============================================================================= 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 13 1.000 -9.341 23.712 25.562 -99.200 -91.000 HIS 14 0.900 -14.548 26.685 31.377 -99.200 -91.000 PHE 17 1.000 -11.715 21.798 30.521 -99.200 -91.000 TYR 23 0.840 -7.462 26.682 29.428 -99.200 -91.000 PHE 29 1.000 -5.588 16.617 12.009 -99.200 -91.000 HIS 45 0.900 1.634 30.808 37.779 -99.200 -91.000 TRP 69 1.040 -16.233 19.566 22.423 -99.200 -91.000 TRP6 69 1.020 -14.329 19.389 21.000 -99.200 -91.000 TYR 78 0.840 8.822 20.207 29.807 -99.200 -91.000 PHE 99 1.000 3.576 12.098 14.072 -99.200 -91.000 HIS 104 0.900 10.783 22.462 27.352 -99.200 -91.000 PHE 105 1.000 10.851 29.637 24.345 -99.200 -91.000 TYR 109 0.840 17.071 31.373 29.188 -99.200 -91.000 PHE 111 1.000 10.237 36.015 18.970 -99.200 -91.000 TRP 112 1.040 10.287 39.452 22.397 -99.200 -91.000 TRP6 112 1.020 10.924 40.581 20.383 -99.200 -91.000 PHE 120 1.000 19.548 17.825 21.320 -99.200 -91.000 TYR 128 0.840 25.462 11.455 22.604 -99.200 -91.000 TYR 132 0.840 25.958 24.390 28.500 -99.200 -91.000 PHE 139 1.000 28.895 18.539 33.908 -99.200 -91.000 TYR 147 0.840 28.569 9.089 29.605 -99.200 -91.000 TYR 156 0.840 24.355 14.961 39.342 -99.200 -91.000 PHE 165 1.000 15.046 10.910 37.828 -99.200 -91.000 TYR 188 0.840 16.123 23.102 24.225 -99.200 -91.000 TYR 193 0.840 4.613 8.404 19.738 -99.200 -91.000 TRP 201 1.040 -2.226 12.849 23.756 -99.200 -91.000 TRP6 201 1.020 -1.978 13.607 21.512 -99.200 -91.000 PHE 209 1.000 18.075 14.642 17.317 -99.200 -91.000 TRP 215 1.040 22.043 29.560 10.374 -99.200 -91.000 TRP6 215 1.020 19.915 30.423 9.724 -99.200 -91.000 PHE 218 1.000 10.508 31.259 18.350 -99.200 -91.000 HIS 234 0.900 8.539 16.086 -2.530 -99.200 -91.000 TYR 243 0.840 7.258 32.230 14.715 -99.200 -91.000 TYR 244 0.840 14.420 30.200 10.180 -99.200 -91.000 TYR 257 0.840 11.045 18.597 4.280 -99.200 -91.000 TRP 265 1.040 9.874 15.176 12.614 -99.200 -91.000 TRP6 265 1.020 7.821 15.954 11.699 -99.200 -91.000 PHE 311 1.000 -3.125 31.136 2.316 -99.200 -91.000 TYR 318 0.840 -3.317 45.443 2.760 -99.200 -91.000 PHE 325 1.000 7.253 26.621 -8.254 -99.200 -91.000 TRP 331 1.040 9.243 27.923 1.018 -99.200 -91.000 TRP6 331 1.020 6.932 27.235 1.064 -99.200 -91.000 TYR 345 0.840 3.659 41.074 13.983 -99.200 -91.000 TYR 353 0.840 -15.384 22.238 2.172 -99.200 -91.000 PHE 365 1.000 -7.161 33.904 5.822 -99.200 -91.000 TYR 389 0.840 5.020 30.482 -10.322 -99.200 -91.000 TYR 396 0.840 -2.442 25.778 -9.030 -99.200 -91.000 PHE 398 1.000 -5.043 30.538 -2.413 -99.200 -91.000 TRP 400 1.040 -8.775 35.549 -0.685 -99.200 -91.000 TRP6 400 1.020 -8.585 33.527 0.544 -99.200 -91.000 TYR 402 0.840 -19.406 32.148 -1.922 -99.200 -91.000 TYR 410 0.840 -8.986 39.751 21.538 -99.200 -91.000 TYR 411 0.840 -11.660 35.410 14.920 -99.200 -91.000 TYR 413 0.840 -1.983 33.703 17.932 -99.200 -91.000 TYR 428 0.840 -14.634 32.314 18.042 -99.200 -91.000 TYR 438 0.840 -16.388 23.260 17.887 -99.200 -91.000 TYR 445 0.840 -22.861 31.923 9.432 -99.200 -91.000