============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. PHE 1 1.000 -14.381 -1.424 56.965 -99.200 -91.000 TYR 3 0.840 -14.605 -5.906 52.614 -99.200 -91.000 HIS 4 0.900 -15.476 -13.987 55.184 -99.200 -91.000 TYR 16 0.840 -13.931 -10.316 33.791 -99.200 -91.000 TRP 21 1.040 -6.921 -0.903 38.169 -99.200 -91.000 TRP6 21 1.020 -4.835 -0.874 39.264 -99.200 -91.000 HIS 47 0.900 -4.203 -12.727 40.418 -99.200 -91.000 PHE 57 1.000 -3.610 0.309 60.312 -99.200 -91.000 HIS 61 0.900 -4.277 3.683 66.716 -99.200 -91.000 TRP 62 1.040 -2.163 5.740 57.037 -99.200 -91.000 TRP6 62 1.020 -1.493 3.596 56.335 -99.200 -91.000 PHE 72 1.000 10.735 3.333 64.095 -99.200 -91.000 PHE 85 1.000 23.482 -0.979 70.417 -99.200 -91.000 PHE 93 1.000 23.303 -12.937 55.932 -99.200 -91.000 HIS 101 0.900 30.185 -2.342 61.717 -99.200 -91.000 TYR 119 0.840 4.705 1.126 62.424 -99.200 -91.000 PHE 140 1.000 5.998 -7.239 48.208 -99.200 -91.000 HIS 151 0.900 -7.661 -2.953 47.919 -99.200 -91.000 TYR 158 0.840 -17.920 -3.445 41.633 -99.200 -91.000 PHE 161 1.000 -24.644 -3.419 46.774 -99.200 -91.000 TRP 186 1.040 23.281 9.621 38.854 -99.200 -91.000 TRP6 186 1.020 22.889 11.647 37.658 -99.200 -91.000 TYR 189 0.840 29.827 9.256 43.449 -99.200 -91.000 TYR 208 0.840 8.038 -8.636 35.138 -99.200 -91.000 HIS 211 0.900 13.047 -5.698 34.890 -99.200 -91.000 TYR 212 0.840 6.321 1.901 37.755 -99.200 -91.000 HIS 221 0.900 13.784 10.858 38.978 -99.200 -91.000 HIS 222 0.900 15.782 12.769 31.202 -99.200 -91.000 TYR 256 0.840 16.994 0.094 44.980 -99.200 -91.000 PHE 257 1.000 23.900 -3.726 48.471 -99.200 -91.000 TYR 261 0.840 16.448 -10.094 51.209 -99.200 -91.000 TYR 266 0.840 25.501 -12.328 50.698 -99.200 -91.000 TRP 272 1.040 29.613 -14.587 52.023 -99.200 -91.000 TRP6 272 1.020 28.294 -13.070 53.331 -99.200 -91.000 TYR 291 0.840 21.466 3.608 57.138 -99.200 -91.000 HIS 292 0.900 22.416 -6.559 55.689 -99.200 -91.000 PHE 312 1.000 22.110 3.666 70.161 -99.200 -91.000 HIS 318 0.900 11.612 13.048 66.781 -99.200 -91.000 PHE 326 1.000 11.019 0.662 69.718 -99.200 -91.000 TRP 330 1.040 10.687 -5.546 79.964 -99.200 -91.000 TRP6 330 1.020 8.577 -6.110 79.108 -99.200 -91.000 PHE 348 1.000 3.947 -9.952 80.515 -99.200 -91.000 TYR 359 0.840 2.951 -18.039 72.414 -99.200 -91.000 TYR 374 0.840 18.488 -17.618 74.638 -99.200 -91.000 PHE 381 1.000 -3.202 -11.358 73.345 -99.200 -91.000 TRP 395 1.040 -14.133 -15.781 43.922 -99.200 -91.000 TRP6 395 1.020 -15.691 -16.168 45.661 -99.200 -91.000 HIS 399 0.900 -13.266 -14.999 59.246 -99.200 -91.000 PHE 407 1.000 7.855 0.627 50.979 -99.200 -91.000 TYR 410 0.840 18.520 9.996 57.072 -99.200 -91.000 TYR 425 0.840 -0.583 2.874 51.665 -99.200 -91.000 TYR 440 0.840 -13.073 2.626 54.011 -99.200 -91.000