============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. PHE 10 1.000 23.261 -31.468 14.419 -99.200 -91.000 PHE 11 1.000 25.667 -34.061 19.673 -99.200 -91.000 HIS 16 0.900 27.087 -28.828 23.781 -99.200 -91.000 HIS 23 0.900 25.261 -38.819 20.221 -99.200 -91.000 PHE 26 1.000 26.572 -35.738 13.130 -99.200 -91.000 HIS 40 0.900 24.820 -20.412 6.896 -99.200 -91.000 TYR 48 0.840 19.355 -21.822 18.812 -99.200 -91.000 PHE 67 1.000 13.339 -25.888 10.052 -99.200 -91.000 HIS 77 0.900 25.529 -28.221 0.162 -99.200 -91.000 TRP 91 1.040 14.542 -12.501 2.344 -99.200 -91.000 TRP6 91 1.020 12.662 -11.775 3.572 -99.200 -91.000 TYR 97 0.840 11.311 -24.693 5.741 -99.200 -91.000 TYR 100 0.840 7.738 -25.327 10.884 -99.200 -91.000 TYR 101 0.840 11.683 -16.088 11.767 -99.200 -91.000 HIS 103 0.900 8.590 -14.154 5.975 -99.200 -91.000 PHE 111 1.000 22.688 1.073 -4.094 -99.200 -91.000 PHE 114 1.000 18.307 -3.844 -10.287 -99.200 -91.000 PHE 122 1.000 21.879 -7.975 -10.211 -99.200 -91.000 PHE 124 1.000 28.283 -8.121 -6.799 -99.200 -91.000 TRP 133 1.040 50.419 6.330 -6.346 -99.200 -91.000 TRP6 133 1.020 49.379 6.947 -4.326 -99.200 -91.000 PHE 134 1.000 45.232 8.204 -11.881 -99.200 -91.000 PHE 141 1.000 57.348 2.291 -8.558 -99.200 -91.000 TYR 156 0.840 45.210 -13.229 0.832 -99.200 -91.000 TYR 165 0.840 51.272 3.441 -15.306 -99.200 -91.000 PHE 180 1.000 55.379 -2.683 -7.153 -99.200 -91.000 TYR 201 0.840 40.141 8.510 -21.284 -99.200 -91.000 TRP 225 1.040 31.762 5.738 -9.993 -99.200 -91.000 TRP6 225 1.020 30.181 4.159 -9.240 -99.200 -91.000 PHE 230 1.000 37.738 0.325 -11.516 -99.200 -91.000 PHE 234 1.000 34.775 -6.862 -3.695 -99.200 -91.000 TYR 235 0.840 38.931 1.801 -5.897 -99.200 -91.000 HIS 251 0.900 38.992 -17.360 -3.943 -99.200 -91.000 HIS 272 0.900 5.155 11.552 15.946 -99.200 -91.000 HIS 273 0.900 12.974 13.897 22.145 -99.200 -91.000 TYR 287 0.840 33.106 -1.754 -10.026 -99.200 -91.000 HIS 301 0.900 24.188 13.313 -9.632 -99.200 -91.000 TYR 306 0.840 34.496 16.571 -12.177 -99.200 -91.000 TYR 310 0.840 30.188 27.408 -9.382 -99.200 -91.000 PHE 323 1.000 37.481 31.571 -5.350 -99.200 -91.000 PHE 324 1.000 29.895 28.385 -4.254 -99.200 -91.000 PHE 335 1.000 39.763 20.644 -13.519 -99.200 -91.000 PHE 345 1.000 42.056 29.714 3.565 -99.200 -91.000 TYR 354 0.840 36.727 42.071 4.344 -99.200 -91.000 PHE 356 1.000 38.697 32.212 -0.862 -99.200 -91.000 PHE 362 1.000 38.235 39.300 7.917 -99.200 -91.000 PHE 366 1.000 40.205 36.241 10.902 -99.200 -91.000 TYR 375 0.840 35.212 51.833 10.958 -99.200 -91.000 HIS 379 0.900 35.286 53.553 7.065 -99.200 -91.000 PHE 383 1.000 40.257 49.088 7.025 -99.200 -91.000 HIS 386 0.900 50.032 48.262 11.424 -99.200 -91.000 HIS 391 0.900 39.829 49.008 11.866 -99.200 -91.000 HIS 403 0.900 50.402 35.442 23.393 -99.200 -91.000 PHE 407 1.000 51.286 46.302 15.834 -99.200 -91.000 TYR 413 0.840 44.036 38.452 14.895 -99.200 -91.000 HIS 419 0.900 37.252 28.370 10.191 -99.200 -91.000 TYR 420 0.840 43.431 24.671 2.185 -99.200 -91.000 PHE 423 1.000 36.312 28.249 3.893 -99.200 -91.000 TYR 424 0.840 41.302 21.015 -1.966 -99.200 -91.000 TYR 438 0.840 23.890 9.228 0.945 -99.200 -91.000 PHE 447 1.000 20.488 5.583 -0.616 -99.200 -91.000 HIS 451 0.900 17.303 2.526 15.046 -99.200 -91.000 PHE 469 1.000 18.729 -9.111 0.041 -99.200 -91.000 HIS 473 0.900 33.713 -3.268 5.663 -99.200 -91.000 PHE 478 1.000 39.217 -6.496 -0.920 -99.200 -91.000 TRP 486 1.040 25.595 -1.786 7.747 -99.200 -91.000 TRP6 486 1.020 23.760 -0.722 6.714 -99.200 -91.000 TRP 503 1.040 42.396 13.325 -0.836 -99.200 -91.000 TRP6 503 1.020 40.700 14.956 -0.601 -99.200 -91.000