============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. TYR 10 0.840 21.508 0.366 29.819 -99.200 -91.000 PHE 16 1.000 15.696 0.628 34.987 -99.200 -91.000 HIS 19 0.900 9.815 3.598 39.157 -99.200 -91.000 PHE 23 1.000 6.852 6.536 40.419 -99.200 -91.000 PHE 30 1.000 16.906 5.017 29.824 -99.200 -91.000 PHE 43 1.000 21.977 5.282 22.967 -99.200 -91.000 HIS 59 0.900 30.124 14.843 14.133 -99.200 -91.000 HIS 61 0.900 21.142 15.267 14.451 -99.200 -91.000 PHE 64 1.000 14.973 9.870 12.687 -99.200 -91.000 PHE 65 1.000 15.953 14.262 11.775 -99.200 -91.000 TYR 78 0.840 5.424 9.760 14.965 -99.200 -91.000 PHE 85 1.000 -3.532 14.037 14.521 -99.200 -91.000 TYR 91 0.840 2.119 10.804 11.401 -99.200 -91.000 TYR 95 0.840 2.040 4.959 -1.871 -99.200 -91.000 PHE 104 1.000 -4.328 17.483 -0.647 -99.200 -91.000 PHE 114 1.000 3.221 32.187 6.498 -99.200 -91.000 PHE 117 1.000 -1.717 34.192 7.929 -99.200 -91.000 HIS 123 0.900 -7.232 44.512 16.770 -99.200 -91.000 PHE 128 1.000 -4.333 37.421 26.775 -99.200 -91.000 TRP 133 1.040 -1.180 40.610 30.074 -99.200 -91.000 TRP6 133 1.020 0.697 40.319 28.667 -99.200 -91.000 PHE 159 1.000 -9.306 27.777 11.558 -99.200 -91.000 HIS 171 0.900 -16.979 25.165 21.614 -99.200 -91.000 PHE 172 1.000 -9.948 24.857 16.627 -99.200 -91.000 PHE 189 1.000 7.695 3.833 26.996 -99.200 -91.000 TRP 192 1.040 4.778 4.462 20.478 -99.200 -91.000 TRP6 192 1.020 6.993 3.963 21.118 -99.200 -91.000 TYR 234 0.840 -6.905 12.961 -1.466 -99.200 -91.000 HIS 243 0.900 -13.177 11.016 9.653 -99.200 -91.000 PHE 254 1.000 -2.355 17.065 19.146 -99.200 -91.000 HIS 258 0.900 1.473 21.383 25.382 -99.200 -91.000 TRP 266 1.040 10.876 26.177 27.720 -99.200 -91.000 TRP6 266 1.020 11.663 26.120 29.971 -99.200 -91.000 HIS 270 0.900 15.333 30.411 28.266 -99.200 -91.000 HIS 273 0.900 16.927 34.586 35.861 -99.200 -91.000 TRP 279 1.040 21.725 36.849 26.353 -99.200 -91.000 TRP6 279 1.020 23.447 37.232 24.771 -99.200 -91.000 HIS 284 0.900 13.144 46.345 24.901 -99.200 -91.000 PHE 290 1.000 12.068 46.334 13.164 -99.200 -91.000 TYR 296 0.840 6.862 37.454 5.182 -99.200 -91.000 PHE 305 1.000 19.653 38.901 20.492 -99.200 -91.000 TYR 336 0.840 27.607 1.279 15.769 -99.200 -91.000 HIS 352 0.900 18.123 20.539 19.877 -99.200 -91.000 HIS 353 0.900 20.201 19.424 26.539 -99.200 -91.000 PHE 358 1.000 23.413 22.385 19.528 -99.200 -91.000 TRP 364 1.040 17.806 31.061 25.934 -99.200 -91.000 TRP6 364 1.020 17.957 33.443 25.945 -99.200 -91.000 PHE 376 1.000 17.165 24.125 16.024 -99.200 -91.000 PHE 379 1.000 10.912 25.029 14.333 -99.200 -91.000 HIS 384 0.900 8.497 12.208 7.056 -99.200 -91.000 PHE 391 1.000 0.656 30.598 11.826 -99.200 -91.000 PHE 404 1.000 10.115 40.495 26.412 -99.200 -91.000 TYR 407 0.840 1.899 45.236 28.850 -99.200 -91.000 PHE 409 1.000 6.192 40.718 29.985 -99.200 -91.000 TYR 421 0.840 12.138 16.811 31.123 -99.200 -91.000 HIS 422 0.900 5.309 13.541 35.672 -99.200 -91.000 TYR 437 0.840 0.151 43.265 33.844 -99.200 -91.000