============================================================================= 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 91.067 82.772 35.776 -99.200 -91.000 TYR 19 0.840 93.715 76.294 21.472 -99.200 -91.000 TYR 28 0.840 84.912 74.681 28.171 -99.200 -91.000 PHE 33 1.000 97.225 84.712 33.162 -99.200 -91.000 HIS 47 0.900 97.356 94.745 10.367 -99.200 -91.000 TYR 54 0.840 100.942 103.421 10.472 -99.200 -91.000 PHE 61 1.000 101.735 98.309 9.823 -99.200 -91.000 TRP 89 1.040 137.387 100.372 28.290 -99.200 -91.000 TRP6 89 1.020 136.375 98.495 27.251 -99.200 -91.000 PHE 94 1.000 136.239 91.299 17.434 -99.200 -91.000 PHE 95 1.000 132.975 93.592 25.653 -99.200 -91.000 TRP 126 1.040 98.046 89.357 10.225 -99.200 -91.000 TRP6 126 1.020 97.153 87.328 9.384 -99.200 -91.000 PHE 133 1.000 100.380 74.913 4.959 -99.200 -91.000 TRP 153 1.040 93.937 68.779 6.791 -99.200 -91.000 TRP6 153 1.020 94.906 70.483 8.128 -99.200 -91.000 TYR 157 0.840 93.321 74.646 5.447 -99.200 -91.000 TYR 163 0.840 86.507 80.648 14.179 -99.200 -91.000 PHE 164 1.000 93.447 84.574 10.844 -99.200 -91.000 PHE 171 1.000 93.703 94.604 -2.211 -99.200 -91.000 HIS 177 0.900 94.468 91.595 -8.218 -99.200 -91.000 TYR 188 0.840 104.005 81.678 -15.895 -99.200 -91.000 PHE 194 1.000 100.174 83.302 -12.343 -99.200 -91.000 PHE 208 1.000 90.186 101.802 6.926 -99.200 -91.000 TRP 211 1.040 95.014 95.719 5.638 -99.200 -91.000 TRP6 211 1.020 95.275 94.264 3.803 -99.200 -91.000 PHE 218 1.000 87.399 86.373 22.785 -99.200 -91.000 PHE 233 1.000 89.384 86.834 27.156 -99.200 -91.000 PHE 236 1.000 93.905 88.370 34.450 -99.200 -91.000 HIS 257 0.900 106.462 81.219 38.744 -99.200 -91.000 HIS 259 0.900 108.265 88.875 36.936 -99.200 -91.000 PHE 267 1.000 100.357 87.452 41.738 -99.200 -91.000 TYR 274 0.840 97.039 74.507 33.609 -99.200 -91.000 HIS 282 0.900 109.488 84.038 23.364 -99.200 -91.000 PHE 292 1.000 106.361 69.311 29.423 -99.200 -91.000 TYR 313 0.840 112.695 65.432 13.755 -99.200 -91.000 PHE 321 1.000 111.996 92.441 -1.972 -99.200 -91.000 TYR 349 0.840 94.974 115.222 -22.888 -99.200 -91.000 TYR 353 0.840 85.408 104.629 -21.886 -99.200 -91.000 HIS 362 0.900 92.417 97.028 -20.695 -99.200 -91.000 TRP 365 1.040 85.558 97.043 -14.338 -99.200 -91.000 TRP6 365 1.020 87.730 97.178 -13.400 -99.200 -91.000 TRP 366 1.040 91.478 99.203 -17.510 -99.200 -91.000 TRP6 366 1.020 92.753 97.397 -16.762 -99.200 -91.000 HIS 373 0.900 95.524 109.502 -13.477 -99.200 -91.000 HIS 377 0.900 94.231 114.144 -11.175 -99.200 -91.000 PHE 386 1.000 97.677 111.178 -9.370 -99.200 -91.000 PHE 397 1.000 104.298 73.683 -2.549 -99.200 -91.000 HIS 401 0.900 103.309 76.390 -9.814 -99.200 -91.000 TRP 403 1.040 108.113 78.413 -6.686 -99.200 -91.000 TRP6 403 1.020 109.664 76.841 -7.496 -99.200 -91.000 HIS 404 0.900 101.906 81.784 -1.031 -99.200 -91.000 HIS 408 0.900 102.859 90.989 -1.476 -99.200 -91.000 PHE 412 1.000 111.249 97.647 -0.011 -99.200 -91.000 TYR 414 0.840 109.416 101.353 -2.234 -99.200 -91.000 TRP 429 1.040 107.757 90.653 -8.872 -99.200 -91.000 TRP6 429 1.020 106.530 89.221 -10.306 -99.200 -91.000 PHE 431 1.000 108.023 83.663 -7.241 -99.200 -91.000 PHE 432 1.000 106.520 84.074 1.188 -99.200 -91.000 TRP 444 1.040 120.925 74.606 20.813 -99.200 -91.000 TRP6 444 1.020 122.343 75.464 22.493 -99.200 -91.000 PHE 445 1.000 114.400 77.574 24.086 -99.200 -91.000 TYR 453 0.840 110.339 90.237 28.533 -99.200 -91.000 PHE 460 1.000 116.366 80.114 15.782 -99.200 -91.000 PHE 462 1.000 117.060 76.229 9.197 -99.200 -91.000 PHE 464 1.000 117.150 77.945 4.504 -99.200 -91.000 PHE 490 1.000 115.470 91.251 -11.834 -99.200 -91.000 PHE 498 1.000 117.981 82.236 -2.266 -99.200 -91.000 HIS 506 0.900 105.439 82.689 6.457 -99.200 -91.000 HIS 511 0.900 104.522 73.996 19.426 -99.200 -91.000 PHE 515 1.000 97.939 60.452 12.218 -99.200 -91.000 PHE 531 1.000 102.187 62.421 21.237 -99.200 -91.000 PHE 533 1.000 102.711 66.199 31.081 -99.200 -91.000 PHE 537 1.000 94.353 70.081 25.329 -99.200 -91.000 TYR 548 0.840 105.141 75.470 7.055 -99.200 -91.000 TYR 566 0.840 90.948 65.615 23.675 -99.200 -91.000 PHE 571 1.000 90.035 68.772 29.753 -99.200 -91.000 PHE 576 1.000 78.436 83.920 34.596 -99.200 -91.000