============================================================================= 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 25 0.840 21.311 29.803 26.318 -99.200 -91.000 TYR 34 0.840 14.714 28.306 27.331 -99.200 -91.000 TYR 42 0.840 8.626 36.776 30.360 -99.200 -91.000 HIS 56 0.900 19.349 38.282 58.272 -99.200 -91.000 TYR 77 0.840 14.566 36.010 61.557 -99.200 -91.000 HIS 91 0.900 14.260 16.996 67.283 -99.200 -91.000 HIS 116 0.900 23.850 18.687 49.565 -99.200 -91.000 PHE 122 1.000 11.545 21.942 52.771 -99.200 -91.000 HIS 125 0.900 12.582 17.579 62.823 -99.200 -91.000 HIS 128 0.900 27.450 20.611 60.770 -99.200 -91.000 HIS 154 0.900 25.199 9.656 53.274 -99.200 -91.000 TRP 155 1.040 19.104 6.957 51.881 -99.200 -91.000 TRP6 155 1.020 16.960 7.213 52.845 -99.200 -91.000 TYR 167 0.840 29.543 -4.573 45.040 -99.200 -91.000 TYR 179 0.840 31.316 3.591 43.224 -99.200 -91.000 TYR 199 0.840 8.511 5.046 51.833 -99.200 -91.000 PHE 203 1.000 17.357 0.996 44.164 -99.200 -91.000 PHE 220 1.000 15.880 7.699 40.767 -99.200 -91.000 TYR 222 0.840 29.353 7.257 46.508 -99.200 -91.000 TYR 231 0.840 18.946 16.497 31.698 -99.200 -91.000 PHE 263 1.000 0.680 17.894 44.770 -99.200 -91.000 PHE 264 1.000 5.848 21.204 50.961 -99.200 -91.000 TRP 274 1.040 26.481 20.806 44.705 -99.200 -91.000 TRP6 274 1.020 26.329 18.480 44.320 -99.200 -91.000 HIS 277 0.900 29.592 26.671 47.076 -99.200 -91.000 HIS 286 0.900 24.657 22.990 29.390 -99.200 -91.000 PHE 291 1.000 14.749 25.415 39.963 -99.200 -91.000 TYR 299 0.840 2.684 27.681 32.925 -99.200 -91.000 TRP 301 1.040 -0.320 18.419 37.856 -99.200 -91.000 TRP6 301 1.020 -0.739 19.601 39.855 -99.200 -91.000 HIS 316 0.900 22.973 29.849 49.075 -99.200 -91.000 PHE 321 1.000 27.203 34.804 36.568 -99.200 -91.000 PHE 323 1.000 27.006 36.807 31.411 -99.200 -91.000 TYR 325 0.840 31.592 48.932 32.280 -99.200 -91.000 PHE 341 1.000 25.448 57.255 17.103 -99.200 -91.000 TYR 346 0.840 27.432 52.238 19.256 -99.200 -91.000 PHE 350 1.000 35.110 51.340 29.915 -99.200 -91.000 PHE 352 1.000 29.669 49.040 27.889 -99.200 -91.000 PHE 355 1.000 22.884 40.202 23.240 -99.200 -91.000 TYR 362 0.840 23.308 24.679 25.114 -99.200 -91.000 TYR 368 0.840 35.397 26.147 34.774 -99.200 -91.000 TYR 369 0.840 34.643 16.517 40.005 -99.200 -91.000 PHE 375 1.000 46.553 18.293 34.159 -99.200 -91.000 PHE 398 1.000 33.744 31.566 26.690 -99.200 -91.000 TYR 416 0.840 42.558 32.424 55.263 -99.200 -91.000 HIS 421 0.900 36.702 23.558 58.576 -99.200 -91.000 TYR 423 0.840 33.668 21.315 53.660 -99.200 -91.000 PHE 435 1.000 38.026 40.123 46.835 -99.200 -91.000 PHE 438 1.000 35.687 36.545 51.806 -99.200 -91.000 PHE 439 1.000 37.624 32.280 45.798 -99.200 -91.000 TYR 441 0.840 33.378 24.927 50.276 -99.200 -91.000 TRP 460 1.040 32.945 33.452 38.482 -99.200 -91.000 TRP6 460 1.020 30.879 32.323 38.755 -99.200 -91.000 HIS 465 0.900 26.183 29.289 50.194 -99.200 -91.000 HIS 467