============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 81 rings ring int. center anis. iso. HIS 1 0.900 74.077 15.870 2.574 -99.200 -91.000 HIS 7 0.900 68.354 17.457 -3.436 -99.200 -91.000 TYR 8 0.840 60.621 21.723 -2.953 -99.200 -91.000 HIS 9 0.900 64.523 27.780 -1.951 -99.200 -91.000 TYR 14 0.840 61.060 28.918 -12.534 -99.200 -91.000 TRP 26 1.040 46.679 21.653 -22.832 -99.200 -91.000 TRP6 26 1.020 46.592 23.742 -21.741 -99.200 -91.000 PHE 33 1.000 35.375 24.418 -8.298 -99.200 -91.000 TYR 36 0.840 33.325 15.577 -0.037 -99.200 -91.000 TYR 47 0.840 21.524 30.784 7.434 -99.200 -91.000 TRP 58 1.040 27.541 30.175 15.212 -99.200 -91.000 TRP6 58 1.020 27.637 28.261 13.834 -99.200 -91.000 TRP 59 1.040 23.258 27.897 11.128 -99.200 -91.000 TRP6 59 1.020 24.793 26.305 10.316 -99.200 -91.000 PHE 67 1.000 31.057 34.959 -0.923 -99.200 -91.000 TYR 70 0.840 39.854 28.423 -1.192 -99.200 -91.000 TYR 82 0.840 32.861 29.573 -11.878 -99.200 -91.000 TYR 93 0.840 41.698 29.358 -7.563 -99.200 -91.000 TYR 98 0.840 38.640 18.959 3.853 -99.200 -91.000 TYR 112 0.840 29.691 19.917 9.218 -99.200 -91.000 TYR 114 0.840 33.261 27.426 1.328 -99.200 -91.000 HIS 119 0.900 28.952 30.759 1.257 -99.200 -91.000 HIS 123 0.900 27.577 16.497 9.311 -99.200 -91.000 TYR 124 0.840 34.142 14.614 4.637 -99.200 -91.000 TRP 125 1.040 33.021 10.340 10.092 -99.200 -91.000 TRP6 125 1.020 32.438 8.194 9.322 -99.200 -91.000 TRP 130 1.040 37.299 19.143 19.842 -99.200 -91.000 TRP6 130 1.020 37.063 20.656 18.061 -99.200 -91.000 PHE 138 1.000 52.290 16.317 18.717 -99.200 -91.000 TRP 139 1.040 45.767 15.259 24.081 -99.200 -91.000 TRP6 139 1.020 43.453 15.045 24.521 -99.200 -91.000 HIS 140 0.900 47.363 24.798 20.191 -99.200 -91.000 PHE 156 1.000 50.116 16.851 -1.573 -99.200 -91.000 TYR 157 0.840 47.840 16.279 -11.783 -99.200 -91.000 TRP 161 1.040 47.566 20.098 -15.573 -99.200 -91.000 TRP6 161 1.020 47.093 22.331 -16.144 -99.200 -91.000 TYR 163 0.840 52.996 27.000 -11.072 -99.200 -91.000 TYR 168 0.840 55.327 20.982 0.029 -99.200 -91.000 HIS 177 0.900 48.706 35.633 -1.150 -99.200 -91.000 TYR 191 0.840 33.616 32.240 15.097 -99.200 -91.000 HIS 194 0.900 43.267 30.830 19.384 -99.200 -91.000 PHE 199 1.000 49.104 19.532 10.875 -99.200 -91.000 TYR 209 0.840 37.907 7.261 4.536 -99.200 -91.000 TYR 248 0.840 69.126 15.066 0.346 -99.200 -91.000 TYR 259 0.840 62.161 11.733 -0.185 -99.200 -91.000 PHE 260 1.000 60.332 19.736 1.300 -99.200 -91.000 HIS 261 0.900 52.569 17.070 2.624 -99.200 -91.000 HIS 262 0.900 53.419 11.183 1.999 -99.200 -91.000 HIS 263 0.900 60.646 11.164 2.921 -99.200 -91.000 TYR 277 0.840 70.379 40.605 7.490 -99.200 -91.000 PHE 279 1.000 71.676 45.783 5.851 -99.200 -91.000 PHE 281 1.000 78.857 52.015 10.743 -99.200 -91.000 TYR 293 0.840 37.478 54.733 8.660 -99.200 -91.000 TRP 294 1.040 41.498 48.309 7.131 -99.200 -91.000 TRP6 294 1.020 41.774 47.518 4.927 -99.200 -91.000 HIS 305 0.900 32.298 40.188 -3.589 -99.200 -91.000 TYR 313 0.840 51.719 46.655 -11.141 -99.200 -91.000 PHE 320 1.000 58.380 57.024 2.766 -99.200 -91.000 PHE 329 1.000 45.604 45.408 6.758 -99.200 -91.000 TYR 331 0.840 55.997 43.516 6.819 -99.200 -91.000 TYR 336 0.840 45.876 48.888 10.691 -99.200 -91.000 TYR 347 0.840 51.689 36.623 10.259 -99.200 -91.000 PHE 348 1.000 52.004 28.056 10.053 -99.200 -91.000 PHE 356 1.000 66.787 42.185 2.629 -99.200 -91.000 TYR 370 0.840 65.303 52.507 0.046 -99.200 -91.000 TYR 371 0.840 66.454 44.595 7.259 -99.200 -91.000 TYR 372 0.840 59.097 47.418 7.074 -99.200 -91.000 PHE 384 1.000 71.107 56.747 -6.009 -99.200 -91.000 PHE 387 1.000 68.510 47.718 -7.896 -99.200 -91.000 HIS 392 0.900 60.930 43.307 -18.647 -99.200 -91.000 PHE 393 1.000 67.595 37.863 -16.022 -99.200 -91.000 PHE 409 1.000 62.589 41.181 -4.624 -99.200 -91.000 HIS 410 0.900 57.084 38.937 2.174 -99.200 -91.000 TYR 421 0.840 59.886 26.639 14.356 -99.200 -91.000 TYR 426 0.840 60.774 25.110 0.892 -99.200 -91.000 TYR 428 0.840 55.931 25.090 10.612 -99.200 -91.000 HIS 430 0.900 58.241 28.631 0.463 -99.200 -91.000 HIS 434 0.900 48.740 35.605 8.134 -99.200 -91.000 PHE 456 1.000 61.535 33.818 -6.514 -99.200 -91.000 PHE 457 1.000 65.499 33.867 -14.649 -99.200 -91.000 TYR 475 0.840 54.342 35.666 -2.572 -99.200 -91.000