============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. HIS 10 0.900 16.531 -0.254 76.044 -99.200 -91.000 HIS 14 0.900 4.510 4.860 75.377 -99.200 -91.000 PHE 17 1.000 2.930 -0.797 63.759 -99.200 -91.000 PHE 19 1.000 7.069 -2.854 58.809 -99.200 -91.000 TYR 22 0.840 14.667 -9.112 56.393 -99.200 -91.000 TRP 35 1.040 8.236 -1.587 54.033 -99.200 -91.000 TRP6 35 1.020 10.160 -1.369 55.394 -99.200 -91.000 TRP 48 1.040 11.572 -2.980 70.552 -99.200 -91.000 TRP6 48 1.020 13.923 -2.699 70.554 -99.200 -91.000 HIS 55 0.900 14.040 -3.398 63.648 -99.200 -91.000 TRP 56 1.040 15.167 1.808 69.550 -99.200 -91.000 TRP6 56 1.020 13.363 2.374 70.972 -99.200 -91.000 TYR 68 0.840 19.708 6.972 57.029 -99.200 -91.000 TYR 71 0.840 29.488 11.896 61.059 -99.200 -91.000 HIS 73 0.900 24.469 11.206 69.622 -99.200 -91.000 PHE 74 1.000 20.600 8.010 65.746 -99.200 -91.000 PHE 80 1.000 22.315 -4.751 54.922 -99.200 -91.000 TYR 89 0.840 26.787 -3.900 54.872 -99.200 -91.000 PHE 91 1.000 29.042 -5.997 50.982 -99.200 -91.000 PHE 104 1.000 39.044 2.706 52.724 -99.200 -91.000 PHE 143 1.000 10.003 -4.256 32.974 -99.200 -91.000 TYR 147 0.840 14.286 -2.833 29.889 -99.200 -91.000 PHE 151 1.000 18.651 -0.501 30.701 -99.200 -91.000 PHE 156 1.000 28.268 -3.745 39.007 -99.200 -91.000 HIS 169 0.900 27.901 -18.080 42.631 -99.200 -91.000 TYR 172 0.840 21.338 -18.336 45.945 -99.200 -91.000 PHE 186 1.000 25.304 -9.440 54.942 -99.200 -91.000 TYR 194 0.840 33.681 -9.759 51.205 -99.200 -91.000 TYR 196 0.840 32.435 -13.468 40.698 -99.200 -91.000 PHE 249 1.000 12.367 3.493 40.600 -99.200 -91.000 PHE 252 1.000 8.718 -2.153 43.942 -99.200 -91.000 PHE 256 1.000 1.807 4.928 38.380 -99.200 -91.000 HIS 263 0.900 -0.271 8.680 36.410 -99.200 -91.000 PHE 285 1.000 5.265 3.115 42.317 -99.200 -91.000 TYR 298 0.840 21.041 11.227 70.722 -99.200 -91.000 PHE 300 1.000 16.518 10.795 66.880 -99.200 -91.000 HIS 301 0.900 12.880 13.694 67.067 -99.200 -91.000 HIS 330 0.900 -2.156 12.036 42.488 -99.200 -91.000 PHE 333 1.000 4.421 10.511 35.790 -99.200 -91.000 HIS 340 0.900 13.854 11.298 46.350 -99.200 -91.000 PHE 343 1.000 18.701 7.596 43.729 -99.200 -91.000 HIS 345 0.900 19.215 13.583 54.568 -99.200 -91.000 HIS 348 0.900 27.868 5.845 54.827 -99.200 -91.000 HIS 354 0.900 24.899 11.508 40.304 -99.200 -91.000 TRP 367 1.040 7.950 -0.386 27.512 -99.200 -91.000 TRP6 367 1.020 8.790 -2.561 27.927 -99.200 -91.000 PHE 374 1.000 3.535 -0.551 29.363 -99.200 -91.000 HIS 384 0.900 4.622 -4.630 45.026 -99.200 -91.000 TRP 399 1.040 3.536 -5.553 23.459 -99.200 -91.000 TRP6 399 1.020 4.979 -6.296 25.181 -99.200 -91.000