============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 68 rings ring int. center anis. iso. TYR 22 0.840 55.260 14.846 -2.733 -99.200 -91.000 PHE 28 1.000 38.786 11.025 -4.222 -99.200 -91.000 PHE 35 1.000 52.352 16.199 5.103 -99.200 -91.000 HIS 41 0.900 74.377 13.799 15.662 -99.200 -91.000 TYR 52 0.840 50.220 23.282 5.543 -99.200 -91.000 TYR 58 0.840 58.013 26.852 -8.450 -99.200 -91.000 PHE 97 1.000 52.188 29.937 -19.389 -99.200 -91.000 TYR 105 0.840 38.480 20.928 -18.053 -99.200 -91.000 TYR 118 0.840 31.210 18.357 -6.153 -99.200 -91.000 TYR 130 0.840 46.568 17.762 -1.838 -99.200 -91.000 PHE 152 1.000 40.035 32.926 23.793 -99.200 -91.000 PHE 159 1.000 44.201 11.682 12.143 -99.200 -91.000 PHE 164 1.000 36.457 19.015 12.146 -99.200 -91.000 HIS 182 0.900 45.742 27.538 -9.258 -99.200 -91.000 PHE 194 1.000 39.965 22.476 8.832 -99.200 -91.000 TRP 215 1.040 62.235 35.500 -1.527 -99.200 -91.000 TRP6 215 1.020 64.077 34.068 -1.174 -99.200 -91.000 TRP 219 1.040 61.870 32.284 2.027 -99.200 -91.000 TRP6 219 1.020 63.401 30.744 2.954 -99.200 -91.000 HIS 234 0.900 43.299 37.779 -18.196 -99.200 -91.000 TRP 239 1.040 53.964 35.060 -18.545 -99.200 -91.000 TRP6 239 1.020 55.453 33.464 -19.447 -99.200 -91.000 TYR 254 0.840 42.927 46.422 -6.871 -99.200 -91.000 TRP 269 1.040 26.333 43.391 -14.809 -99.200 -91.000 TRP6 269 1.020 27.236 42.120 -13.039 -99.200 -91.000 PHE 272 1.000 32.997 43.090 -10.707 -99.200 -91.000 TYR 286 0.840 41.722 34.458 -2.242 -99.200 -91.000 PHE 287 1.000 36.847 36.268 -9.170 -99.200 -91.000 HIS 290 0.900 36.944 46.014 -1.533 -99.200 -91.000 PHE 297 1.000 26.432 50.534 5.196 -99.200 -91.000 TRP 319 1.040 29.915 53.285 -10.467 -99.200 -91.000 TRP6 319 1.020 27.777 52.726 -9.648 -99.200 -91.000 HIS 323 0.900 27.723 56.495 -12.428 -99.200 -91.000 HIS 324 0.900 21.758 60.508 -5.169 -99.200 -91.000 PHE 328 1.000 29.227 48.075 -10.486 -99.200 -91.000 TYR 330 0.840 23.258 45.369 -0.992 -99.200 -91.000 PHE 333 1.000 26.826 38.863 -2.999 -99.200 -91.000 TYR 343 0.840 33.643 29.725 -14.853 -99.200 -91.000 PHE 347 1.000 30.902 36.211 -3.598 -99.200 -91.000 PHE 367 1.000 32.153 46.642 15.013 -99.200 -91.000 TRP 381 1.040 27.456 30.240 3.200 -99.200 -91.000 TRP6 381 1.020 27.120 30.518 5.527 -99.200 -91.000 HIS 383 0.900 22.591 32.765 -5.832 -99.200 -91.000 HIS 394 0.900 46.427 51.313 10.777 -99.200 -91.000 HIS 398 0.900 41.351 49.440 23.878 -99.200 -91.000 HIS 410 0.900 26.080 41.428 13.960 -99.200 -91.000 HIS 412 0.900 24.924 34.513 9.554 -99.200 -91.000 PHE 416 1.000 37.175 38.909 10.751 -99.200 -91.000 TYR 417 0.840 42.334 37.171 3.656 -99.200 -91.000 TYR 430 0.840 61.469 49.903 12.858 -99.200 -91.000 HIS 432 0.900 58.587 44.200 10.328 -99.200 -91.000 TRP 444 1.040 44.600 32.457 22.127 -99.200 -91.000 TRP6 444 1.020 44.989 33.869 23.984 -99.200 -91.000 PHE 445 1.000 41.605 37.341 21.361 -99.200 -91.000 TYR 452 0.840 53.264 39.777 2.930 -99.200 -91.000 HIS 458 0.900 50.452 52.462 6.857 -99.200 -91.000 TYR 474 0.840 51.427 39.128 9.272 -99.200 -91.000 HIS 479 0.900 54.193 27.089 15.964 -99.200 -91.000 HIS 487 0.900 46.578 22.188 15.091 -99.200 -91.000 TRP 493 1.040 58.726 23.520 14.107 -99.200 -91.000 TRP6 493 1.020 57.657 24.796 12.433 -99.200 -91.000 PHE 502 1.000 68.890 20.738 28.808 -99.200 -91.000 PHE 504 1.000 74.865 23.773 25.216 -99.200 -91.000 TRP 506 1.040 75.498 25.339 18.819 -99.200 -91.000 TRP6 506 1.020 74.315 27.319 19.332 -99.200 -91.000 PHE 510 1.000 72.703 27.109 13.540 -99.200 -91.000 PHE 522 1.000 70.893 37.412 12.220 -99.200 -91.000 HIS 523 0.900 76.390 29.453 16.179 -99.200 -91.000