============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. TYR 1 0.840 12.078 33.342 -19.968 -99.200 -91.000 PHE 3 1.000 9.603 28.472 -25.765 -99.200 -91.000 HIS 13 0.900 -10.208 14.221 -31.627 -99.200 -91.000 PHE 18 1.000 -13.318 21.916 -26.250 -99.200 -91.000 PHE 22 1.000 5.098 18.892 -21.988 -99.200 -91.000 TRP 24 1.040 4.913 20.595 -15.299 -99.200 -91.000 TRP6 24 1.020 4.183 22.679 -14.442 -99.200 -91.000 HIS 25 0.900 2.846 15.735 -10.101 -99.200 -91.000 PHE 34 1.000 2.200 16.331 -25.629 -99.200 -91.000 TYR 45 0.840 -0.156 12.634 -28.487 -99.200 -91.000 HIS 48 0.900 11.216 9.719 -27.025 -99.200 -91.000 TYR 59 0.840 -11.202 6.106 -20.114 -99.200 -91.000 PHE 68 1.000 -13.303 12.183 -20.846 -99.200 -91.000 TYR 69 0.840 -16.408 20.374 -21.926 -99.200 -91.000 TRP 73 1.040 -0.448 15.040 -16.274 -99.200 -91.000 TRP6 73 1.020 0.049 12.780 -16.795 -99.200 -91.000 TYR 75 0.840 2.628 13.101 -5.945 -99.200 -91.000 HIS 81 0.900 4.031 3.432 -9.380 -99.200 -91.000 HIS 106 0.900 -17.290 6.015 -11.989 -99.200 -91.000 TYR 107 0.840 -13.547 10.427 -6.904 -99.200 -91.000 HIS 110 0.900 -19.071 19.901 -9.788 -99.200 -91.000 PHE 119 1.000 -5.226 16.030 -8.900 -99.200 -91.000 HIS 120 0.900 -3.407 21.792 -1.201 -99.200 -91.000 HIS 134 0.900 -25.256 28.587 -11.851 -99.200 -91.000 TRP 139 1.040 -14.488 16.188 -6.138 -99.200 -91.000 TRP6 139 1.020 -16.503 14.948 -5.938 -99.200 -91.000 PHE 150 1.000 -14.992 25.417 -1.573 -99.200 -91.000 HIS 156 0.900 -18.015 32.171 -9.435 -99.200 -91.000 TYR 165 0.840 -6.199 23.779 -4.858 -99.200 -91.000 HIS 179 0.900 -19.922 39.824 -17.199 -99.200 -91.000 TRP 184 1.040 -14.643 30.322 -3.655 -99.200 -91.000 TRP6 184 1.020 -16.912 30.343 -2.905 -99.200 -91.000 TYR 199 0.840 -5.975 13.155 3.707 -99.200 -91.000 TYR 201 0.840 -16.589 8.179 5.416 -99.200 -91.000 PHE 210 1.000 -16.056 13.534 4.888 -99.200 -91.000 HIS 216 0.900 -24.339 27.325 0.654 -99.200 -91.000 PHE 217 1.000 -23.050 33.379 3.113 -99.200 -91.000 PHE 220 1.000 -11.991 40.779 -3.526 -99.200 -91.000 HIS 226 0.900 -10.911 40.020 -16.641 -99.200 -91.000 TYR 229 0.840 -19.981 34.206 -20.952 -99.200 -91.000 TRP 235 1.040 -4.353 32.315 -6.211 -99.200 -91.000 TRP6 235 1.020 -4.739 34.177 -4.752 -99.200 -91.000 TRP 252 1.040 -7.392 40.734 -10.744 -99.200 -91.000 TRP6 252 1.020 -8.642 40.272 -8.762 -99.200 -91.000 PHE 277 1.000 0.999 41.096 -18.376 -99.200 -91.000 TYR 279 0.840 -4.732 38.409 -25.062 -99.200 -91.000 TRP 285 1.040 -17.779 31.255 -24.052 -99.200 -91.000 TRP6 285 1.020 -17.967 29.241 -22.749 -99.200 -91.000 TYR 286 0.840 -12.967 25.524 -21.735 -99.200 -91.000 PHE 289 1.000 -3.623 33.027 -17.644 -99.200 -91.000 PHE 293 1.000 8.117 23.617 -10.290 -99.200 -91.000 TRP 294 1.040 11.472 26.813 -11.883 -99.200 -91.000 TRP6 294 1.020 12.011 26.452 -9.572 -99.200 -91.000 TYR 308 0.840 -0.526 37.439 -28.849 -99.200 -91.000 TRP 310 1.040 2.533 39.064 -22.348 -99.200 -91.000 TRP6 310 1.020 0.766 37.680 -23.167 -99.200 -91.000 HIS 318 0.900 4.540 48.820 -14.837 -99.200 -91.000 HIS 327 0.900 4.513 26.221 -39.200 -99.200 -91.000 HIS 328 0.900 4.064 27.806 -43.689 -99.200 -91.000 PHE 339 1.000 5.681 27.730 -21.042 -99.200 -91.000 TRP 356 1.040 -0.073 23.409 -34.179 -99.200 -91.000 TRP6 356 1.020 0.926 23.633 -36.316 -99.200 -91.000 TRP 358 1.040 5.325 26.383 -31.051 -99.200 -91.000 TRP6 358 1.020 6.105 28.019 -32.605 -99.200 -91.000