============================================================================= 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 8 1.000 25.800 23.979 43.034 -99.200 -91.000 PHE 17 1.000 22.097 11.196 53.108 -99.200 -91.000 HIS 29 0.900 31.557 10.891 41.599 -99.200 -91.000 PHE 31 1.000 27.400 19.147 43.952 -99.200 -91.000 TYR 51 0.840 23.784 12.865 48.527 -99.200 -91.000 PHE 55 1.000 24.346 4.114 35.862 -99.200 -91.000 TYR 66 0.840 19.635 30.791 50.550 -99.200 -91.000 TRP 74 1.040 26.984 31.190 45.678 -99.200 -91.000 TRP6 74 1.020 25.174 31.195 44.199 -99.200 -91.000 TYR 104 0.840 5.014 27.510 42.184 -99.200 -91.000 TYR 110 0.840 12.414 7.531 37.863 -99.200 -91.000 TYR 116 0.840 17.971 7.807 31.080 -99.200 -91.000 TRP 117 1.040 13.632 9.022 31.885 -99.200 -91.000 TRP6 117 1.020 11.643 9.806 30.897 -99.200 -91.000 HIS 120 0.900 12.215 2.595 34.294 -99.200 -91.000 TRP 126 1.040 7.446 8.760 36.916 -99.200 -91.000 TRP6 126 1.020 5.158 9.171 36.487 -99.200 -91.000 TRP 150 1.040 14.091 24.516 49.537 -99.200 -91.000 TRP6 150 1.020 13.259 24.668 47.362 -99.200 -91.000 PHE 159 1.000 -3.517 17.381 39.295 -99.200 -91.000 PHE 160 1.000 1.679 10.741 32.391 -99.200 -91.000 HIS 168 0.900 -2.899 2.425 24.903 -99.200 -91.000 PHE 172 1.000 4.147 13.976 33.972 -99.200 -91.000 TYR 189 0.840 7.358 22.955 36.027 -99.200 -91.000 PHE 201 1.000 4.599 11.719 24.112 -99.200 -91.000 PHE 205 1.000 2.135 18.582 34.331 -99.200 -91.000 TYR 206 0.840 -2.425 24.440 30.461 -99.200 -91.000 TRP 214 1.040 0.433 21.052 38.185 -99.200 -91.000 TRP6 214 1.020 2.027 22.472 37.242 -99.200 -91.000 PHE 216 1.000 0.672 16.034 30.676 -99.200 -91.000 PHE 223 1.000 5.456 9.573 18.530 -99.200 -91.000 TRP 233 1.040 9.661 36.176 20.007 -99.200 -91.000 TRP6 233 1.020 11.466 37.426 20.866 -99.200 -91.000 TYR 245 0.840 22.415 9.087 18.606 -99.200 -91.000 TYR 251 0.840 7.823 20.645 17.418 -99.200 -91.000 TRP 260 1.040 2.627 21.166 20.944 -99.200 -91.000 TRP6 260 1.020 4.779 20.837 21.778 -99.200 -91.000 TRP 271 1.040 21.221 26.874 17.570 -99.200 -91.000 TRP6 271 1.020 19.208 27.934 18.094 -99.200 -91.000 PHE 286 1.000 14.753 29.061 23.310 -99.200 -91.000 PHE 299 1.000 19.994 26.773 21.848 -99.200 -91.000 HIS 301 0.900 23.311 21.449 21.913 -99.200 -91.000 PHE 305 1.000 34.247 21.653 17.222 -99.200 -91.000 TRP 309 1.040 25.292 10.638 25.902 -99.200 -91.000 TRP6 309 1.020 25.691 8.423 25.260 -99.200 -91.000 TRP 317 1.040 24.396 29.356 19.507 -99.200 -91.000 TRP6 317 1.020 25.192 29.512 17.314 -99.200 -91.000 TYR 325 0.840 27.178 37.537 17.002 -99.200 -91.000 TYR 339 0.840 22.527 18.045 30.700 -99.200 -91.000 TYR 344 0.840 20.414 41.233 31.149 -99.200 -91.000 TYR 350 0.840 25.563 37.247 37.155 -99.200 -91.000 HIS 353 0.900 30.182 25.918 31.992 -99.200 -91.000 TYR 361 0.840 29.209 14.638 34.518 -99.200 -91.000 PHE 365 1.000 27.653 32.739 39.704 -99.200 -91.000 TRP 382 1.040 21.514 42.434 15.162 -99.200 -91.000 TRP6 382 1.020 20.711 40.585 16.394 -99.200 -91.000 TRP 385 1.040 23.816 48.153 10.121 -99.200 -91.000 TRP6 385 1.020 24.435 50.065 8.935 -99.200 -91.000 HIS 388 0.900 20.514 53.180 6.431 -99.200 -91.000 PHE 410 1.000 21.346 46.516 3.765 -99.200 -91.000 HIS 413 0.900 31.062 51.431 1.100 -99.200 -91.000 TRP 420 1.040 28.639 41.973 -0.110 -99.200 -91.000 TRP6 420 1.020 27.576 41.506 -2.166 -99.200 -91.000 TYR 424 0.840 20.181 43.913 10.085 -99.200 -91.000 PHE 443 1.000 30.246 39.756 -7.300 -99.200 -91.000 TRP 452 1.040 24.535 35.719 2.828 -99.200 -91.000 TRP6 452 1.020 22.816 37.194 2.281 -99.200 -91.000 TYR 463 0.840 21.431 33.608 6.469 -99.200 -91.000 HIS 464 0.900 15.859 24.162 8.194 -99.200 -91.000 PHE 465 1.000 15.584 32.627 6.778 -99.200 -91.000 HIS 468 0.900 10.573 24.546 5.983 -99.200 -91.000 PHE 470 1.000 14.334 32.309 -1.083 -99.200 -91.000 HIS 479 0.900 28.897 46.483 -15.111 -99.200 -91.000 TYR 506 0.840 23.538 38.110 -17.175 -99.200 -91.000 HIS 510 0.900 21.082 42.616 -25.003 -99.200 -91.000 TRP 512 1.040 14.991 40.557 -17.153 -99.200 -91.000 TRP6 512 1.020 17.057 41.037 -16.164 -99.200 -91.000 TYR 516 0.840 9.728 30.779 -12.424 -99.200 -91.000 TRP 527 1.040 18.934 41.367 -20.136 -99.200 -91.000 TRP6 527 1.020 21.111 42.033 -20.676 -99.200 -91.000 TYR 533 0.840 17.293 46.130 -16.004 -99.200 -91.000 HIS 534 0.900 14.337 46.201 -6.075 -99.200 -91.000 TYR 547 0.840 7.265 39.756 -7.554 -99.200 -91.000 HIS 571 0.900 25.673 27.738 -3.122 -99.200 -91.000 PHE 572 1.000 19.605 32.584 -0.034 -99.200 -91.000 TYR 573 0.840 22.681 31.189 -8.103 -99.200 -91.000 TYR 577 0.840 26.269 29.275 -11.818 -99.200 -91.000 TYR 596 0.840 13.202 42.024 3.823 -99.200 -91.000 PHE 609 1.000 11.271 49.928 -9.146 -99.200 -91.000 HIS 620 0.900 22.755 56.932 5.949 -99.200 -91.000