============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 92 rings ring int. center anis. iso. TRP 13 1.040 33.722 33.532 42.748 -99.200 -91.000 TRP6 13 1.020 32.394 31.771 43.589 -99.200 -91.000 PHE 17 1.000 37.183 38.597 38.717 -99.200 -91.000 TYR 23 0.840 26.594 39.740 35.176 -99.200 -91.000 TYR 36 0.840 29.903 18.215 32.778 -99.200 -91.000 PHE 38 1.000 25.565 16.858 27.605 -99.200 -91.000 TRP 46 1.040 12.729 5.788 29.694 -99.200 -91.000 TRP6 46 1.020 11.696 7.707 30.601 -99.200 -91.000 TRP 73 1.040 32.097 34.931 37.100 -99.200 -91.000 TRP6 73 1.020 32.163 36.659 38.709 -99.200 -91.000 HIS 93 0.900 20.565 27.920 22.924 -99.200 -91.000 TRP 94 1.040 25.799 24.772 24.800 -99.200 -91.000 TRP6 94 1.020 25.969 22.677 25.913 -99.200 -91.000 HIS 95 0.900 16.929 29.409 27.545 -99.200 -91.000 HIS 98 0.900 23.853 36.300 27.932 -99.200 -91.000 HIS 105 0.900 32.323 26.209 20.347 -99.200 -91.000 TYR 125 0.840 27.639 21.889 20.945 -99.200 -91.000 TRP 127 1.040 29.348 26.228 26.922 -99.200 -91.000 TRP6 127 1.020 28.757 26.675 29.163 -99.200 -91.000 TYR 132 0.840 27.655 35.874 39.357 -99.200 -91.000 TRP 136 1.040 16.694 26.098 30.069 -99.200 -91.000 TRP6 136 1.020 15.246 24.766 28.766 -99.200 -91.000 TYR 137 0.840 22.383 20.134 29.253 -99.200 -91.000 HIS 138 0.900 16.661 24.276 24.549 -99.200 -91.000 HIS 140 0.900 16.806 26.024 19.307 -99.200 -91.000 PHE 141 1.000 16.952 17.342 13.923 -99.200 -91.000 TYR 145 0.840 12.747 21.947 24.645 -99.200 -91.000 TYR 163 0.840 23.245 30.895 49.200 -99.200 -91.000 PHE 170 1.000 12.208 21.329 43.358 -99.200 -91.000 TYR 175 0.840 6.407 12.230 31.461 -99.200 -91.000 TYR 176 0.840 3.071 17.883 26.590 -99.200 -91.000 TYR 177 0.840 1.306 9.863 29.961 -99.200 -91.000 HIS 185 0.900 0.643 15.174 11.658 -99.200 -91.000 PHE 186 1.000 -3.530 17.375 18.521 -99.200 -91.000 PHE 194 1.000 -5.497 22.022 30.139 -99.200 -91.000 TYR 214 0.840 2.850 13.444 45.888 -99.200 -91.000 HIS 225 0.900 17.052 25.164 53.777 -99.200 -91.000 HIS 237 0.900 4.188 29.801 29.199 -99.200 -91.000 PHE 238 1.000 5.171 24.174 34.746 -99.200 -91.000 HIS 245 0.900 7.640 27.050 54.544 -99.200 -91.000 PHE 266 1.000 3.993 33.110 34.113 -99.200 -91.000 TYR 273 0.840 11.711 34.413 38.615 -99.200 -91.000 TYR 286 0.840 5.171 23.465 56.296 -99.200 -91.000 TRP 287 1.040 0.329 19.236 49.849 -99.200 -91.000 TRP6 287 1.020 1.108 17.170 48.976 -99.200 -91.000 PHE 288 1.000 7.829 24.179 44.437 -99.200 -91.000 PHE 292 1.000 -0.554 24.375 34.571 -99.200 -91.000 HIS 305 0.900 -5.464 19.880 42.951 -99.200 -91.000 PHE 310 1.000 10.470 22.503 48.924 -99.200 -91.000 HIS 311 0.900 10.748 15.224 56.397 -99.200 -91.000 TYR 312 0.840 10.421 23.181 58.189 -99.200 -91.000 HIS 330 0.900 2.039 35.043 39.789 -99.200 -91.000 PHE 351 1.000 10.299 52.457 20.307 -99.200 -91.000 PHE 371 1.000 -4.167 26.405 14.796 -99.200 -91.000 TRP 373 1.040 2.231 30.323 15.814 -99.200 -91.000 TRP6 373 1.020 0.899 31.937 16.937 -99.200 -91.000 TRP 384 1.040 17.597 21.373 10.675 -99.200 -91.000 TRP6 384 1.020 16.066 19.574 10.462 -99.200 -91.000 TYR 391 0.840 23.270 31.698 3.094 -99.200 -91.000 TYR 399 0.840 22.555 37.050 4.984 -99.200 -91.000 TRP 414 1.040 22.226 50.537 25.765 -99.200 -91.000 TRP6 414 1.020 21.622 48.504 26.809 -99.200 -91.000 TYR 416 0.840 16.161 52.037 22.773 -99.200 -91.000 TRP 417 1.040 15.664 45.123 18.792 -99.200 -91.000 TRP6 417 1.020 15.833 45.283 16.431 -99.200 -91.000 PHE 427 1.000 -7.282 32.476 20.941 -99.200 -91.000 HIS 431 0.900 2.812 33.860 20.985 -99.200 -91.000 HIS 434 0.900 16.193 32.289 25.094 -99.200 -91.000 HIS 436 0.900 19.295 31.032 20.748 -99.200 -91.000 HIS 438 0.900 23.298 40.462 22.481 -99.200 -91.000 PHE 440 1.000 14.749 39.788 26.699 -99.200 -91.000 PHE 457 1.000 -4.318 47.122 26.380 -99.200 -91.000 PHE 459 1.000 4.998 52.497 21.996 -99.200 -91.000 TRP 486 1.040 2.092 47.789 23.485 -99.200 -91.000 TRP6 486 1.020 3.696 48.684 24.977 -99.200 -91.000 PHE 491 1.000 19.711 42.768 20.728 -99.200 -91.000 TRP 499 1.040 23.888 36.803 18.619 -99.200 -91.000 TRP6 499 1.020 25.043 35.041 19.690 -99.200 -91.000 PHE 501 1.000 12.978 38.447 20.358 -99.200 -91.000 HIS 502 0.900 13.488 30.419 20.245 -99.200 -91.000 HIS 504 0.900 12.639 27.802 24.925 -99.200 -91.000 TRP 507 1.040 3.280 22.553 21.527 -99.200 -91.000 TRP6 507 1.020 4.715 20.666 21.457 -99.200 -91.000 HIS 508 0.900 2.675 29.125 20.184 -99.200 -91.000 PHE 517 1.000 16.975 40.766 16.913 -99.200 -91.000 PHE 536 1.000 29.285 26.176 9.635 -99.200 -91.000 TRP 543 1.040 22.445 17.847 8.207 -99.200 -91.000 TRP6 543 1.020 21.224 16.341 9.540 -99.200 -91.000 TYR 546 0.840 21.456 10.878 8.379 -99.200 -91.000 TRP 547 1.040 18.139 16.127 4.378 -99.200 -91.000 TRP6 547 1.020 16.735 15.745 6.235 -99.200 -91.000 TYR 552 0.840 11.163 8.720 9.968 -99.200 -91.000