============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. TYR 2 0.840 -13.167 -29.999 9.353 -99.200 -91.000 PHE 4 1.000 -8.982 -20.456 12.147 -99.200 -91.000 PHE 12 1.000 2.169 -1.733 3.827 -99.200 -91.000 TRP 17 1.040 -4.336 4.351 -0.866 -99.200 -91.000 TRP6 17 1.020 -4.287 2.019 -1.303 -99.200 -91.000 TRP 25 1.040 -10.748 -18.748 3.321 -99.200 -91.000 TRP6 25 1.020 -12.694 -19.008 1.988 -99.200 -91.000 HIS 32 0.900 -13.749 -15.417 12.284 -99.200 -91.000 TRP 34 1.040 -10.524 -6.172 10.859 -99.200 -91.000 TRP6 34 1.020 -8.541 -6.246 12.191 -99.200 -91.000 PHE 43 1.000 -18.243 -12.748 15.295 -99.200 -91.000 TRP 47 1.040 -20.860 -21.896 12.303 -99.200 -91.000 TRP6 47 1.020 -18.646 -22.266 11.505 -99.200 -91.000 TRP 57 1.040 -14.800 -11.555 18.949 -99.200 -91.000 TRP6 57 1.020 -13.518 -12.996 17.522 -99.200 -91.000 HIS 62 0.900 -6.701 -4.028 23.068 -99.200 -91.000 PHE 64 1.000 -5.684 -11.659 15.746 -99.200 -91.000 TYR 67 0.840 -0.791 -8.161 12.997 -99.200 -91.000 PHE 71 1.000 1.947 -6.083 8.450 -99.200 -91.000 TYR 88 0.840 5.777 2.801 0.114 -99.200 -91.000 TYR 101 0.840 -2.510 -32.925 11.410 -99.200 -91.000 PHE 109 1.000 -0.951 -22.635 8.508 -99.200 -91.000 HIS 111 0.900 4.670 -21.153 5.640 -99.200 -91.000 PHE 114 1.000 9.047 -7.320 -0.567 -99.200 -91.000 TYR 118 0.840 7.652 -19.492 2.802 -99.200 -91.000 PHE 122 1.000 7.434 -17.293 15.873 -99.200 -91.000 TRP 123 1.040 10.056 -24.664 12.332 -99.200 -91.000 TRP6 123 1.020 7.919 -25.590 11.899 -99.200 -91.000 TRP 127 1.040 9.056 -13.135 13.973 -99.200 -91.000 TRP6 127 1.020 6.973 -13.228 12.778 -99.200 -91.000 TRP 136 1.040 15.404 -6.275 0.989 -99.200 -91.000 TRP6 136 1.020 13.647 -5.428 2.319 -99.200 -91.000 PHE 165 1.000 -11.845 -18.880 17.216 -99.200 -91.000 TRP 186 1.040 -24.994 -28.743 -17.441 -99.200 -91.000 TRP6 186 1.020 -24.660 -27.892 -15.259 -99.200 -91.000 HIS 190 0.900 -11.394 -35.021 -32.111 -99.200 -91.000 HIS 196 0.900 -20.841 -28.834 -18.377 -99.200 -91.000 PHE 200 1.000 -19.058 -31.398 -6.282 -99.200 -91.000 TYR 201 0.840 -19.372 -28.191 1.917 -99.200 -91.000 TRP 206 1.040 -15.251 -42.299 -9.056 -99.200 -91.000 TRP6 206 1.020 -16.909 -43.331 -10.424 -99.200 -91.000 TRP 209 1.040 -17.711 -38.496 -19.568 -99.200 -91.000 TRP6 209 1.020 -19.808 -38.342 -20.649 -99.200 -91.000 HIS 220 0.900 -8.640 -33.137 -17.693 -99.200 -91.000 PHE 224 1.000 -12.916 -31.128 -7.085 -99.200 -91.000 TRP 232 1.040 -16.355 -27.430 -3.230 -99.200 -91.000 TRP6 232 1.020 -14.584 -25.982 -3.899 -99.200 -91.000 TYR 233 0.840 -19.362 -26.096 -13.160 -99.200 -91.000 HIS 254 0.900 -21.375 -35.126 -2.669 -99.200 -91.000 TYR 265 0.840 -28.173 -44.481 -18.737 -99.200 -91.000 TRP 266 1.040 -24.385 -38.370 -26.233 -99.200 -91.000 TRP6 266 1.020 -23.727 -36.158 -25.696 -99.200 -91.000