============================================================================= 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. PHE 3 1.000 38.692 35.548 27.609 -99.200 -91.000 TYR 18 0.840 33.665 46.920 12.536 -99.200 -91.000 TYR 19 0.840 41.907 46.662 9.576 -99.200 -91.000 PHE 42 1.000 44.231 33.021 7.405 -99.200 -91.000 HIS 49 0.900 44.213 44.463 -6.125 -99.200 -91.000 PHE 51 1.000 41.643 49.166 -5.559 -99.200 -91.000 HIS 53 0.900 47.574 50.232 2.508 -99.200 -91.000 TYR 55 0.840 53.088 41.198 -2.164 -99.200 -91.000 TYR 56 0.840 51.445 33.582 3.098 -99.200 -91.000 TYR 64 0.840 52.776 27.984 1.158 -99.200 -91.000 TYR 72 0.840 36.362 31.539 -9.210 -99.200 -91.000 TYR 75 0.840 31.998 35.549 -1.607 -99.200 -91.000 TRP 80 1.040 38.929 35.061 -2.461 -99.200 -91.000 TRP6 80 1.020 39.976 32.966 -2.110 -99.200 -91.000 HIS 93 0.900 47.733 43.173 19.539 -99.200 -91.000 PHE 112 1.000 37.856 39.088 -1.292 -99.200 -91.000 PHE 113 1.000 42.594 41.540 -1.882 -99.200 -91.000 TRP 119 1.040 39.364 44.769 4.570 -99.200 -91.000 TRP6 119 1.020 38.961 43.307 2.747 -99.200 -91.000 TYR 127 0.840 29.357 26.424 12.382 -99.200 -91.000 PHE 140 1.000 42.662 30.691 12.813 -99.200 -91.000 PHE 141 1.000 36.903 29.874 16.876 -99.200 -91.000 HIS 149 0.900 43.947 21.482 25.950 -99.200 -91.000 PHE 154 1.000 33.461 33.687 16.270 -99.200 -91.000 HIS 173 0.900 30.881 38.329 32.127 -99.200 -91.000 TYR 176 0.840 27.674 41.018 28.634 -99.200 -91.000 TRP 181 1.040 17.839 38.732 26.742 -99.200 -91.000 TRP6 181 1.020 15.977 37.576 27.636 -99.200 -91.000 TYR 182 0.840 23.762 32.944 25.011 -99.200 -91.000 TRP 189 1.040 23.702 26.751 6.538 -99.200 -91.000 TRP6 189 1.020 22.970 27.007 4.301 -99.200 -91.000 TYR 190 0.840 26.001 31.082 4.210 -99.200 -91.000 TYR 191 0.840 28.932 31.366 12.991 -99.200 -91.000 TYR 212 0.840 9.085 38.754 9.351 -99.200 -91.000 TYR 214 0.840 12.095 32.008 -0.166 -99.200 -91.000 PHE 233 1.000 14.235 47.332 0.314 -99.200 -91.000 PHE 249 1.000 14.030 61.417 4.620 -99.200 -91.000 PHE 253 1.000 17.690 58.147 2.736 -99.200 -91.000 TRP 254 1.040 12.542 55.930 1.566 -99.200 -91.000 TRP6 254 1.020 13.094 56.096 3.869 -99.200 -91.000 TRP 262 1.040 19.561 65.926 7.798 -99.200 -91.000 TRP6 262 1.020 19.404 63.698 7.006 -99.200 -91.000 TRP 269 1.040 20.987 61.051 14.796 -99.200 -91.000 TRP6 269 1.020 21.650 59.669 12.988 -99.200 -91.000 PHE 272 1.000 15.470 59.275 9.417 -99.200 -91.000 TYR 278 0.840 9.491 41.014 19.092 -99.200 -91.000 PHE 288 1.000 17.053 36.992 21.805 -99.200 -91.000 TYR 297 0.840 16.952 52.732 10.460 -99.200 -91.000 TYR 307 0.840 24.135 60.401 8.528 -99.200 -91.000 PHE 309 1.000 16.480 52.453 4.522 -99.200 -91.000 PHE 328 1.000 21.814 44.931 19.192 -99.200 -91.000 TYR 329 0.840 30.606 40.694 24.082 -99.200 -91.000 PHE 332 1.000 29.063 35.453 15.699 -99.200 -91.000 PHE 341 1.000 22.122 38.751 18.286 -99.200 -91.000 HIS 347 0.900 23.728 55.605 23.905 -99.200 -91.000 PHE 350 1.000 15.839 63.580 22.908 -99.200 -91.000 PHE 359 1.000 9.322 40.870 24.248 -99.200 -91.000