============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 92 rings ring int. center anis. iso. TYR 22 0.840 -54.883 -2.511 22.320 -99.200 -91.000 HIS 33 0.900 -40.001 -14.378 15.573 -99.200 -91.000 TYR 59 0.840 -53.923 0.839 6.215 -99.200 -91.000 HIS 66 0.900 -37.272 -1.241 -2.231 -99.200 -91.000 TYR 70 0.840 -40.407 -0.013 8.701 -99.200 -91.000 TYR 71 0.840 -48.075 3.384 5.481 -99.200 -91.000 TYR 90 0.840 -38.058 -8.184 15.311 -99.200 -91.000 TYR 91 0.840 -35.570 -5.577 10.201 -99.200 -91.000 PHE 96 1.000 -46.011 1.675 17.805 -99.200 -91.000 TYR 113 0.840 -36.411 1.471 0.581 -99.200 -91.000 TYR 118 0.840 -27.808 -11.149 2.458 -99.200 -91.000 PHE 125 1.000 -13.489 -11.700 18.491 -99.200 -91.000 TYR 126 0.840 -6.164 -14.413 13.870 -99.200 -91.000 TRP 130 1.040 -17.731 -11.234 21.161 -99.200 -91.000 TRP6 130 1.020 -19.266 -10.415 19.558 -99.200 -91.000 HIS 132 0.900 -25.012 -19.535 25.097 -99.200 -91.000 PHE 141 1.000 -26.696 -2.859 20.398 -99.200 -91.000 TYR 142 0.840 -25.602 -8.616 16.459 -99.200 -91.000 TYR 150 0.840 -23.270 -14.178 15.851 -99.200 -91.000 TYR 152 0.840 -19.902 -19.835 16.405 -99.200 -91.000 TYR 159 0.840 -15.339 -29.676 18.713 -99.200 -91.000 HIS 160 0.900 -14.716 -21.064 12.210 -99.200 -91.000 TRP 165 1.040 -11.758 -28.703 8.947 -99.200 -91.000 TRP6 165 1.020 -12.806 -30.055 7.310 -99.200 -91.000 TYR 169 0.840 -19.653 -26.525 17.051 -99.200 -91.000 PHE 191 1.000 -25.335 -19.159 14.744 -99.200 -91.000 TRP 193 1.040 -21.034 -23.145 12.551 -99.200 -91.000 TRP6 193 1.020 -19.872 -24.740 11.249 -99.200 -91.000 HIS 196 0.900 -9.811 -20.713 8.944 -99.200 -91.000 TRP 203 1.040 -7.822 -28.538 -2.409 -99.200 -91.000 TRP6 203 1.020 -9.707 -27.292 -1.640 -99.200 -91.000 PHE 215 1.000 -21.239 -25.972 5.451 -99.200 -91.000 TYR 219 0.840 -31.489 -28.048 7.179 -99.200 -91.000 PHE 226 1.000 -25.186 -24.277 6.857 -99.200 -91.000 PHE 229 1.000 -15.590 -16.863 7.789 -99.200 -91.000 PHE 230 1.000 -11.853 -22.052 1.332 -99.200 -91.000 TYR 249 0.840 -20.118 -31.972 -3.661 -99.200 -91.000 PHE 254 1.000 -26.393 -28.050 3.648 -99.200 -91.000 TYR 271 0.840 -7.985 -11.202 4.293 -99.200 -91.000 TRP 275 1.040 -2.171 -9.064 1.846 -99.200 -91.000 TRP6 275 1.020 -3.021 -10.435 3.578 -99.200 -91.000 TYR 278 0.840 -7.890 -16.374 -4.274 -99.200 -91.000 TRP 294 1.040 -12.541 -6.222 -1.268 -99.200 -91.000 TRP6 294 1.020 -10.727 -7.456 -2.194 -99.200 -91.000 TRP 310 1.040 -8.543 -3.103 -8.353 -99.200 -91.000 TRP6 310 1.020 -8.189 -5.195 -7.306 -99.200 -91.000 TYR 320 0.840 -22.007 -10.739 3.128 -99.200 -91.000 TRP 322 1.040 -13.922 -9.472 7.972 -99.200 -91.000 TRP6 322 1.020 -14.028 -11.777 8.177 -99.200 -91.000 TRP 323 1.040 -14.768 -0.892 8.019 -99.200 -91.000 TRP6 323 1.020 -15.674 0.339 9.746 -99.200 -91.000 PHE 325 1.000 -13.447 1.268 14.458 -99.200 -91.000 TYR 330 0.840 -5.077 -4.265 14.029 -99.200 -91.000 HIS 334 0.900 -3.671 1.248 21.951 -99.200 -91.000 TYR 341 0.840 -13.272 8.448 11.419 -99.200 -91.000 PHE 354 1.000 -19.714 -1.852 6.040 -99.200 -91.000 HIS 361 0.900 -11.905 -6.173 25.404 -99.200 -91.000 TYR 370 0.840 -27.280 3.027 18.099 -99.200 -91.000 TYR 375 0.840 -21.864 2.844 5.738 -99.200 -91.000 TRP 377 1.040 -32.738 0.931 7.472 -99.200 -91.000 TRP6 377 1.020 -33.882 -1.141 7.532 -99.200 -91.000 TYR 382 0.840 -22.711 6.588 9.747 -99.200 -91.000 TRP 385 1.040 -18.193 13.700 14.960 -99.200 -91.000 TRP6 385 1.020 -17.007 12.750 16.765 -99.200 -91.000 TRP 388 1.040 -18.738 7.788 19.488 -99.200 -91.000 TRP6 388 1.020 -18.369 9.614 20.963 -99.200 -91.000 PHE 406 1.000 -12.887 4.314 29.189 -99.200 -91.000 HIS 409 0.900 -10.426 12.534 26.093 -99.200 -91.000 HIS 418 0.900 -3.152 -5.288 10.001 -99.200 -91.000 TYR 420 0.840 -8.318 1.669 10.287 -99.200 -91.000 PHE 435 1.000 0.589 23.593 29.032 -99.200 -91.000 PHE 439 1.000 5.437 24.470 29.115 -99.200 -91.000 TYR 445 0.840 1.104 27.961 31.200 -99.200 -91.000 PHE 450 1.000 -2.479 25.265 34.517 -99.200 -91.000 TYR 455 0.840 -14.720 20.907 31.707 -99.200 -91.000 PHE 457 1.000 -4.905 16.624 32.370 -99.200 -91.000 TRP 483 1.040 -7.851 -0.671 27.962 -99.200 -91.000 TRP6 483 1.020 -8.487 -2.960 28.146 -99.200 -91.000 HIS 485 0.900 -9.370 0.057 38.342 -99.200 -91.000 PHE 487 1.000 -10.475 8.274 30.799 -99.200 -91.000 TYR 507 0.840 2.683 22.647 45.367 -99.200 -91.000 PHE 508 1.000 9.348 20.620 40.155 -99.200 -91.000 TYR 512 0.840 10.705 13.827 40.641 -99.200 -91.000 HIS 514 0.900 0.267 12.293 44.239 -99.200 -91.000 PHE 523 1.000 6.845 -1.159 34.660 -99.200 -91.000 TYR 524 0.840 0.457 -4.257 40.191 -99.200 -91.000 TYR 534 0.840 -0.791 -13.450 20.250 -99.200 -91.000 PHE 553 1.000 7.930 13.833 35.521 -99.200 -91.000 PHE 559 1.000 11.684 24.736 31.177 -99.200 -91.000 PHE 560 1.000 13.473 21.266 41.255 -99.200 -91.000 PHE 564 1.000 14.961 25.569 42.829 -99.200 -91.000 HIS 567 0.900 22.836 16.310 39.224 -99.200 -91.000