============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 99 rings ring int. center anis. iso. TYR 21 0.840 23.716 42.379 4.223 -99.200 -91.000 HIS 32 0.900 11.962 27.016 -0.775 -99.200 -91.000 TYR 58 0.840 27.773 38.831 -11.491 -99.200 -91.000 HIS 65 0.900 25.835 21.423 -17.533 -99.200 -91.000 TYR 69 0.840 26.633 26.157 -7.200 -99.200 -91.000 TYR 70 0.840 30.372 33.229 -11.380 -99.200 -91.000 TYR 89 0.840 18.200 25.012 -0.602 -99.200 -91.000 TYR 90 0.840 20.863 21.839 -5.061 -99.200 -91.000 PHE 95 1.000 28.181 32.991 1.107 -99.200 -91.000 TYR 112 0.840 28.393 20.954 -14.616 -99.200 -91.000 TYR 117 0.840 15.234 13.233 -11.721 -99.200 -91.000 PHE 124 1.000 14.312 1.266 6.043 -99.200 -91.000 TYR 125 0.840 11.480 -6.388 2.601 -99.200 -91.000 TRP 129 1.040 14.887 5.787 8.258 -99.200 -91.000 TRP6 129 1.020 15.763 7.052 6.477 -99.200 -91.000 HIS 131 0.900 6.566 13.723 10.909 -99.200 -91.000 PHE 140 1.000 23.295 14.535 6.271 -99.200 -91.000 TYR 141 0.840 17.598 12.930 2.525 -99.200 -91.000 TYR 149 0.840 12.062 10.358 1.987 -99.200 -91.000 TYR 151 0.840 6.526 6.985 3.109 -99.200 -91.000 TYR 158 0.840 -2.862 2.874 6.053 -99.200 -91.000 HIS 159 0.900 5.477 1.401 -0.474 -99.200 -91.000 TRP 164 1.040 -2.211 -2.068 -2.962 -99.200 -91.000 TRP6 164 1.020 -3.604 -1.290 -4.711 -99.200 -91.000 TYR 168 0.840 -0.100 6.846 3.977 -99.200 -91.000 PHE 190 1.000 7.167 12.338 0.675 -99.200 -91.000 TRP 192 1.040 3.183 7.687 -0.715 -99.200 -91.000 TRP6 192 1.020 1.648 6.248 -1.752 -99.200 -91.000 HIS 195 0.900 6.012 -3.814 -2.763 -99.200 -91.000 TRP 202 1.040 -2.334 -7.388 -13.790 -99.200 -91.000 TRP6 202 1.020 -1.091 -5.430 -13.328 -99.200 -91.000 PHE 214 1.000 0.289 6.810 -7.690 -99.200 -91.000 TYR 218 0.840 -1.947 17.011 -7.452 -99.200 -91.000 PHE 225 1.000 2.002 11.209 -7.205 -99.200 -91.000 PHE 228 1.000 9.498 1.856 -5.032 -99.200 -91.000 PHE 229 1.000 4.285 -2.993 -10.837 -99.200 -91.000 TYR 248 0.840 -5.738 4.791 -16.594 -99.200 -91.000 PHE 253 1.000 -1.938 11.581 -10.322 -99.200 -91.000 TYR 270 0.840 14.960 -6.203 -7.028 -99.200 -91.000 TRP 274 1.040 16.903 -11.674 -7.477 -99.200 -91.000 TRP6 274 1.020 15.120 -11.141 -6.029 -99.200 -91.000 TYR 281 0.840 9.714 -7.491 -15.777 -99.200 -91.000 TRP 297 1.040 20.120 -2.669 -13.183 -99.200 -91.000 TRP6 297 1.020 18.833 -4.538 -13.890 -99.200 -91.000 TRP 313 1.040 22.931 -7.738 -19.444 -99.200 -91.000 TRP6 313 1.020 20.848 -7.881 -18.361 -99.200 -91.000 TYR 323 0.840 15.594 7.611 -10.303 -99.200 -91.000 TRP 325 1.040 16.626 0.305 -4.251 -99.200 -91.000 TRP6 325 1.020 14.278 0.392 -4.053 -99.200 -91.000 TRP 326 1.040 25.218 1.047 -4.135 -99.200 -91.000 TRP6 326 1.020 26.504 2.153 -2.505 -99.200 -91.000 PHE 328 1.000 27.304 0.589 2.272 -99.200 -91.000 TYR 333 0.840 21.743 -7.692 3.079 -99.200 -91.000 HIS 337 0.900 27.144 -8.078 11.040 -99.200 -91.000 TYR 344 0.840 34.589 -0.107 -0.625 -99.200 -91.000 PHE 357 1.000 24.300 5.673 -6.875 -99.200 -91.000 HIS 364 0.900 19.799 0.629 13.273 -99.200 -91.000 TYR 373 0.840 29.199 14.715 3.953 -99.200 -91.000 TYR 378 0.840 29.120 7.545 -7.392 -99.200 -91.000 TRP 380 1.040 27.400 18.583 -7.320 -99.200 -91.000 TRP6 380 1.020 25.367 19.771 -7.477 -99.200 -91.000 TYR 385 0.840 32.889 8.946 -3.506 -99.200 -91.000 TRP 388 1.040 39.609 5.002 2.525 -99.200 -91.000 TRP6 388 1.020 38.688 4.028 4.478 -99.200 -91.000 TRP 391 1.040 33.911 6.483 6.665 -99.200 -91.000 TRP6 391 1.020 35.747 6.308 8.128 -99.200 -91.000 PHE 409 1.000 30.384 2.016 16.893 -99.200 -91.000 HIS 412 0.900 38.556 -0.898 14.116 -99.200 -91.000 HIS 421 0.900 20.522 -10.209 -0.376 -99.200 -91.000 TYR 423 0.840 27.824 -5.005 -1.002 -99.200 -91.000 PHE 438 1.000 49.725 -11.397 18.750 -99.200 -91.000 PHE 442 1.000 50.203 -16.560 21.159 -99.200 -91.000 TYR 448 0.840 54.309 -11.550 20.716 -99.200 -91.000 PHE 453 1.000 51.347 -7.775 23.490 -99.200 -91.000 TYR 458 0.840 46.700 3.906 18.998 -99.200 -91.000 PHE 460 1.000 42.662 -5.402 21.132 -99.200 -91.000 TRP 486 1.040 25.456 -3.000 16.482 -99.200 -91.000 TRP6 486 1.020 23.170 -2.453 16.434 -99.200 -91.000 HIS 488 0.900 26.202 -0.004 26.499 -99.200 -91.000 PHE 490 1.000 34.359 -0.138 18.863 -99.200 -91.000 TYR 511 0.840 48.484 -10.708 35.142 -99.200 -91.000 PHE 512 1.000 46.729 -18.304 30.787 -99.200 -91.000 TYR 516 0.840 40.128 -19.719 31.266 -99.200 -91.000 HIS 518 0.900 38.361 -8.700 33.374 -99.200 -91.000 PHE 527 1.000 24.129 -16.157 25.550 -99.200 -91.000 TYR 528 0.840 22.165 -8.583 29.856 -99.200 -91.000 TYR 538 0.840 12.552 -10.911 9.750 -99.200 -91.000 PHE 557 1.000 39.950 -17.655 25.833 -99.200 -91.000 PHE 563 1.000 50.910 -21.915 22.124 -99.200 -91.000 PHE 564 1.000 47.343 -22.230 32.517 -99.200 -91.000 PHE 568 1.000 51.589 -23.235 33.923 -99.200 -91.000 HIS 571 0.900 42.670 -31.768 31.957 -99.200 -91.000 TYR 578 0.840 27.715 -18.019 29.077 -99.200 -91.000 HIS 581 0.900 20.452 -23.114 26.754 -99.200 -91.000 TYR 607 0.840 14.540 -22.655 29.565 -99.200 -91.000 PHE 616 1.000 18.492 -35.278 10.096 -99.200 -91.000 PHE 629 1.000 19.249 -33.462 30.717 -99.200 -91.000 PHE 632 1.000 17.172 -37.254 15.131 -99.200 -91.000 PHE 634 1.000 18.601 -31.529 16.532 -99.200 -91.000