============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. HIS 3 0.900 59.553 -5.656 -4.938 -99.200 -91.000 PHE 4 1.000 51.400 -6.079 -6.495 -99.200 -91.000 TYR 20 0.840 36.330 3.564 -7.070 -99.200 -91.000 PHE 35 1.000 37.579 -15.723 5.727 -99.200 -91.000 HIS 39 0.900 34.720 -11.996 4.070 -99.200 -91.000 HIS 44 0.900 32.555 -7.569 4.099 -99.200 -91.000 HIS 45 0.900 28.316 -11.216 7.596 -99.200 -91.000 HIS 53 0.900 23.192 12.354 4.733 -99.200 -91.000 TYR 55 0.840 27.642 9.265 12.746 -99.200 -91.000 TYR 61 0.840 32.381 10.173 13.903 -99.200 -91.000 TRP 72 1.040 28.168 5.488 0.389 -99.200 -91.000 TRP6 72 1.020 29.533 3.598 -0.046 -99.200 -91.000 TYR 73 0.840 23.034 10.208 -3.871 -99.200 -91.000 HIS 80 0.900 26.632 -5.283 -12.790 -99.200 -91.000 HIS 81 0.900 27.214 -5.822 -8.739 -99.200 -91.000 PHE 84 1.000 21.076 6.401 -0.539 -99.200 -91.000 PHE 92 1.000 11.318 5.337 17.823 -99.200 -91.000 PHE 100 1.000 21.521 7.873 17.860 -99.200 -91.000 HIS 111 0.900 27.697 19.817 10.877 -99.200 -91.000 TRP 127 1.040 7.199 7.041 8.933 -99.200 -91.000 TRP6 127 1.020 8.109 8.856 10.143 -99.200 -91.000 TYR 136 0.840 9.734 6.428 23.580 -99.200 -91.000 PHE 140 1.000 12.022 10.613 7.555 -99.200 -91.000 PHE 148 1.000 20.123 -2.283 -1.174 -99.200 -91.000 TYR 156 0.840 33.874 1.652 -3.589 -99.200 -91.000 HIS 170 0.900 39.004 -18.069 -0.545 -99.200 -91.000 PHE 176 1.000 51.029 -6.774 8.881 -99.200 -91.000 TYR 192 0.840 52.346 -11.629 -2.668 -99.200 -91.000 TRP 204 1.040 40.543 -12.096 11.911 -99.200 -91.000 TRP6 204 1.020 38.431 -11.993 10.855 -99.200 -91.000 TYR 221 0.840 31.930 -5.619 22.490 -99.200 -91.000 PHE 227 1.000 17.393 -9.630 6.758 -99.200 -91.000 PHE 228 1.000 12.479 -10.895 13.721 -99.200 -91.000 TYR 235 0.840 5.818 -2.816 10.312 -99.200 -91.000 PHE 241 1.000 8.636 0.987 9.260 -99.200 -91.000 PHE 244 1.000 13.773 0.618 12.880 -99.200 -91.000 TYR 253 0.840 16.370 -2.672 20.961 -99.200 -91.000 TYR 254 0.840 21.355 -2.439 14.015 -99.200 -91.000 PHE 256 1.000 19.220 -1.710 7.762 -99.200 -91.000 PHE 259 1.000 15.234 -1.979 1.615 -99.200 -91.000 TYR 268 0.840 19.839 -4.668 22.815 -99.200 -91.000 PHE 271 1.000 24.173 -9.027 24.962 -99.200 -91.000 PHE 284 1.000 19.106 -14.647 14.719 -99.200 -91.000 TYR 287 0.840 25.900 -17.218 22.143 -99.200 -91.000 PHE 297 1.000 12.581 -1.621 18.719 -99.200 -91.000 TYR 301 0.840 9.496 0.742 21.730 -99.200 -91.000 TYR 317 0.840 28.149 -3.474 16.288 -99.200 -91.000 HIS 324 0.900 34.309 9.373 19.017 -99.200 -91.000 PHE 325 1.000 34.372 5.555 12.465 -99.200 -91.000 HIS 330 0.900 53.351 1.840 13.331 -99.200 -91.000 HIS 333 0.900 57.502 1.374 11.091 -99.200 -91.000 PHE 342 1.000 36.860 2.003 10.350 -99.200 -91.000 HIS 345 0.900 30.354 4.895 14.863 -99.200 -91.000 PHE 347 1.000 29.554 -0.780 3.831 -99.200 -91.000 PHE 349 1.000 30.866 8.065 9.040 -99.200 -91.000 HIS 368 0.900 38.034 13.739 2.929 -99.200 -91.000 PHE 373 1.000 37.430 9.771 12.602 -99.200 -91.000