997 6.711 -99.200 -91.000 PHE 149 1.000 100.761 94.019 21.807 -99.200 -91.000 HIS 158 0.900 84.639 103.171 26.397 -99.200 -91.000 TYR 162 0.840 84.632 104.567 20.486 -99.200 -91.000 PHE 175 1.000 92.892 82.821 26.140 -99.200 -91.000 HIS 176 0.900 100.167 84.274 23.217 -99.200 -91.000 TYR 187 0.840 97.142 78.245 27.311 -99.200 -91.000 TYR 188 0.840 88.902 75.657 33.936 -99.200 -91.000 PHE 198 1.000 81.063 84.266 22.814 -99.200 -91.000 HIS 206 0.900 79.415 94.320 19.184 -99.200 -91.000 TYR 209 0.840 81.018 84.132 14.078 -99.200 -91.000 HIS 218 0.900 107.518 75.392 24.904 -99.200 -91.000 TYR 228 0.840 94.130 70.059 33.647 -99.200 -91.000 PHE 236 1.000 84.459 78.168 32.120 -99.200 -91.000 PHE 237 1.000 83.724 80.328 25.103 -99.200 -91.000 PHE 251 1.000 101.502 71.588 18.974 -99.200 -91.000 PHE 252 1.000 100.977 73.388 14.260 -99.200 -91.000 HIS 255 0.900 109.977 69.775 18.831 -99.200 -91.000 TYR 256 0.840 110.381 73.664 8.764 -99.200 -91.000 TYR 273 0.840 139.817 71.942 26.933 -99.200 -91.000 TYR 275 0.840 135.688 74.321 22.086 -99.200 -91.000 PHE 276 1.000 135.547 83.365 20.291 -99.200 -91.000 PHE 277 1.000 130.469 76.468 18.332 -99.200 -91.000 TYR 282 0.840 124.311 91.080 18.539 -99.200 -91.000 PHE 285 1.000 122.735 79.256 18.187 -99.200 -91.000 PHE 290 1.000 115.509 89.531 22.660 -99.200 -91.000 TYR 309 0.840 130.841 64.464 27.388 -99.200 -91.000 TYR 315 0.840 133.178 83.251 24.752 -99.200 -91.000 HIS 327 0.900 127.151 83.147 29.530 -99.200 -91.000 HIS 335 0.900 140.155 68.594 18.251 -99.200 -91.000 TRP 339 1.040 130.703 71.501 9.660 -99.200 -91.000 TRP6 339 1.020 129.396 73.422 9.190 -99.200 -91.000 TYR 341 0.840 122.457 67.548 15.166 -99.200 -91.000 PHE 342 1.000 123.928 74.706 19.377 -99.200 -91.000 TRP 345 1.040 118.354 77.348 17.273 -99.200 -91.000 TRP6 345 1.020 118.370 77.175 19.646 -99.200 -91.000 TYR 348 0.840 108.748 83.061 18.523 -99.200 -91.000 PHE 356 1.000 126.728 94.372 15.931 -99.200 -91.000 PHE 359 1.000 131.043 87.561 11.632 -99.200 -91.000 TYR 362 0.840 119.388 81.749 7.654 -99.200 -91.000 TYR 365 0.840 122.148 72.568 2.525 -99.200 -91.000 TYR 366 0.840 113.711 73.937 2.698 -99.200 -91.000