============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 3 0.900 -8.608 34.713 59.003 -99.200 -91.000 PHE 4 1.000 -9.772 38.544 52.436 -99.200 -91.000 TYR 18 0.840 -9.928 29.085 37.335 -99.200 -91.000 PHE 33 1.000 3.245 48.209 39.259 -99.200 -91.000 HIS 37 0.900 1.540 44.610 36.128 -99.200 -91.000 HIS 42 0.900 1.543 40.120 33.987 -99.200 -91.000 HIS 43 0.900 5.161 43.756 29.734 -99.200 -91.000 HIS 51 0.900 2.262 20.479 24.358 -99.200 -91.000 TYR 53 0.840 10.145 23.395 29.014 -99.200 -91.000 TYR 59 0.840 11.160 22.430 33.790 -99.200 -91.000 TRP 70 1.040 -2.166 27.261 29.289 -99.200 -91.000 TRP6 70 1.020 -2.668 29.134 30.656 -99.200 -91.000 TYR 71 0.840 -6.301 22.596 23.807 -99.200 -91.000 HIS 78 0.900 -15.332 37.893 27.472 -99.200 -91.000 HIS 79 0.900 -11.255 38.573 28.189 -99.200 -91.000 PHE 82 1.000 -2.830 26.375 22.196 -99.200 -91.000 PHE 90 1.000 15.878 27.348 13.064 -99.200 -91.000 PHE 98 1.000 15.487 24.846 23.309 -99.200 -91.000 HIS 108 0.900 8.087 12.744 29.081 -99.200 -91.000 TRP 124 1.040 7.040 25.831 8.702 -99.200 -91.000 TRP6 124 1.020 8.330 24.042 9.548 -99.200 -91.000 TYR 133 0.840 21.600 26.290 11.750 -99.200 -91.000 PHE 137 1.000 5.519 22.232 13.315 -99.200 -91.000 PHE 145 1.000 -3.473 34.929 21.262 -99.200 -91.000 TYR 153 0.840 -6.255 30.961 34.950 -99.200 -91.000 HIS 167 0.900 -3.118 50.573 40.462 -99.200 -91.000 PHE 173 1.000 5.570 39.150 52.646 -99.200 -91.000 TYR 189 0.840 -5.880 44.019 53.697 -99.200 -91.000 TRP 200 1.040 9.106 44.657 42.430 -99.200 -91.000 TRP6 200 1.020 8.106 44.593 40.287 -99.200 -91.000 TYR 217 0.840 19.954 38.092 33.786 -99.200 -91.000 PHE 223 1.000 4.732 42.581 18.986 -99.200 -91.000 PHE 224 1.000 11.853 43.597 14.369 -99.200 -91.000 TYR 231 0.840 8.658 35.665 7.458 -99.200 -91.000 PHE 237 1.000 7.427 31.821 10.182 -99.200 -91.000 PHE 240 1.000 10.853 32.124 15.504 -99.200 -91.000 TYR 248 0.840 18.791 35.541 18.403 -99.200 -91.000 TYR 249 0.840 11.687 35.079 22.969 -99.200 -91.000 PHE 251 1.000 5.597 34.597 20.684 -99.200 -91.000 PHE 254 1.000 -0.433 34.882 16.659 -99.200 -91.000 TYR 263 0.840 20.634 37.449 21.953 -99.200 -91.000 HIS 264 0.900 15.123 32.315 26.811 -99.200 -91.000 PHE 266 1.000 22.684 41.251 26.142 -99.200 -91.000 PHE 279 1.000 12.712 47.522 21.117 -99.200 -91.000 TYR 282 0.840 19.978 49.543 28.075 -99.200 -91.000 PHE 292 1.000 16.692 34.355 14.457 -99.200 -91.000 TYR 296 0.840 19.927 31.993 11.574 -99.200 -91.000 TYR 310 0.840 13.732 36.061 29.875 -99.200 -91.000 HIS 317 0.900 16.244 23.209 36.010 -99.200 -91.000 PHE 318 1.000 9.650 26.998 35.975 -99.200 -91.000 HIS 323 0.900 10.007 30.519 54.887 -99.200 -91.000 HIS 326 0.900 7.670 30.764 59.018 -99.200 -91.000 PHE 335 1.000 7.615 30.436 38.448 -99.200 -91.000 HIS 338 0.900 12.200 27.606 31.981 -99.200 -91.000 PHE 340 1.000 1.277 33.426 30.922 -99.200 -91.000 PHE 342 1.000 6.336 24.614 32.249 -99.200 -91.000 HIS 361 0.900 0.236 18.964 39.639 -99.200 -91.000 PHE 366 1.000 9.628 22.789 38.834 -99.200 -91.000