============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 63 rings ring int. center anis. iso. PHE 5 1.000 -22.322 -31.891 44.313 -99.200 -91.000 PHE 17 1.000 -25.163 -29.509 51.894 -99.200 -91.000 PHE 20 1.000 -20.610 -26.947 47.878 -99.200 -91.000 TYR 31 0.840 -20.891 -14.837 33.928 -99.200 -91.000 PHE 45 1.000 -9.541 -6.105 27.431 -99.200 -91.000 TRP 51 1.040 -18.001 -5.634 27.692 -99.200 -91.000 TRP6 51 1.020 -16.213 -6.786 26.659 -99.200 -91.000 TRP 58 1.040 -7.794 -16.664 41.667 -99.200 -91.000 TRP6 58 1.020 -9.710 -16.115 42.933 -99.200 -91.000 PHE 63 1.000 -8.426 -6.687 34.411 -99.200 -91.000 TYR 64 0.840 -13.791 -11.840 39.806 -99.200 -91.000 TYR 65 0.840 -16.881 -11.835 31.064 -99.200 -91.000 HIS 74 0.900 -15.320 -6.331 21.220 -99.200 -91.000 PHE 76 1.000 -11.295 -4.613 21.942 -99.200 -91.000 PHE 77 1.000 -12.939 -15.523 21.294 -99.200 -91.000 TYR 78 0.840 -13.981 -14.077 16.518 -99.200 -91.000 TYR 82 0.840 -11.446 -10.593 25.430 -99.200 -91.000 TYR 83 0.840 -9.080 -19.449 26.659 -99.200 -91.000 HIS 117 0.900 -2.866 -18.160 33.438 -99.200 -91.000 TRP 148 1.040 -2.217 -16.725 24.070 -99.200 -91.000 TRP6 148 1.020 -4.053 -15.659 25.108 -99.200 -91.000 PHE 166 1.000 8.171 -35.635 23.819 -99.200 -91.000 TYR 169 0.840 13.528 -32.126 26.398 -99.200 -91.000 PHE 170 1.000 8.348 -31.569 28.184 -99.200 -91.000 HIS 171 0.900 13.333 -26.243 32.252 -99.200 -91.000 PHE 185 1.000 -22.509 -30.900 39.323 -99.200 -91.000 HIS 194 0.900 -23.721 -35.197 30.383 -99.200 -91.000 TRP 195 1.040 -21.370 -35.971 40.196 -99.200 -91.000 TRP6 195 1.020 -22.618 -37.134 41.824 -99.200 -91.000 TYR 226 0.840 -4.846 -34.158 40.044 -99.200 -91.000 PHE 231 1.000 -17.131 -27.841 44.226 -99.200 -91.000 HIS 242 0.900 -2.419 -44.224 43.885 -99.200 -91.000 PHE 243 1.000 2.680 -38.037 42.017 -99.200 -91.000 HIS 247 0.900 5.247 -41.688 41.491 -99.200 -91.000 PHE 250 1.000 7.383 -35.944 41.050 -99.200 -91.000 HIS 258 0.900 -6.479 -13.885 47.732 -99.200 -91.000 PHE 261 1.000 -6.274 -19.734 45.626 -99.200 -91.000 TRP 268 1.040 -12.334 -34.782 53.263 -99.200 -91.000 TRP6 268 1.020 -13.118 -32.811 52.233 -99.200 -91.000 TRP 282 1.040 -14.017 -25.168 49.547 -99.200 -91.000 TRP6 282 1.020 -15.250 -27.142 49.121 -99.200 -91.000 HIS 284 0.900 -18.473 -22.796 50.642 -99.200 -91.000 HIS 291 0.900 -10.279 -25.161 38.428 -99.200 -91.000 PHE 292 1.000 -7.018 -30.916 45.226 -99.200 -91.000 PHE 296 1.000 1.915 -33.412 43.515 -99.200 -91.000 TRP 303 1.040 17.708 -30.982 33.643 -99.200 -91.000 TRP6 303 1.020 15.451 -30.324 33.490 -99.200 -91.000 PHE 322 1.000 9.096 -19.226 5.042 -99.200 -91.000 PHE 325 1.000 4.967 -14.074 3.911 -99.200 -91.000 HIS 343 0.900 -0.563 -27.596 4.919 -99.200 -91.000 TYR 345 0.840 2.989 -26.883 10.699 -99.200 -91.000 TYR 365 0.840 -0.298 -23.515 8.740 -99.200 -91.000 PHE 374 1.000 4.464 -19.292 3.138 -99.200 -91.000 PHE 384 1.000 3.401 -10.910 11.095 -99.200 -91.000 TRP 390 1.040 3.926 -5.069 14.676 -99.200 -91.000 TRP6 390 1.020 1.658 -5.275 14.070 -99.200 -91.000 PHE 409 1.000 -9.877 -9.103 7.325 -99.200 -91.000 TRP 417 1.040 -9.944 -1.631 0.562 -99.200 -91.000 TRP6 417 1.020 -9.289 -0.931 2.717 -99.200 -91.000 HIS 422 0.900 -2.993 -1.941 -0.503 -99.200 -91.000 PHE 436 1.000 -3.621 -4.653 20.391 -99.200 -91.000 PHE 440 1.000 -0.184 -12.668 6.636 -99.200 -91.000 HIS 458 0.900 -3.578 -29.338 7.340 -99.200 -91.000