============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 88 rings ring int. center anis. iso. TRP 14 1.040 49.369 -32.446 23.358 -99.200 -91.000 TRP6 14 1.020 48.865 -30.835 25.007 -99.200 -91.000 HIS 20 0.900 46.246 -43.213 29.090 -99.200 -91.000 PHE 21 1.000 40.328 -38.250 25.643 -99.200 -91.000 PHE 33 1.000 38.634 -44.790 44.128 -99.200 -91.000 PHE 40 1.000 43.205 -41.689 51.111 -99.200 -91.000 TYR 43 0.840 46.351 -42.780 41.371 -99.200 -91.000 PHE 47 1.000 52.401 -28.027 52.674 -99.200 -91.000 TYR 55 0.840 47.159 -37.219 43.651 -99.200 -91.000 HIS 67 0.900 51.775 -41.951 28.529 -99.200 -91.000 PHE 69 1.000 53.579 -37.081 37.983 -99.200 -91.000 PHE 85 1.000 60.073 -20.263 44.051 -99.200 -91.000 HIS 100 0.900 54.051 -14.630 42.647 -99.200 -91.000 PHE 132 1.000 49.044 3.072 59.458 -99.200 -91.000 TRP 141 1.040 45.980 7.099 63.067 -99.200 -91.000 TRP6 141 1.020 47.864 7.466 61.701 -99.200 -91.000 PHE 144 1.000 37.480 15.294 62.317 -99.200 -91.000 TYR 165 0.840 34.837 -8.988 50.542 -99.200 -91.000 TYR 174 0.840 42.649 -17.415 63.179 -99.200 -91.000 HIS 177 0.900 39.736 -2.429 68.232 -99.200 -91.000 HIS 181 0.900 33.119 -1.004 56.948 -99.200 -91.000 PHE 182 1.000 38.559 -5.557 52.482 -99.200 -91.000 HIS 190 0.900 31.552 -2.076 46.608 -99.200 -91.000 PHE 205 1.000 37.440 6.602 54.150 -99.200 -91.000 PHE 212 1.000 47.049 7.725 45.923 -99.200 -91.000 HIS 222 0.900 40.393 12.813 44.432 -99.200 -91.000 TRP 227 1.040 31.021 10.501 54.368 -99.200 -91.000 TRP6 227 1.020 32.555 9.450 55.827 -99.200 -91.000 PHE 228 1.000 38.475 13.362 57.269 -99.200 -91.000 HIS 237 0.900 41.627 18.296 61.282 -99.200 -91.000 HIS 241 0.900 40.242 10.601 60.421 -99.200 -91.000 PHE 242 1.000 40.805 9.873 53.211 -99.200 -91.000 PHE 255 1.000 43.165 11.380 48.530 -99.200 -91.000 PHE 263 1.000 52.003 1.873 55.336 -99.200 -91.000 PHE 265 1.000 51.931 -2.159 45.350 -99.200 -91.000 TRP 266 1.040 59.662 -2.867 45.820 -99.200 -91.000 TRP6 266 1.020 58.873 -3.948 47.762 -99.200 -91.000 TRP 268 1.040 60.510 -6.920 42.287 -99.200 -91.000 TRP6 268 1.020 59.898 -7.588 44.466 -99.200 -91.000 TYR 273 0.840 50.175 -14.322 40.619 -99.200 -91.000 TRP 276 1.040 50.977 -13.545 48.531 -99.200 -91.000 TRP6 276 1.020 50.217 -15.182 50.057 -99.200 -91.000 TYR 289 0.840 54.164 -7.926 61.133 -99.200 -91.000 PHE 292 1.000 50.445 -9.792 55.666 -99.200 -91.000 HIS 300 0.900 59.838 -19.377 53.001 -99.200 -91.000 HIS 305 0.900 55.000 -29.970 48.378 -99.200 -91.000 PHE 306 1.000 56.053 -24.875 42.043 -99.200 -91.000 PHE 311 1.000 58.686 -31.512 37.882 -99.200 -91.000 TRP 325 1.040 43.269 -37.057 31.920 -99.200 -91.000 TRP6 325 1.020 44.068 -38.039 29.915 -99.200 -91.000 TYR 326 0.840 39.878 -34.278 34.879 -99.200 -91.000 PHE 329 1.000 45.823 -34.419 26.224 -99.200 -91.000 HIS 330 0.900 38.582 -36.908 30.084 -99.200 -91.000 TYR 340 0.840 30.713 -29.004 50.736 -99.200 -91.000 TYR 343 0.840 34.062 -17.737 59.575 -99.200 -91.000 HIS 345 0.900 31.682 -14.565 51.701 -99.200 -91.000 PHE 347 1.000 40.472 -20.634 48.126 -99.200 -91.000 TYR 350 0.840 43.181 -14.385 45.486 -99.200 -91.000 PHE 351 1.000 43.352 -19.032 44.005 -99.200 -91.000 TYR 362 0.840 44.989 -14.275 21.009 -99.200 -91.000 TYR 372 0.840 48.731 -24.937 23.132 -99.200 -91.000 TRP 379 1.040 32.099 -23.046 37.466 -99.200 -91.000 TRP6 379 1.020 30.138 -23.985 38.390 -99.200 -91.000 HIS 388 0.900 20.999 -28.092 49.723 -99.200 -91.000 PHE 390 1.000 26.980 -24.590 41.940 -99.200 -91.000 TYR 391 0.840 27.387 -29.408 44.681 -99.200 -91.000 HIS 395 0.900 25.697 -35.252 41.995 -99.200 -91.000 PHE 405 1.000 32.870 -31.443 46.151 -99.200 -91.000 HIS 412 0.900 38.832 -20.987 63.192 -99.200 -91.000 HIS 418 0.900 24.287 -26.016 63.154 -99.200 -91.000 HIS 419 0.900 32.985 -28.709 60.601 -99.200 -91.000 PHE 426 1.000 35.275 -32.345 52.045 -99.200 -91.000 PHE 427 1.000 34.286 -36.628 55.202 -99.200 -91.000 PHE 435 1.000 33.392 -44.325 43.807 -99.200 -91.000 PHE 462 1.000 12.923 -39.015 32.938 -99.200 -91.000 PHE 465 1.000 21.984 -39.162 40.979 -99.200 -91.000 TYR 491 0.840 43.568 -24.118 44.487 -99.200 -91.000 HIS 493 0.900 54.197 -21.547 43.865 -99.200 -91.000 PHE 496 1.000 56.092 -20.857 37.252 -99.200 -91.000 TRP 502 1.040 47.902 -25.232 29.033 -99.200 -91.000 TRP6 502 1.020 46.548 -24.335 30.756 -99.200 -91.000 PHE 505 1.000 55.764 -14.479 27.552 -99.200 -91.000 PHE 507 1.000 53.624 -15.291 36.628 -99.200 -91.000 TRP 510 1.040 50.794 -7.180 27.112 -99.200 -91.000 TRP6 510 1.020 51.422 -4.907 27.160 -99.200 -91.000 HIS 535 0.900 31.493 5.034 19.970 -99.200 -91.000 PHE 546 1.000 23.584 6.790 30.002 -99.200 -91.000 PHE 549 1.000 15.697 3.448 28.751 -99.200 -91.000