============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. TYR 5 0.840 41.338 5.677 31.545 -99.200 -91.000 TYR 11 0.840 48.748 14.049 40.944 -99.200 -91.000 TYR 13 0.840 53.196 6.893 32.941 -99.200 -91.000 PHE 14 1.000 55.363 9.549 36.455 -99.200 -91.000 TYR 25 0.840 60.986 -7.481 43.667 -99.200 -91.000 TYR 27 0.840 55.374 -13.837 36.026 -99.200 -91.000 PHE 47 1.000 68.916 -9.243 37.333 -99.200 -91.000 TYR 48 0.840 65.119 -11.273 40.074 -99.200 -91.000 TYR 61 0.840 54.746 -8.732 30.815 -99.200 -91.000 HIS 72 0.900 41.820 9.555 37.594 -99.200 -91.000 TYR 82 0.840 33.289 23.742 39.463 -99.200 -91.000 TYR 84 0.840 37.534 29.416 41.940 -99.200 -91.000 PHE 110 1.000 44.663 8.876 41.465 -99.200 -91.000 TYR 116 0.840 52.610 14.789 37.944 -99.200 -91.000 HIS 123 0.900 49.028 16.724 47.648 -99.200 -91.000 PHE 125 1.000 46.541 6.265 45.160 -99.200 -91.000 TYR 141 0.840 31.942 8.005 69.815 -99.200 -91.000 TYR 159 0.840 29.069 17.403 83.751 -99.200 -91.000 PHE 163 1.000 44.161 15.476 76.572 -99.200 -91.000 TYR 171 0.840 33.792 21.070 69.758 -99.200 -91.000 TYR 188 0.840 26.616 20.669 68.423 -99.200 -91.000 TRP 190 1.040 30.098 18.586 72.040 -99.200 -91.000 TRP6 190 1.020 31.073 20.555 72.864 -99.200 -91.000 TYR 195 0.840 39.809 11.125 78.457 -99.200 -91.000 TRP 196 1.040 34.941 10.920 80.032 -99.200 -91.000 TRP6 196 1.020 36.206 10.142 81.902 -99.200 -91.000 TYR 198 0.840 41.863 4.072 72.724 -99.200 -91.000 TYR 211 0.840 36.959 -4.271 66.789 -99.200 -91.000 TYR 217 0.840 42.755 2.818 59.378 -99.200 -91.000 TYR 222 0.840 46.538 0.294 68.177 -99.200 -91.000 HIS 240 0.900 40.620 7.748 57.852 -99.200 -91.000 TYR 244 0.840 35.002 7.268 57.876 -99.200 -91.000 TYR 253 0.840 40.312 -4.139 54.652 -99.200 -91.000 HIS 254 0.900 35.021 -6.727 49.734 -99.200 -91.000 HIS 257 0.900 41.155 -3.918 44.482 -99.200 -91.000 TYR 271 0.840 48.492 -8.862 41.171 -99.200 -91.000 TYR 273 0.840 41.713 -7.299 44.832 -99.200 -91.000 TYR 281 0.840 34.200 -1.419 62.944 -99.200 -91.000 PHE 305 1.000 28.464 16.326 50.556 -99.200 -91.000 TRP 321 1.040 24.673 12.026 49.237 -99.200 -91.000 TRP6 321 1.020 26.784 11.595 48.369 -99.200 -91.000 TRP 335 1.040 41.801 14.324 57.333 -99.200 -91.000 TRP6 335 1.020 42.422 12.565 55.907 -99.200 -91.000 TRP 348 1.040 44.999 16.430 54.005 -99.200 -91.000 TRP6 348 1.020 46.276 17.254 52.207 -99.200 -91.000 HIS 351 0.900 48.203 25.779 52.931 -99.200 -91.000 HIS 355 0.900 50.875 27.492 55.363 -99.200 -91.000 TYR 363 0.840 30.476 25.375 58.817 -99.200 -91.000 TYR 369 0.840 37.586 19.629 45.779 -99.200 -91.000 HIS 372 0.900 31.085 23.325 43.296 -99.200 -91.000 TRP 385 1.040 27.694 9.637 43.377 -99.200 -91.000 TRP6 385 1.020 29.387 9.592 45.024 -99.200 -91.000 PHE 390 1.000 24.729 3.598 53.914 -99.200 -91.000 TYR 429 0.840 17.879 2.457 66.307 -99.200 -91.000 TRP 430 1.040 21.709 -0.555 73.401 -99.200 -91.000 TRP6 430 1.020 23.453 -0.486 75.026 -99.200 -91.000 TYR 441 0.840 25.361 8.113 91.450 -99.200 -91.000 PHE 443 1.000 23.359 9.119 83.587 -99.200 -91.000 TYR 452 0.840 28.091 9.106 86.280 -99.200 -91.000 TRP 456 1.040 22.219 10.098 88.942 -99.200 -91.000 TRP6 456 1.020 20.154 9.317 88.039 -99.200 -91.000