============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 90 rings ring int. center anis. iso. PHE 11 1.000 34.773 -6.691 24.815 -99.200 -91.000 PHE 20 1.000 33.930 -21.780 31.855 -99.200 -91.000 HIS 32 0.900 43.730 -17.665 21.614 -99.200 -91.000 PHE 34 1.000 37.741 -11.139 25.145 -99.200 -91.000 TYR 54 0.840 35.174 -18.847 27.944 -99.200 -91.000 PHE 58 1.000 38.530 -24.690 14.275 -99.200 -91.000 TYR 69 0.840 26.932 -3.409 32.774 -99.200 -91.000 TRP 77 1.040 34.117 -0.029 28.814 -99.200 -91.000 TRP6 77 1.020 32.474 -0.114 27.122 -99.200 -91.000 TYR 107 0.840 14.051 -8.109 22.318 -99.200 -91.000 TYR 113 0.840 26.426 -24.559 15.185 -99.200 -91.000 TYR 119 0.840 35.671 -23.559 9.538 -99.200 -91.000 TRP 120 1.040 27.677 -21.567 9.327 -99.200 -91.000 TRP6 120 1.020 25.468 -21.156 8.604 -99.200 -91.000 HIS 123 0.900 27.789 -28.473 11.055 -99.200 -91.000 TRP 129 1.040 21.349 -24.232 13.851 -99.200 -91.000 TRP6 129 1.020 19.025 -24.397 13.465 -99.200 -91.000 TRP 153 1.040 22.894 -10.284 29.974 -99.200 -91.000 TRP6 153 1.020 22.380 -9.802 27.729 -99.200 -91.000 PHE 162 1.000 8.509 -19.123 16.715 -99.200 -91.000 PHE 163 1.000 15.582 -23.119 9.468 -99.200 -91.000 HIS 171 0.900 13.252 -30.866 1.162 -99.200 -91.000 PHE 175 1.000 17.067 -19.308 11.775 -99.200 -91.000 TYR 192 0.840 17.772 -10.667 15.651 -99.200 -91.000 PHE 204 1.000 18.634 -19.791 1.583 -99.200 -91.000 PHE 208 1.000 13.873 -15.734 12.830 -99.200 -91.000 TYR 209 0.840 8.306 -10.486 9.502 -99.200 -91.000 TRP 217 1.040 11.334 -14.539 16.795 -99.200 -91.000 TRP6 217 1.020 12.546 -12.589 16.267 -99.200 -91.000 PHE 219 1.000 13.089 -17.892 8.652 -99.200 -91.000 PHE 226 1.000 20.303 -20.703 -3.819 -99.200 -91.000 TRP 236 1.040 17.604 5.568 2.522 -99.200 -91.000 TRP6 236 1.020 19.040 7.006 3.730 -99.200 -91.000 TYR 248 0.840 36.789 -17.086 -1.951 -99.200 -91.000 TYR 254 0.840 19.955 -9.109 -2.967 -99.200 -91.000 TRP 263 1.040 14.658 -10.552 0.010 -99.200 -91.000 TRP6 263 1.020 16.737 -10.588 1.124 -99.200 -91.000 TRP 274 1.040 31.283 -0.068 -0.036 -99.200 -91.000 TRP6 274 1.020 29.009 0.369 0.419 -99.200 -91.000 PHE 289 1.000 24.091 -0.599 4.972 -99.200 -91.000 PHE 302 1.000 29.850 -1.414 3.930 -99.200 -91.000 HIS 304 0.900 34.305 -5.653 3.458 -99.200 -91.000 PHE 308 1.000 45.145 -2.112 0.409 -99.200 -91.000 TRP 312 1.040 38.531 -16.329 5.759 -99.200 -91.000 TRP6 312 1.020 39.568 -18.097 4.592 -99.200 -91.000 TRP 320 1.040 33.635 2.585 2.456 -99.200 -91.000 TRP6 320 1.020 34.436 3.529 0.447 -99.200 -91.000 TYR 328 0.840 34.416 11.738 2.201 -99.200 -91.000 TYR 342 0.840 33.459 -10.721 11.401 -99.200 -91.000 TYR 347 0.840 25.884 10.657 15.634 -99.200 -91.000 TYR 353 0.840 31.565 6.905 21.599 -99.200 -91.000 HIS 356 0.900 39.208 -1.693 14.842 -99.200 -91.000 TYR 364 0.840 40.922 -13.090 15.212 -99.200 -91.000 PHE 368 1.000 34.703 2.633 23.352 -99.200 -91.000 TRP 385 1.040 27.866 15.105 0.163 -99.200 -91.000 TRP6 385 1.020 27.470 12.941 1.020 -99.200 -91.000 TRP 388 1.040 28.857 22.308 -3.354 -99.200 -91.000 TRP6 388 1.020 29.061 24.504 -4.209 -99.200 -91.000 HIS 391 0.900 24.650 27.055 -6.290 -99.200 -91.000 PHE 412 1.000 27.835 21.215 -10.249 -99.200 -91.000 HIS 415 0.900 35.730 28.861 -10.679 -99.200 -91.000 TRP 422 1.040 36.361 19.827 -13.664 -99.200 -91.000 TRP6 422 1.020 35.587 19.383 -15.848 -99.200 -91.000 TYR 426 0.840 26.821 17.227 -4.719 -99.200 -91.000 PHE 445 1.000 39.144 19.319 -20.791 -99.200 -91.000 TRP 454 1.040 33.670 12.125 -12.317 -99.200 -91.000 TRP6 454 1.020 31.610 13.217 -12.684 -99.200 -91.000 TYR 465 0.840 30.811 8.460 -9.777 -99.200 -91.000 HIS 466 0.900 28.303 -2.137 -10.565 -99.200 -91.000 PHE 467 1.000 25.474 6.151 -10.407 -99.200 -91.000 HIS 470 0.900 22.603 -2.393 -13.155 -99.200 -91.000 PHE 472 1.000 25.205 6.997 -18.352 -99.200 -91.000 HIS 481 0.900 36.859 27.011 -27.346 -99.200 -91.000 TYR 508 0.840 34.366 18.255 -31.673 -99.200 -91.000 HIS 512 0.900 31.646 23.492 -39.310 -99.200 -91.000 TRP 514 1.040 25.507 18.452 -32.557 -99.200 -91.000 TRP6 514 1.020 27.216 19.175 -31.104 -99.200 -91.000 TYR 518 0.840 22.574 7.125 -30.356 -99.200 -91.000 TRP 529 1.040 29.409 20.798 -34.597 -99.200 -91.000 TRP6 529 1.020 31.444 21.978 -34.796 -99.200 -91.000 TYR 535 0.840 25.955 24.116 -30.134 -99.200 -91.000 HIS 536 0.900 22.111 21.416 -20.888 -99.200 -91.000 TYR 549 0.840 17.220 13.997 -24.534 -99.200 -91.000 HIS 573 0.900 37.486 5.960 -19.366 -99.200 -91.000 PHE 574 1.000 30.165 8.425 -16.470 -99.200 -91.000 TYR 575 0.840 34.446 9.593 -24.089 -99.200 -91.000 TYR 579 0.840 38.537 9.212 -27.443 -99.200 -91.000 TYR 598 0.840 21.056 14.937 -12.148 -99.200 -91.000 PHE 611 1.000 18.281 24.712 -23.869 -99.200 -91.000 HIS 622 0.900 27.693 30.246 -4.956 -99.200 -91.000