============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. TYR 6 0.840 8.384 53.683 32.020 -99.200 -91.000 TYR 22 0.840 0.272 43.721 39.393 -99.200 -91.000 TYR 24 0.840 -3.746 53.475 33.546 -99.200 -91.000 PHE 25 1.000 -5.638 49.770 36.308 -99.200 -91.000 TYR 36 0.840 -8.742 64.254 48.713 -99.200 -91.000 TYR 38 0.840 -3.653 72.242 42.640 -99.200 -91.000 PHE 53 1.000 -17.396 68.353 45.010 -99.200 -91.000 TYR 54 0.840 -12.808 69.064 47.390 -99.200 -91.000 TYR 67 0.840 -3.715 68.839 35.489 -99.200 -91.000 HIS 78 0.900 7.834 48.321 37.207 -99.200 -91.000 TYR 88 0.840 15.283 33.432 36.389 -99.200 -91.000 TYR 90 0.840 11.100 28.143 37.447 -99.200 -91.000 PHE 116 1.000 4.987 48.647 41.032 -99.200 -91.000 TYR 122 0.840 -3.534 44.055 36.124 -99.200 -91.000 HIS 129 0.900 -0.418 39.777 45.610 -99.200 -91.000 PHE 131 1.000 3.352 50.567 45.165 -99.200 -91.000 TYR 147 0.840 16.338 42.465 69.147 -99.200 -91.000 TYR 165 0.840 18.336 30.829 81.083 -99.200 -91.000 PHE 169 1.000 3.342 34.990 74.262 -99.200 -91.000 TYR 177 0.840 13.386 30.324 66.372 -99.200 -91.000 TYR 194 0.840 20.986 30.328 65.423 -99.200 -91.000 TRP 196 1.040 17.185 31.751 69.336 -99.200 -91.000 TRP6 196 1.020 16.100 29.677 69.759 -99.200 -91.000 TYR 201 0.840 7.787 38.588 76.971 -99.200 -91.000 TRP 202 1.040 12.639 38.072 78.543 -99.200 -91.000 TRP6 202 1.020 11.248 38.307 80.448 -99.200 -91.000 TYR 204 0.840 6.506 46.658 72.940 -99.200 -91.000 TYR 217 0.840 12.560 55.801 68.669 -99.200 -91.000 TYR 223 0.840 6.671 50.658 59.823 -99.200 -91.000 TYR 228 0.840 2.387 51.532 69.058 -99.200 -91.000 HIS 246 0.900 8.517 45.954 57.406 -99.200 -91.000 TYR 250 0.840 14.045 46.056 57.542 -99.200 -91.000 TYR 259 0.840 9.785 58.313 56.588 -99.200 -91.000 HIS 260 0.900 15.323 61.218 52.492 -99.200 -91.000 HIS 263 0.900 9.408 60.216 46.366 -99.200 -91.000 TYR 277 0.840 3.599 65.976 44.947 -99.200 -91.000 TYR 279 0.840 9.703 63.526 47.835 -99.200 -91.000 TYR 287 0.840 15.351 53.506 64.354 -99.200 -91.000 PHE 311 1.000 20.265 38.124 48.680 -99.200 -91.000 TRP 327 1.040 24.263 42.284 48.595 -99.200 -91.000 TRP6 327 1.020 22.265 43.102 47.604 -99.200 -91.000 TRP 341 1.040 6.812 40.029 55.568 -99.200 -91.000 TRP6 341 1.020 6.223 42.069 54.491 -99.200 -91.000 TRP 354 1.040 3.692 38.758 51.797 -99.200 -91.000 TRP6 354 1.020 2.334 38.186 49.922 -99.200 -91.000 HIS 357 0.900 -0.356 29.994 48.777 -99.200 -91.000 HIS 361 0.900 -3.132 28.041 50.753 -99.200 -91.000 TYR 369 0.840 17.305 27.721 54.992 -99.200 -91.000 TYR 375 0.840 11.108 36.419 43.153 -99.200 -91.000 HIS 378 0.900 17.411 32.978 39.958 -99.200 -91.000 TRP 391 1.040 21.643 45.900 43.028 -99.200 -91.000 TRP6 391 1.020 19.950 45.801 44.676 -99.200 -91.000 PHE 396 1.000 24.581 49.565 54.532 -99.200 -91.000 TYR 435 0.840 31.131 47.931 67.411 -99.200 -91.000 TRP 436 1.040