============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. HIS 1 0.900 15.191 -19.478 44.710 -99.200 -91.000 PHE 2 1.000 12.298 -7.961 37.914 -99.200 -91.000 TRP 14 1.040 30.444 -1.660 36.120 -99.200 -91.000 TRP6 14 1.020 30.353 0.256 34.748 -99.200 -91.000 HIS 44 0.900 11.639 32.135 34.224 -99.200 -91.000 TYR 52 0.840 18.430 23.834 43.656 -99.200 -91.000 TRP 65 1.040 25.775 19.177 30.335 -99.200 -91.000 TRP6 65 1.020 24.175 17.570 29.704 -99.200 -91.000 PHE 73 1.000 24.893 14.580 45.671 -99.200 -91.000 PHE 77 1.000 16.578 20.561 39.933 -99.200 -91.000 HIS 83 0.900 11.392 15.980 29.095 -99.200 -91.000 PHE 87 1.000 14.885 19.028 18.543 -99.200 -91.000 PHE 91 1.000 14.055 2.282 25.711 -99.200 -91.000 HIS 96 0.900 10.270 12.045 26.426 -99.200 -91.000 PHE 106 1.000 28.432 14.200 29.509 -99.200 -91.000 HIS 111 0.900 32.629 13.766 43.007 -99.200 -91.000 HIS 117 0.900 36.045 2.033 25.131 -99.200 -91.000 TYR 123 0.840 22.791 6.765 27.064 -99.200 -91.000 HIS 141 0.900 3.634 4.169 36.092 -99.200 -91.000 TYR 142 0.840 1.743 8.543 28.849 -99.200 -91.000 TRP 146 1.040 1.955 8.020 39.164 -99.200 -91.000 TRP6 146 1.020 -0.015 6.820 39.640 -99.200 -91.000 HIS 147 0.900 6.710 12.564 32.004 -99.200 -91.000 PHE 155 1.000 13.060 2.583 40.177 -99.200 -91.000 TRP 176 1.040 18.194 -0.468 40.871 -99.200 -91.000 TRP6 176 1.020 18.588 -2.725 40.282 -99.200 -91.000 PHE 190 1.000 3.269 14.990 29.959 -99.200 -91.000 HIS 196 0.900 7.212 15.486 35.585 -99.200 -91.000 TRP 209 1.040 27.495 10.611 47.706 -99.200 -91.000 TRP6 209 1.020 26.719 11.143 49.864 -99.200 -91.000 PHE 214 1.000 19.846 6.852 53.828 -99.200 -91.000 PHE 221 1.000 13.326 -2.488 40.623 -99.200 -91.000 TYR 230 0.840 4.937 3.485 39.947 -99.200 -91.000 PHE 239 1.000 12.349 -13.893 38.440 -99.200 -91.000 PHE 244 1.000 20.469 -7.244 31.678 -99.200 -91.000 TRP 248 1.040 23.659 -5.072 24.987 -99.200 -91.000 TRP6 248 1.020 23.532 -5.310 27.333 -99.200 -91.000 TYR 256 0.840 11.122 4.537 18.618 -99.200 -91.000 TRP 260 1.040 9.620 18.203 12.857 -99.200 -91.000 TRP6 260 1.020 8.930 16.080 12.084 -99.200 -91.000 TYR 263 0.840 8.822 10.563 18.937 -99.200 -91.000 HIS 266 0.900 7.821 14.450 16.955 -99.200 -91.000 PHE 273 1.000 6.765 19.428 7.786 -99.200 -91.000 HIS 278 0.900 -0.667 14.963 -3.598 -99.200 -91.000 HIS 287 0.900 -10.229 21.771 8.864 -99.200 -91.000 PHE 292 1.000 -4.108 13.028 17.560 -99.200 -91.000 TYR 302 0.840 -1.785 22.579 27.784 -99.200 -91.000 PHE 312 1.000 3.828 18.635 26.166 -99.200 -91.000 PHE 332 1.000 6.711 23.960 18.736 -99.200 -91.000 HIS 336 0.900 9.263 33.191 15.730 -99.200 -91.000 PHE 350 1.000 -9.328 11.480 11.905 -99.200 -91.000 PHE 357 1.000 -2.342 0.945 18.603 -99.200 -91.000 TYR 363 0.840 -3.000 2.132 12.543 -99.200 -91.000 HIS 369 0.900 -10.436 18.750 4.500 -99.200 -91.000 HIS 393 0.900 18.776 13.757 7.854 -99.200 -91.000 PHE 398 1.000 26.492 19.080 19.024 -99.200 -91.000 TRP 404 1.040 23.190 28.098 21.774 -99.200 -91.000 TRP6 404 1.020 24.673 28.233 23.602 -99.200 -91.000 PHE 406 1.000 34.216 30.729 13.153 -99.200 -91.000 PHE 413 1.000 29.186 15.848 15.934 -99.200 -91.000