============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. PHE 20 1.000 21.212 -22.702 64.284 -99.200 -91.000 TRP 26 1.040 4.807 -14.242 54.607 -99.200 -91.000 TRP6 26 1.020 6.756 -15.441 53.987 -99.200 -91.000 HIS 31 0.900 4.019 -21.728 55.735 -99.200 -91.000 PHE 33 1.000 11.044 -19.161 59.262 -99.200 -91.000 TRP 50 1.040 20.802 -28.153 65.281 -99.200 -91.000 TRP6 50 1.020 20.016 -29.398 63.420 -99.200 -91.000 PHE 51 1.000 25.023 -31.953 58.841 -99.200 -91.000 PHE 71 1.000 33.016 -34.753 51.984 -99.200 -91.000 TYR 74 0.840 24.205 -44.320 60.447 -99.200 -91.000 HIS 88 0.900 22.729 -24.835 48.721 -99.200 -91.000 TYR 98 0.840 10.617 -24.696 52.138 -99.200 -91.000 PHE 114 1.000 19.803 -45.920 56.297 -99.200 -91.000 TYR 119 0.840 18.429 -51.186 56.191 -99.200 -91.000 TYR 123 0.840 29.616 -52.385 50.408 -99.200 -91.000 TRP 130 1.040 28.833 -31.078 48.126 -99.200 -91.000 TRP6 130 1.020 30.997 -31.966 47.790 -99.200 -91.000 PHE 131 1.000 33.024 -21.888 51.587 -99.200 -91.000 PHE 138 1.000 33.180 -15.396 50.297 -99.200 -91.000 TRP 148 1.040 35.374 -33.993 46.921 -99.200 -91.000 TRP6 148 1.020 34.333 -35.296 45.249 -99.200 -91.000 HIS 150 0.900 41.505 -32.639 41.922 -99.200 -91.000 TYR 158 0.840 42.183 -21.861 51.407 -99.200 -91.000 TYR 172 0.840 43.527 -18.944 55.293 -99.200 -91.000 TYR 180 0.840 32.524 -25.453 60.616 -99.200 -91.000 TYR 188 0.840 38.728 -36.567 41.301 -99.200 -91.000 HIS 196 0.900 26.293 -35.528 45.722 -99.200 -91.000 PHE 197 1.000 21.795 -42.175 44.599 -99.200 -91.000 HIS 200 0.900 17.918 -27.785 45.056 -99.200 -91.000 TYR 223 0.840 25.635 -22.332 35.996 -99.200 -91.000 TRP 225 1.040 27.084 -17.180 36.934 -99.200 -91.000 TRP6 225 1.020 27.260 -17.402 39.279 -99.200 -91.000 HIS 231 0.900 37.158 1.145 32.068 -99.200 -91.000 HIS 236 0.900 27.644 20.165 35.983 -99.200 -91.000 TRP 242 1.040 21.834 15.408 24.507 -99.200 -91.000 TRP6 242 1.020 21.425 13.664 26.055 -99.200 -91.000 HIS 266 0.900 20.736 -17.525 19.645 -99.200 -91.000 PHE 270 1.000 21.721 -10.520 30.301 -99.200 -91.000 TYR 280 0.840 25.743 5.785 44.497 -99.200 -91.000 PHE 291 1.000 26.762 -4.689 32.094 -99.200 -91.000 PHE 295 1.000 24.345 -13.815 27.857 -99.200 -91.000 HIS 297 0.900 19.916 -23.127 24.705 -99.200 -91.000 PHE 314 1.000 27.597 -7.020 25.737 -99.200 -91.000 TYR 328 0.840 32.901 -4.867 25.733 -99.200 -91.000 PHE 341 1.000 22.806 -34.720 37.593 -99.200 -91.000 HIS 342 0.900 26.888 -43.617 35.614 -99.200 -91.000 PHE 354 1.000 8.624 -44.582 37.017 -99.200 -91.000 PHE 357 1.000 5.515 -40.576 45.249 -99.200 -91.000 TRP 366 1.040 15.991 -29.875 30.510 -99.200 -91.000 TRP6 366 1.020 16.290 -27.528 30.721 -99.200 -91.000 HIS 371 0.900 20.796 -28.099 41.738 -99.200 -91.000 HIS 379 0.900 36.104 -35.865 38.908 -99.200 -91.000 PHE 386 1.000 15.411 -30.468 40.311 -99.200 -91.000 HIS 395 0.900 18.566 -18.249 43.989 -99.200 -91.000 TYR 397 0.840 13.108 -12.194 52.559 -99.200 -91.000 TYR 398 0.840 6.561 -13.286 50.122 -99.200 -91.000 TYR 400 0.840 4.489 -23.974 51.243 -99.200 -91.000 PHE 410 1.000 13.315 -39.309 54.665 -99.200 -91.000 TYR 420 0.840 25.419 -46.806 44.321 -99.200 -91.000 TYR 423 0.840 25.106 -51.858 41.078 -99.200 -91.000 HIS 429 0.900 28.390 -60.976 47.530 -99.200 -91.000 PHE 431 1.000 32.051 -57.000 37.951 -99.200 -91.000