============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. HIS 3 0.900 -37.415 77.178 20.291 -99.200 -91.000 PHE 7 1.000 -34.117 61.114 16.803 -99.200 -91.000 TRP 9 1.040 -33.958 62.436 28.544 -99.200 -91.000 TRP6 9 1.020 -31.746 61.835 29.091 -99.200 -91.000 TYR 22 0.840 -37.321 45.553 17.171 -99.200 -91.000 HIS 31 0.900 -26.303 42.554 5.475 -99.200 -91.000 PHE 37 1.000 -17.267 33.030 3.586 -99.200 -91.000 PHE 38 1.000 -19.199 29.470 -0.887 -99.200 -91.000 TRP 59 1.040 -20.992 20.381 -9.863 -99.200 -91.000 TRP6 59 1.020 -19.747 18.525 -9.112 -99.200 -91.000 TYR 67 0.840 -14.981 42.369 -4.502 -99.200 -91.000 TYR 72 0.840 -7.388 40.210 -15.073 -99.200 -91.000 HIS 94 0.900 -14.830 21.266 -8.252 -99.200 -91.000 PHE 98 1.000 -18.858 14.610 1.579 -99.200 -91.000 PHE 104 1.000 -12.248 10.216 2.057 -99.200 -91.000 TRP 105 1.040 -15.519 17.470 3.991 -99.200 -91.000 TRP6 105 1.020 -13.780 19.072 3.968 -99.200 -91.000 TYR 107 0.840 -10.696 22.302 -0.533 -99.200 -91.000 HIS 108 0.900 -9.877 14.663 -5.175 -99.200 -91.000 TRP 114 1.040 -8.804 24.407 -14.266 -99.200 -91.000 TRP6 114 1.020 -10.403 24.097 -12.556 -99.200 -91.000 HIS 127 0.900 -15.627 13.026 -7.718 -99.200 -91.000 TYR 134 0.840 -16.396 27.147 0.241 -99.200 -91.000 PHE 145 1.000 -19.046 39.257 12.140 -99.200 -91.000 TRP 147 1.040 -14.057 38.879 21.934 -99.200 -91.000 TRP6 147 1.020 -13.048 40.415 20.436 -99.200 -91.000 PHE 161 1.000 -29.498 41.909 8.736 -99.200 -91.000 PHE 169 1.000 -27.525 54.311 27.306 -99.200 -91.000 PHE 174 1.000 -22.648 54.332 31.466 -99.200 -91.000 TYR 178 0.840 -13.989 58.291 20.064 -99.200 -91.000 PHE 197 1.000 -27.849 57.290 31.878 -99.200 -91.000 TYR 202 0.840 -33.423 60.036 32.513 -99.200 -91.000 HIS 207 0.900 -39.519 65.226 21.697 -99.200 -91.000 PHE 220 1.000 -21.728 60.037 10.647 -99.200 -91.000 PHE 225 1.000 -26.408 57.703 -1.049 -99.200 -91.000 TRP 236 1.040 -29.292 64.135 21.301 -99.200 -91.000 TRP6 236 1.020 -27.192 64.198 22.358 -99.200 -91.000 TYR 261 0.840 -12.061 34.702 5.477 -99.200 -91.000 TYR 280 0.840 -24.010 53.279 -3.020 -99.200 -91.000 PHE 297 1.000 -28.911 53.461 0.411 -99.200 -91.000 PHE 303 1.000 -30.832 50.784 -3.372 -99.200 -91.000 PHE 308 1.000 -37.599 48.646 0.140 -99.200 -91.000 TRP 309 1.040 -35.140 39.190 3.630 -99.200 -91.000 TRP6 309 1.020 -36.354 38.740 5.602 -99.200 -91.000 HIS 327 0.900 -40.398 51.730 -16.315 -99.200 -91.000 HIS 333 0.900 -46.788 55.662 -7.995 -99.200 -91.000 TRP 338 1.040 -51.724 55.135 -1.094 -99.200 -91.000 TRP6 338 1.020 -50.544 53.815 -2.663 -99.200 -91.000 PHE 348 1.000 -54.977 51.658 -4.289 -99.200 -91.000 TYR 358 0.840 -56.935 40.566 -5.320 -99.200 -91.000 PHE 375 1.000 -46.563 56.020 5.850 -99.200 -91.000 TYR 382 0.840 -41.082 46.441 8.074 -99.200 -91.000 TRP 415 1.040 -25.957 9.629 -6.317 -99.200 -91.000 TRP6 415 1.020 -23.967 10.891 -6.323 -99.200 -91.000 PHE 419 1.000 -27.536 12.982 -0.912 -99.200 -91.000 TYR 434 0.840 -21.180 26.283 17.637 -99.200 -91.000 TYR 452 0.840 -35.869 18.885 -15.165 -99.200 -91.000 TYR 455 0.840 -42.921 11.253 -7.655 -99.200 -91.000 TYR 463 0.840 -29.409 10.879 19.722 -99.200 -91.000 PHE 468 1.000 -24.854 2.496 17.842 -99.200 -91.000 HIS 471 0.900 -27.718 1.005 10.814 -99.200 -91.000 PHE 480 1.000 -39.142 9.125 4.986 -99.200 -91.000 TYR 493 0.840 -39.306 7.745 -9.217 -99.200 -91.000 TYR 494 0.840 -35.360 5.243 -10.451 -99.200 -91.000 PHE 506 1.000 -30.191 19.087 13.085 -99.200 -91.000