============================================================================= 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 23.239 50.554 59.326 -99.200 -91.000 TYR 34 0.840 17.013 53.151 58.376 -99.200 -91.000 TYR 42 0.840 9.530 45.858 55.367 -99.200 -91.000 HIS 56 0.900 19.575 42.567 27.340 -99.200 -91.000 TYR 77 0.840 15.186 45.624 24.148 -99.200 -91.000 HIS 91 0.900 18.183 64.417 18.410 -99.200 -91.000 HIS 116 0.900 27.450 61.092 36.059 -99.200 -91.000 PHE 122 1.000 14.787 59.994 32.913 -99.200 -91.000 HIS 125 0.900 16.461 64.115 22.891 -99.200 -91.000 HIS 128 0.900 30.601 58.683 24.869 -99.200 -91.000 HIS 154 0.900 30.298 69.809 32.384 -99.200 -91.000 TRP 155 1.040 24.741 73.500 33.861 -99.200 -91.000 TRP6 155 1.020 22.569 73.633 32.937 -99.200 -91.000 TYR 167 0.840 37.041 82.909 40.910 -99.200 -91.000 TYR 179 0.840 37.494 74.492 42.456 -99.200 -91.000 TYR 199 0.840 14.661 77.145 34.059 -99.200 -91.000 PHE 203 1.000 24.102 79.525 41.805 -99.200 -91.000 PHE 220 1.000 21.580 73.114 45.004 -99.200 -91.000 TYR 222 0.840 34.866 71.361 39.108 -99.200 -91.000 TYR 231 0.840 23.266 63.998 53.960 -99.200 -91.000 PHE 263 1.000 4.862 65.872 41.065 -99.200 -91.000 PHE 264 1.000 9.306 61.716 34.785 -99.200 -91.000 TRP 274 1.040 29.730 58.525 40.876 -99.200 -91.000 TRP6 274 1.020 29.985 60.836 41.261 -99.200 -91.000 HIS 277 0.900 31.788 52.225 38.431 -99.200 -91.000 HIS 286 0.900 27.771 56.779 56.182 -99.200 -91.000 PHE 291 1.000 17.432 56.009 45.733 -99.200 -91.000 TYR 299 0.840 5.229 55.769 52.895 -99.200 -91.000 TRP 301 1.040 3.887 65.439 48.000 -99.200 -91.000 TRP6 301 1.020 3.258 64.356 46.005 -99.200 -91.000 HIS 316 0.900 24.675 50.247 36.521 -99.200 -91.000 PHE 321 1.000 28.007 44.667 49.008 -99.200 -91.000 PHE 323 1.000 27.644 42.682 54.164 -99.200 -91.000 TYR 325 0.840 30.025 29.916 53.253 -99.200 -91.000 PHE 341 1.000 22.608 22.830 68.503 -99.200 -91.000 TYR 346 0.840 25.448 27.407 66.329 -99.200 -91.000 PHE 350 1.000 33.103 26.933 55.588 -99.200 -91.000 PHE 352 1.000 28.110 30.160 57.666 -99.200 -91.000 PHE 355 1.000 23.053 40.014 62.321 -99.200 -91.000 TYR 362 0.840 26.150 55.374 60.476 -99.200 -91.000 TYR 368 0.840 37.681 51.841 50.448 -99.200 -91.000 TYR 369 0.840 38.017 61.288 45.061 -99.200 -91.000 PHE 375 1.000 49.514 57.644 50.460 -99.200 -91.000 PHE 398 1.000 35.180 46.694 58.839 -99.200 -91.000 TYR 416 0.840 43.466 44.237 30.101 -99.200 -91.000 HIS 421 0.900 39.262 54.001 26.883 -99.200 -91.000 TYR 423 0.840 36.797 56.709 31.832 -99.200 -91.000 PHE 435 1.000 37.743 37.450 38.652 -99.200 -91.000 PHE 438 1.000 35.994 41.408 33.677 -99.200 -91.000 PHE 439 1.000 38.704 45.249 39.639 -99.200 -91.000 TYR 441 0.840 35.797 53.240 35.207 -99.200 -91.000 TRP 460 1.040 33.964 44.936 47.029 -99.200 -91.000 TRP6 460 1.020 32.126 46.414 46.804 -99.200 -91.000 HIS 465 0.900 27.931 50.230 35.357 -99.200 -91.000 HIS 467 0.900 24.268 39.204 35.040 -99.200 -91.000 PHE 473 1.000 12.209 47.687 45.715 -99.200 -91.000 TRP 475 1.040 2.920 53.384 47.545 -99.200 -91.000 TRP6 475 1.020 1.621 55.322 47.133 -99.200 -91.000 HIS 489 0.900 15.763 45.503 28.333 -99.200 -91.000 HIS 490 0.900 15.863 48.896 33.942 -99.200 -91.000 TYR 496 0.840 3.724 50.639 34.778 -99.200 -91.000