============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. PHE 10 1.000 9.889 12.506 39.255 -99.200 -91.000 PHE 39 1.000 11.738 17.194 26.182 -99.200 -91.000 PHE 41 1.000 15.024 13.444 31.065 -99.200 -91.000 TYR 50 0.840 15.383 13.702 25.210 -99.200 -91.000 PHE 66 1.000 25.066 20.993 16.639 -99.200 -91.000 PHE 76 1.000 23.791 2.689 30.534 -99.200 -91.000 PHE 80 1.000 24.879 -5.372 23.891 -99.200 -91.000 PHE 86 1.000 23.074 1.713 15.762 -99.200 -91.000 TRP 89 1.040 33.068 7.786 21.349 -99.200 -91.000 TRP6 89 1.020 31.497 9.447 21.996 -99.200 -91.000 HIS 91 0.900 36.415 10.715 18.833 -99.200 -91.000 TRP 95 1.040 32.265 5.221 11.812 -99.200 -91.000 TRP6 95 1.020 32.610 6.835 10.109 -99.200 -91.000 HIS 99 0.900 31.572 4.399 5.837 -99.200 -91.000 PHE 106 1.000 25.527 -3.506 4.317 -99.200 -91.000 TYR 114 0.840 24.182 -9.026 0.513 -99.200 -91.000 HIS 115 0.900 15.734 -10.719 -5.163 -99.200 -91.000 TRP 129 1.040 2.817 -16.498 8.214 -99.200 -91.000 TRP6 129 1.020 2.868 -14.191 7.638 -99.200 -91.000 HIS 137 0.900 -3.336 -16.704 17.005 -99.200 -91.000 PHE 157 1.000 27.245 -12.047 9.871 -99.200 -91.000 TYR 159 0.840 24.997 -19.911 12.312 -99.200 -91.000 PHE 161 1.000 21.346 -16.525 13.488 -99.200 -91.000 PHE 164 1.000 10.305 -18.246 9.198 -99.200 -91.000 TYR 165 0.840 13.402 -25.883 9.495 -99.200 -91.000 HIS 170 0.900 19.261 -19.178 17.682 -99.200 -91.000 PHE 172 1.000 22.077 -12.971 18.460 -99.200 -91.000 TYR 197 0.840 19.723 -1.238 40.444 -99.200 -91.000 PHE 204 1.000 24.463 -5.668 29.846 -99.200 -91.000 HIS 235 0.900 33.448 -7.728 1.003 -99.200 -91.000 TYR 255 0.840 33.909 -5.272 20.777 -99.200 -91.000 PHE 260 1.000 27.278 -4.562 9.911 -99.200 -91.000 HIS 265 0.900 17.369 -9.510 14.632 -99.200 -91.000 PHE 274 1.000 5.767 0.017 15.077 -99.200 -91.000 TYR 277 0.840 -1.388 -0.864 14.249 -99.200 -91.000 PHE 278 1.000 0.827 2.737 11.352 -99.200 -91.000 HIS 284 0.900 -11.080 2.592 1.621 -99.200 -91.000 TYR 304 0.840 18.214 -5.768 -7.312 -99.200 -91.000 TYR 312 0.840 0.209 2.499 -2.152 -99.200 -91.000 TRP 324 1.040 4.185 4.309 15.773 -99.200 -91.000 TRP6 324 1.020 4.784 5.425 17.781 -99.200 -91.000 PHE 330 1.000 19.605 11.343 14.335 -99.200 -91.000 TYR 333 0.840 30.700 15.252 19.747 -99.200 -91.000 TYR 344 0.840 16.255 27.379 22.391 -99.200 -91.000 HIS 360 0.900 10.324 10.555 10.921 -99.200 -91.000 TRP 366 1.040 6.159 15.409 8.053 -99.200 -91.000 TRP6 366 1.020 6.867 13.939 6.327 -99.200 -91.000 PHE 373 1.000 0.525 3.482 6.806 -99.200 -91.000 PHE 378 1.000 7.260 9.119 3.123 -99.200 -91.000 HIS 387 0.900 19.391 17.485 7.169 -99.200 -91.000 PHE 389 1.000 11.106 9.224 5.903 -99.200 -91.000 PHE 392 1.000 16.358 3.634 6.777 -99.200 -91.000 PHE 404 1.000 20.509 -7.282 4.190 -99.200 -91.000 HIS 407 0.900 15.963 -6.012 -2.919 -99.200 -91.000 HIS 419 0.900 2.376 -16.248 -2.757 -99.200 -91.000 PHE 420 1.000 -0.123 -16.135 3.049 -99.200 -91.000 PHE 422 1.000 -1.492 -10.642 5.451 -99.200 -91.000 HIS 425 0.900 -7.068 -12.926 14.698 -99.200 -91.000 TYR 428 0.840 -1.986 -5.144 18.344 -99.200 -91.000 PHE 443 1.000 -0.266 -6.609 13.798 -99.200 -91.000