============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 78 rings ring int. center anis. iso. TYR 5 0.840 -25.311 17.369 103.658 -99.200 -91.000 TYR 19 0.840 -11.159 24.294 105.953 -99.200 -91.000 TYR 28 0.840 -20.379 25.316 112.138 -99.200 -91.000 PHE 33 1.000 -20.766 15.820 98.652 -99.200 -91.000 HIS 47 0.900 1.289 6.250 105.218 -99.200 -91.000 TYR 54 0.840 2.529 -2.577 101.387 -99.200 -91.000 PHE 61 1.000 3.362 2.724 101.097 -99.200 -91.000 TRP 89 1.040 -3.104 2.142 60.873 -99.200 -91.000 TRP6 89 1.020 -2.808 3.964 62.347 -99.200 -91.000 PHE 94 1.000 6.461 11.361 66.334 -99.200 -91.000 PHE 95 1.000 -2.497 9.119 66.541 -99.200 -91.000 HIS 125 0.900 0.972 8.969 98.097 -99.200 -91.000 TRP 126 1.040 1.471 11.692 104.907 -99.200 -91.000 TRP6 126 1.020 1.965 13.683 106.088 -99.200 -91.000 PHE 133 1.000 6.565 26.328 105.102 -99.200 -91.000 TRP 153 1.040 2.574 32.087 110.938 -99.200 -91.000 TRP6 153 1.020 1.726 30.411 109.499 -99.200 -91.000 TYR 157 0.840 3.882 26.197 111.625 -99.200 -91.000 TYR 163 0.840 -6.390 19.505 115.021 -99.200 -91.000 PHE 164 1.000 -0.763 16.051 109.373 -99.200 -91.000 PHE 171 1.000 12.049 6.277 112.738 -99.200 -91.000 HIS 177 0.900 17.915 9.465 114.212 -99.200 -91.000 TYR 188 0.840 27.887 20.190 108.024 -99.200 -91.000 PHE 194 1.000 23.330 18.179 110.383 -99.200 -91.000 PHE 208 1.000 2.692 -1.151 112.614 -99.200 -91.000 TRP 211 1.040 5.059 5.160 108.886 -99.200 -91.000 TRP6 211 1.020 6.798 6.672 109.301 -99.200 -91.000 PHE 218 1.000 -13.983 13.787 111.174 -99.200 -91.000 PHE 233 1.000 -17.491 13.390 107.857 -99.200 -91.000 PHE 236 1.000 -22.971 11.894 101.269 -99.200 -91.000 HIS 257 0.900 -23.664 19.820 88.457 -99.200 -91.000 HIS 259 0.900 -20.875 12.241 86.854 -99.200 -91.000 PHE 267 1.000 -28.056 13.451 93.426 -99.200 -91.000 TYR 274 0.840 -21.648 26.163 99.082 -99.200 -91.000 HIS 282 0.900 -7.601 17.341 90.094 -99.200 -91.000 PHE 292 1.000 -14.876 31.788 91.759 -99.200 -91.000 TYR 313 0.840 1.997 36.434 90.954 -99.200 -91.000 PHE 321 1.000 17.553 9.531 95.435 -99.200 -91.000 TYR 349 0.840 33.348 -13.573 117.272 -99.200 -91.000 TYR 353 0.840 28.283 -3.652 126.668 -99.200 -91.000 HIS 362 0.900 29.278 4.116 119.926 -99.200 -91.000 TRP 365 1.040 20.834 3.415 124.147 -99.200 -91.000 TRP6 365 1.020 20.788 3.380 121.782 -99.200 -91.000 TRP 366 1.040 26.232 1.888 119.554 -99.200 -91.000 TRP6 366 1.020 25.722 3.728 118.193 -99.200 -91.000 HIS 373 0.900 23.965 -8.263 113.845 -99.200 -91.000 HIS 377 0.900 21.678 -13.040 113.865 -99.200 -91.000 PHE 386 1.000 20.935 -9.811 110.324 -99.200 -91.000 PHE 397 1.000 14.938 27.906 103.883 -99.200 -91.000 HIS 401 0.900 21.660 25.267 106.945 -99.200 -91.000 TRP 403 1.040 20.298 23.435 101.282 -99.200 -91.000 TRP6 403 1.020 21.481 25.203 100.189 -99.200 -91.000 HIS 404 0.900 13.008 19.574 105.198 -99.200 -91.000 HIS 408 0.900 14.167 10.436 104.047 -99.200 -91.000 PHE 412 1.000 15.747 4.047 95.297 -99.200 -91.000 TYR 414 0.840 17.419 0.357 97.561 -99.200 -91.000 TRP 429 1.040 22.661 11.247 101.792 -99.200 -91.000 TRP6 429 1.020 23.603 12.620 103.475 -99.200 -91.000 PHE 431 1.000 20.892 18.208 101.299 -99.200 -91.000 PHE 432 1.000 12.495 17.489 100.162 -99.200 -91.000 TRP 444 1.040 -2.077 27.411 80.427 -99.200 -91.000 TRP6 444 1.020 -3.136 26.575 78.491 -99.200 -91.000 PHE 445 1.000 -6.971 24.085 85.540 -99.200 -91.000 TYR 453 0.840 -12.185 11.034 87.445 -99.200 -91.000 PHE 460 1.000 1.542 21.679 86.130 -99.200 -91.000 PHE 462 1.000 7.891 25.831 87.762 -99.200 -91.000 PHE 464 1.000 12.480 24.174 89.154 -99.200 -91.000 PHE 490 1.000 27.999 11.334 95.393 -99.200 -91.000 PHE 498 1.000 19.364 20.161 90.375 -99.200 -91.000 HIS 511 0.900 -5.805 27.213 96.485 -99.200 -91.000 PHE 515 1.000 -1.457 40.429 105.744 -99.200 -91.000 PHE 531 1.000 -8.538 38.674 98.791 -99.200 -91.000 PHE 533 1.000 -17.609 34.699 94.909 -99.200 -91.000 PHE 537 1.000 -14.719 30.521 104.461 -99.200 -91.000 TYR 548 0.840 6.190 25.930 99.883 -99.200 -91.000 TYR 566 0.840 -14.467 34.863 108.342 -99.200 -91.000 PHE 571 1.000 -20.382 31.413 107.227 -99.200 -91.000 PHE 576 1.000 -28.083 15.692 116.067 -99.200 -91.000