============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. PHE 6 1.000 15.045 7.467 20.596 -99.200 -91.000 TYR 25 0.840 10.996 8.790 35.763 -99.200 -91.000 TRP 28 1.040 8.869 11.242 32.132 -99.200 -91.000 TRP6 28 1.020 7.120 12.487 31.136 -99.200 -91.000 HIS 37 0.900 24.322 24.100 31.725 -99.200 -91.000 HIS 39 0.900 28.790 21.722 34.262 -99.200 -91.000 PHE 44 1.000 29.795 11.456 39.648 -99.200 -91.000 PHE 48 1.000 32.452 5.835 36.831 -99.200 -91.000 PHE 49 1.000 31.712 10.005 44.230 -99.200 -91.000 TYR 56 0.840 41.620 5.474 41.640 -99.200 -91.000 TYR 70 0.840 33.293 13.312 53.505 -99.200 -91.000 TYR 71 0.840 34.062 12.004 48.409 -99.200 -91.000 PHE 73 1.000 24.474 20.680 46.672 -99.200 -91.000 PHE 83 1.000 27.053 21.970 41.896 -99.200 -91.000 PHE 94 1.000 37.518 14.639 38.249 -99.200 -91.000 HIS 95 0.900 45.201 7.604 41.599 -99.200 -91.000 TYR 97 0.840 46.451 11.474 32.592 -99.200 -91.000 HIS 106 0.900 30.573 2.719 33.018 -99.200 -91.000 PHE 109 1.000 25.341 1.574 27.890 -99.200 -91.000 TYR 112 0.840 22.107 3.465 23.134 -99.200 -91.000 PHE 120 1.000 28.059 14.025 28.412 -99.200 -91.000 TYR 122 0.840 37.062 18.375 29.286 -99.200 -91.000 PHE 126 1.000 35.703 20.036 39.165 -99.200 -91.000 PHE 129 1.000 40.934 20.834 42.076 -99.200 -91.000 TYR 131 0.840 44.219 12.443 42.869 -99.200 -91.000 HIS 139 0.900 40.306 17.588 24.386 -99.200 -91.000 HIS 155 0.900 29.511 7.248 14.745 -99.200 -91.000 HIS 158 0.900 24.646 11.627 15.519 -99.200 -91.000 HIS 168 0.900 39.130 24.732 39.501 -99.200 -91.000 PHE 179 1.000 42.952 21.706 26.690 -99.200 -91.000 HIS 183 0.900 43.678 20.167 22.428 -99.200 -91.000 PHE 187 1.000 37.250 21.390 24.218 -99.200 -91.000 PHE 190 1.000 36.016 29.404 27.033 -99.200 -91.000 HIS 192 0.900 32.875 31.763 34.748 -99.200 -91.000 HIS 195 0.900 32.953 30.405 43.894 -99.200 -91.000 TYR 202 0.840 37.636 37.110 33.966 -99.200 -91.000 PHE 206 1.000 34.181 34.518 28.479 -99.200 -91.000 TYR 208 0.840 42.257 34.390 21.042 -99.200 -91.000 HIS 219 0.900 27.324 27.178 33.974 -99.200 -91.000 TYR 233 0.840 20.519 44.250 31.911 -99.200 -91.000 HIS 246 0.900 21.923 26.697 35.815 -99.200 -91.000 HIS 284 0.900 12.955 26.153 37.332 -99.200 -91.000 TYR 290 0.840 6.702 26.358 26.580 -99.200 -91.000 PHE 305 1.000 22.425 18.687 40.860 -99.200 -91.000 TYR 313 0.840 12.630 15.973 29.033 -99.200 -91.000 TYR 317 0.840 2.709 14.631 33.606 -99.200 -91.000 HIS 319 0.900 6.755 18.997 41.654 -99.200 -91.000 PHE 322 1.000 6.993 23.425 31.126 -99.200 -91.000 PHE 327 1.000 8.250 17.634 28.898 -99.200 -91.000 TRP 331 1.040 12.036 26.453 20.269 -99.200 -91.000 TRP6 331 1.020 10.727 26.897 22.181 -99.200 -91.000 PHE 337 1.000 26.877 26.743 21.148 -99.200 -91.000 TYR 349 0.840 16.046 10.266 16.524 -99.200 -91.000 PHE 350 1.000 13.480 16.499 17.388 -99.200 -91.000