============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 84 rings ring int. center anis. iso. HIS 4 0.900 -22.047 18.267 -25.501 -99.200 -91.000 HIS 34 0.900 -22.746 17.971 -5.979 -99.200 -91.000 HIS 37 0.900 -11.147 18.568 -12.598 -99.200 -91.000 HIS 42 0.900 -6.868 19.601 -3.721 -99.200 -91.000 HIS 44 0.900 -2.701 10.880 -9.529 -99.200 -91.000 PHE 45 1.000 -0.651 18.322 -4.264 -99.200 -91.000 HIS 55 0.900 23.161 4.095 -4.612 -99.200 -91.000 PHE 62 1.000 15.685 6.199 -21.529 -99.200 -91.000 PHE 65 1.000 28.946 -1.848 -24.571 -99.200 -91.000 TYR 74 0.840 37.820 -14.001 -22.194 -99.200 -91.000 PHE 80 1.000 28.371 -7.115 -22.356 -99.200 -91.000 PHE 92 1.000 25.701 8.785 -14.617 -99.200 -91.000 TRP 105 1.040 25.309 17.029 0.937 -99.200 -91.000 TRP6 105 1.020 23.604 15.983 2.187 -99.200 -91.000 PHE 111 1.000 28.695 3.868 -14.882 -99.200 -91.000 PHE 115 1.000 24.819 -3.136 -20.989 -99.200 -91.000 TYR 116 0.840 15.720 -0.724 -21.803 -99.200 -91.000 TYR 122 0.840 24.167 -7.708 -17.831 -99.200 -91.000 PHE 132 1.000 29.029 -0.724 -0.306 -99.200 -91.000 PHE 133 1.000 31.839 2.626 2.266 -99.200 -91.000 PHE 139 1.000 23.200 -2.099 1.856 -99.200 -91.000 HIS 141 0.900 23.034 -3.744 11.866 -99.200 -91.000 PHE 142 1.000 28.155 1.918 4.720 -99.200 -91.000 TRP 160 1.040 34.908 9.314 11.201 -99.200 -91.000 TRP6 160 1.020 36.579 8.427 9.782 -99.200 -91.000 PHE 162 1.000 29.075 -0.226 9.936 -99.200 -91.000 TRP 163 1.040 32.973 3.950 7.401 -99.200 -91.000 TRP6 163 1.020 32.986 6.276 7.056 -99.200 -91.000 HIS 171 0.900 40.836 -1.435 -1.477 -99.200 -91.000 TYR 175 0.840 37.643 4.828 -5.269 -99.200 -91.000 TRP 185 1.040 26.157 12.140 -11.534 -99.200 -91.000 TRP6 185 1.020 23.910 12.749 -11.914 -99.200 -91.000 TYR 191 0.840 35.843 1.561 -11.407 -99.200 -91.000 HIS 194 0.900 28.749 -7.211 -5.914 -99.200 -91.000 TYR 196 0.840 28.075 -8.972 -11.595 -99.200 -91.000 TRP 198 1.040 30.824 -12.008 -18.465 -99.200 -91.000 TRP6 198 1.020 31.853 -10.809 -20.223 -99.200 -91.000 HIS 206 0.900 37.343 -17.551 -18.986 -99.200 -91.000 TRP 207 1.040 35.515 -17.467 -11.029 -99.200 -91.000 TRP6 207 1.020 33.281 -17.721 -10.341 -99.200 -91.000 TYR 210 0.840 30.499 -6.727 -16.320 -99.200 -91.000 HIS 211 0.900 38.020 -2.855 -13.840 -99.200 -91.000 PHE 212 1.000 30.464 -0.120 -17.867 -99.200 -91.000 HIS 219 0.900 38.868 16.185 -15.682 -99.200 -91.000 PHE 236 1.000 27.962 21.696 -11.013 -99.200 -91.000 HIS 237 0.900 27.651 15.924 -9.354 -99.200 -91.000 PHE 242 1.000 16.981 17.655 -19.678 -99.200 -91.000 HIS 250 0.900 25.005 12.719 -28.322 -99.200 -91.000 TRP 253 1.040 31.610 6.449 -18.369 -99.200 -91.000 TRP6 253 1.020 29.842 7.919 -18.923 -99.200 -91.000 TYR 256 0.840 39.384 -0.768 -21.424 -99.200 -91.000 TYR 262 0.840 34.381 -22.819 -12.018 -99.200 -91.000 TYR 268 0.840 44.541 -12.820 -7.763 -99.200 -91.000 PHE 270 1.000 45.604 -8.857 -3.229 -99.200 -91.000 PHE 273 1.000 34.879 -16.180 -5.859 -99.200 -91.000 TYR 284 0.840 43.904 -13.163 -13.000 -99.200 -91.000 HIS 301 0.900 14.064 12.769 -12.631 -99.200 -91.000 PHE 302 1.000 6.901 9.311 -10.274 -99.200 -91.000 PHE 310 1.000 18.589 1.190 -13.465 -99.200 -91.000 PHE 332 1.000 14.865 -10.779 -0.251 -99.200 -91.000 TYR 334 0.840 19.781 -3.594 -5.660 -99.200 -91.000 HIS 335 0.900 11.082 -8.714 -7.976 -99.200 -91.000 TYR 340 0.840 7.267 0.271 1.222 -99.200 -91.000 HIS 345 0.900 1.325 -6.793 -12.201 -99.200 -91.000 HIS 359 0.900 4.777 -18.383 -21.954 -99.200 -91.000 TYR 361 0.840 3.661 -20.633 -16.550 -99.200 -91.000 PHE 363 1.000 -0.564 -16.601 -14.418 -99.200 -91.000 TRP 367 1.040 -1.699 -8.684 -14.726 -99.200 -91.000 TRP6 367 1.020 -3.143 -10.537 -14.965 -99.200 -91.000 TYR 368 0.840 -1.502 -1.036 -19.650 -99.200 -91.000 HIS 370 0.900 -5.924 -9.391 -20.022 -99.200 -91.000 TYR 377 0.840 -3.009 -26.085 -15.051 -99.200 -91.000 TRP 386 1.040 6.272 -26.980 -18.408 -99.200 -91.000 TRP6 386 1.020 4.461 -27.762 -19.740 -99.200 -91.000 TRP 397 1.040 28.967 -20.978 -6.831 -99.200 -91.000 TRP6 397 1.020 27.766 -19.218 -7.841 -99.200 -91.000 PHE 417 1.000 43.296 -1.990 9.024 -99.200 -91.000 PHE 428 1.000 44.935 8.516 -2.320 -99.200 -91.000 PHE 436 1.000 43.284 9.638 2.743 -99.200 -91.000 PHE 456 1.000 43.465 10.409 16.484 -99.200 -91.000 TYR 458 0.840 39.455 2.577 9.501 -99.200 -91.000 TRP 459 1.040 41.962 7.086 9.086 -99.200 -91.000 TRP6 459 1.020 41.656 6.363 6.860 -99.200 -91.000 HIS 477 0.900 38.643 22.259 16.563 -99.200 -91.000