============================================================================= 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 4 0.900 -30.078 34.527 -95.968 -99.200 -91.000 HIS 12 0.900 -34.890 25.604 -94.043 -99.200 -91.000 PHE 16 1.000 -46.386 29.369 -86.084 -99.200 -91.000 PHE 21 1.000 -36.666 41.048 -76.062 -99.200 -91.000 HIS 30 0.900 -40.011 32.511 -77.264 -99.200 -91.000 HIS 36 0.900 -50.087 35.413 -91.249 -99.200 -91.000 PHE 42 1.000 -40.628 41.690 -89.024 -99.200 -91.000 PHE 43 1.000 -36.701 41.698 -92.510 -99.200 -91.000 PHE 49 1.000 -40.842 44.863 -76.785 -99.200 -91.000 TRP 57 1.040 -34.969 46.482 -70.509 -99.200 -91.000 TRP6 57 1.020 -35.324 45.310 -72.527 -99.200 -91.000 PHE 79 1.000 -32.950 22.724 -79.552 -99.200 -91.000 PHE 80 1.000 -39.170 27.023 -80.850 -99.200 -91.000 TYR 100 0.840 -34.582 51.051 -73.277 -99.200 -91.000 TYR 114 0.840 -14.965 54.918 -76.937 -99.200 -91.000 PHE 126 1.000 -14.784 40.374 -75.935 -99.200 -91.000 PHE 132 1.000 -22.450 22.601 -70.876 -99.200 -91.000 PHE 133 1.000 -21.098 21.551 -62.542 -99.200 -91.000 PHE 135 1.000 -26.153 19.654 -61.903 -99.200 -91.000 PHE 140 1.000 -34.569 25.942 -57.330 -99.200 -91.000 HIS 148 0.900 -35.747 22.314 -50.475 -99.200 -91.000 TRP 158 1.040 -24.807 12.574 -55.222 -99.200 -91.000 TRP6 158 1.020 -23.829 14.432 -56.297 -99.200 -91.000 TYR 164 0.840 -28.798 4.759 -59.811 -99.200 -91.000 HIS 171 0.900 -17.268 1.323 -64.518 -99.200 -91.000 TYR 179 0.840 -9.517 18.197 -67.934 -99.200 -91.000 PHE 180 1.000 -9.617 16.250 -71.392 -99.200 -91.000 HIS 209 0.900 -17.553 16.508 -77.477 -99.200 -91.000 HIS 210 0.900 -13.100 20.014 -72.267 -99.200 -91.000 HIS 211 0.900 -17.278 15.051 -67.296 -99.200 -91.000 PHE 225 1.000 -11.402 34.200 -83.950 -99.200 -91.000 TYR 238 0.840 -21.758 27.032 -75.338 -99.200 -91.000 TYR 240 0.840 -33.203 27.785 -77.963 -99.200 -91.000 HIS 243 0.900 -30.061 26.823 -70.264 -99.200 -91.000 HIS 247 0.900 -36.869 19.859 -71.536 -99.200 -91.000 PHE 249 1.000 -29.400 13.719 -76.120 -99.200 -91.000 PHE 255 1.000 -24.853 27.390 -70.083 -99.200 -91.000 PHE 261 1.000 -17.521 23.665 -49.748 -99.200 -91.000 HIS 269 0.900 -11.390 29.995 -67.869 -99.200 -91.000 HIS 271 0.900 -8.547 32.189 -74.805 -99.200 -91.000 PHE 282 1.000 -4.792 42.842 -77.584 -99.200 -91.000 TYR 287 0.840 5.375 37.597 -69.625 -99.200 -91.000 TYR 296 0.840 0.421 51.235 -72.566 -99.200 -91.000 TYR 297 0.840 -8.304 44.910 -74.116 -99.200 -91.000 HIS 304 0.900 -11.133 51.034 -65.537 -99.200 -91.000 TYR 319 0.840 -18.876 38.187 -56.588 -99.200 -91.000 TYR 326 0.840 -12.529 24.640 -54.706 -99.200 -91.000 TYR 334 0.840 1.298 41.117 -67.181 -99.200 -91.000 PHE 360 1.000 -12.193 39.276 -64.212 -99.200 -91.000 TYR 368 0.840 -25.761 40.624 -76.521 -99.200 -91.000 PHE 371 1.000 -18.618 38.494 -74.586 -99.200 -91.000 HIS 387 0.900 4.102 48.748 -67.720 -99.200 -91.000 TYR 397 0.840 -5.442 28.684 -56.635 -99.200 -91.000 PHE 427 1.000 -14.492 50.930 -67.034 -99.200 -91.000 PHE 434 1.000 -22.070 49.646 -70.294 -99.200 -91.000 TYR 442 0.840 -25.874 44.721 -64.390 -99.200 -91.000 HIS 458 0.900 -25.694 28.767 -46.551 -99.200 -91.000 PHE 462 1.000 -31.078 27.540 -39.522 -99.200 -91.000 TYR 465 0.840 -23.086 31.194 -36.777 -99.200 -91.000 TYR 466 0.840 -31.366 24.692 -33.260 -99.200 -91.000