============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. TRP 25 1.040 24.192 -13.356 -31.404 -99.200 -91.000 TRP6 25 1.020 21.874 -13.779 -31.317 -99.200 -91.000 PHE 56 1.000 31.264 -14.385 -22.347 -99.200 -91.000 PHE 97 1.000 37.913 0.294 -9.003 -99.200 -91.000 TYR 107 0.840 51.926 15.826 1.701 -99.200 -91.000 TYR 112 0.840 43.780 31.660 7.997 -99.200 -91.000 TYR 113 0.840 45.004 30.006 16.695 -99.200 -91.000 TYR 119 0.840 35.307 42.441 27.551 -99.200 -91.000 TRP 126 1.040 49.303 37.693 28.956 -99.200 -91.000 TRP6 126 1.020 50.257 39.844 28.776 -99.200 -91.000 PHE 150 1.000 45.148 35.572 14.378 -99.200 -91.000 PHE 153 1.000 35.389 33.295 14.531 -99.200 -91.000 TYR 161 0.840 23.150 38.749 14.078 -99.200 -91.000 TYR 163 0.840 26.051 45.499 22.822 -99.200 -91.000 TYR 175 0.840 30.630 55.775 25.502 -99.200 -91.000 PHE 185 1.000 37.313 41.719 14.070 -99.200 -91.000 TYR 187 0.840 38.076 35.742 7.607 -99.200 -91.000 HIS 189 0.900 44.562 36.279 5.307 -99.200 -91.000 PHE 200 1.000 50.139 32.829 14.927 -99.200 -91.000 PHE 220 1.000 29.487 26.506 11.293 -99.200 -91.000 TRP 235 1.040 43.870 27.091 2.372 -99.200 -91.000 TRP6 235 1.020 44.321 26.348 4.564 -99.200 -91.000 HIS 241 0.900 45.427 22.058 2.007 -99.200 -91.000 PHE 245 1.000 35.189 27.915 14.457 -99.200 -91.000 HIS 252 0.900 23.990 33.775 14.963 -99.200 -91.000 HIS 271 0.900 31.412 37.467 -2.190 -99.200 -91.000 HIS 277 0.900 37.822 44.060 7.885 -99.200 -91.000 TYR 278 0.840 31.549 37.433 4.165 -99.200 -91.000 TYR 286 0.840 25.280 34.162 10.464 -99.200 -91.000 PHE 305 1.000 34.048 21.895 14.198 -99.200 -91.000 TYR 315 0.840 31.425 24.468 17.978 -99.200 -91.000 TYR 318 0.840 27.155 22.169 14.643 -99.200 -91.000 TYR 345 0.840 49.845 16.622 11.031 -99.200 -91.000 PHE 367 1.000 33.473 2.578 -1.742 -99.200 -91.000 PHE 394 1.000 40.072 2.249 2.156 -99.200 -91.000 PHE 411 1.000 33.628 5.890 -10.490 -99.200 -91.000 PHE 418 1.000 46.660 13.507 2.579 -99.200 -91.000 PHE 428 1.000 28.472 2.973 -18.890 -99.200 -91.000 HIS 443 0.900 20.350 -11.106 -50.392 -99.200 -91.000 PHE 452 1.000 21.434 -12.540 -42.183 -99.200 -91.000 TRP 463 1.040 5.492 -9.776 -43.805 -99.200 -91.000 TRP6 463 1.020 5.168 -7.517 -44.410 -99.200 -91.000 HIS 500 0.900 -2.191 -9.786 -24.728 -99.200 -91.000 PHE 504 1.000 0.437 -0.853 -14.056 -99.200 -91.000 TYR 511 0.840 6.875 -21.155 -23.361 -99.200 -91.000 PHE 517 1.000 4.343 -4.491 -15.973 -99.200 -91.000 TYR 522 0.840 11.339 0.118 2.764 -99.200 -91.000 HIS 530 0.900 18.016 2.116 -2.472 -99.200 -91.000 TRP 544 1.040 21.071 0.104 -1.617 -99.200 -91.000 TRP6 544 1.020 20.260 0.881 0.458 -99.200 -91.000 TYR 547 0.840 11.195 -11.225 -2.567 -99.200 -91.000 TYR 548 0.840 10.241 -6.817 0.522 -99.200 -91.000 TYR 585 0.840 21.517 -0.782 27.185 -99.200 -91.000 PHE 601 1.000 34.960 -8.717 26.415 -99.200 -91.000