============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 79 rings ring int. center anis. iso. TRP 10 1.040 77.117 66.400 -14.916 -99.200 -91.000 TRP6 10 1.020 76.298 68.428 -13.932 -99.200 -91.000 PHE 15 1.000 67.289 60.526 -5.404 -99.200 -91.000 TYR 27 0.840 44.297 57.786 -3.039 -99.200 -91.000 TRP 43 1.040 82.485 57.599 -6.321 -99.200 -91.000 TRP6 43 1.020 80.806 56.320 -5.237 -99.200 -91.000 TRP 46 1.040 86.825 63.021 -13.588 -99.200 -91.000 TRP6 46 1.020 86.580 61.560 -15.455 -99.200 -91.000 TRP 64 1.040 76.272 52.947 0.280 -99.200 -91.000 TRP6 64 1.020 78.434 53.225 -0.696 -99.200 -91.000 PHE 77 1.000 72.289 57.340 -0.110 -99.200 -91.000 TYR 85 0.840 68.606 65.263 3.885 -99.200 -91.000 HIS 114 0.900 59.107 68.105 -1.181 -99.200 -91.000 TYR 129 0.840 42.574 92.598 8.468 -99.200 -91.000 TYR 140 0.840 34.400 74.546 3.262 -99.200 -91.000 PHE 141 1.000 42.163 75.939 -3.805 -99.200 -91.000 TRP 144 1.040 34.742 72.889 -8.409 -99.200 -91.000 TRP6 144 1.020 34.317 71.718 -6.360 -99.200 -91.000 TYR 147 0.840 40.474 71.527 -13.901 -99.200 -91.000 PHE 151 1.000 41.337 82.145 -5.695 -99.200 -91.000 HIS 163 0.900 40.554 76.338 11.775 -99.200 -91.000 TYR 166 0.840 41.642 70.025 -2.017 -99.200 -91.000 PHE 168 1.000 32.916 69.840 -0.826 -99.200 -91.000 PHE 188 1.000 28.694 56.571 -10.707 -99.200 -91.000 PHE 201 1.000 30.045 52.389 1.727 -99.200 -91.000 HIS 206 0.900 34.994 63.691 -8.078 -99.200 -91.000 PHE 209 1.000 46.237 67.735 -14.973 -99.200 -91.000 TRP 222 1.040 61.806 66.710 -15.734 -99.200 -91.000 TRP6 222 1.020 61.969 64.373 -15.184 -99.200 -91.000 TYR 226 0.840 55.003 64.657 -2.875 -99.200 -91.000 PHE 230 1.000 45.717 66.475 -2.105 -99.200 -91.000 HIS 240 0.900 51.094 81.661 5.466 -99.200 -91.000 TRP 252 1.040 23.820 69.485 -3.535 -99.200 -91.000 TRP6 252 1.020 22.077 69.727 -1.931 -99.200 -91.000 PHE 258 1.000 29.872 61.591 5.019 -99.200 -91.000 PHE 259 1.000 22.141 60.457 3.487 -99.200 -91.000 PHE 260 1.000 24.356 53.466 1.112 -99.200 -91.000 PHE 270 1.000 34.670 58.243 6.321 -99.200 -91.000 PHE 277 1.000 43.248 62.134 2.086 -99.200 -91.000 TRP 281 1.040 47.380 62.358 0.405 -99.200 -91.000 TRP6 281 1.020 49.056 62.576 -1.270 -99.200 -91.000 PHE 283 1.000 48.451 68.439 1.831 -99.200 -91.000 PHE 284 1.000 44.621 67.593 3.169 -99.200 -91.000 TRP 291 1.040 25.466 62.615 6.297 -99.200 -91.000 TRP6 291 1.020 25.369 61.028 8.084 -99.200 -91.000 PHE 293 1.000 21.983 69.408 4.365 -99.200 -91.000 TYR 312 0.840 27.228 64.631 12.690 -99.200 -91.000 TYR 334 0.840 47.008 64.680 13.041 -99.200 -91.000 TYR 352 0.840 24.595 69.047 14.973 -99.200 -91.000 HIS 361 0.900 37.227 75.078 15.744 -99.200 -91.000 PHE 363 1.000 34.674 74.917 10.119 -99.200 -91.000 TYR 367 0.840 27.202 78.862 3.526 -99.200 -91.000 PHE 369 1.000 20.097 81.032 6.477 -99.200 -91.000 TYR 370 0.840 14.069 82.770 2.272 -99.200 -91.000 PHE 373 1.000 17.265 77.244 -2.738 -99.200 -91.000 HIS 380 0.900 17.435 90.194 3.227 -99.200 -91.000 TRP 389 1.040 9.980 91.096 4.042 -99.200 -91.000 TRP6 389 1.020 12.056 92.135 3.668 -99.200 -91.000 TYR 395 0.840 15.019 77.298 6.264 -99.200 -91.000 TYR 421 0.840 27.365 81.494 -2.061 -99.200 -91.000 TRP 425 1.040 14.675 84.106 -6.645 -99.200 -91.000 TRP6 425 1.020 15.505 85.144 -4.710 -99.200 -91.000 TYR 431 0.840 8.547 94.831 -6.802 -99.200 -91.000 PHE 437 1.000 14.869 90.244 -0.759 -99.200 -91.000 TRP 449 1.040 32.133 80.933 -11.771 -99.200 -91.000 TRP6 449 1.020 33.776 81.142 -13.461 -99.200 -91.000 TYR 456 0.840 31.581 91.101 -2.436 -99.200 -91.000 PHE 463 1.000 25.536 91.748 -11.757 -99.200 -91.000 TRP 468 1.040 22.564 96.013 -11.499 -99.200 -91.000 TRP6 468 1.020 21.442 94.015 -10.895 -99.200 -91.000 TYR 470 0.840 24.307 98.003 -1.244 -99.200 -91.000 TYR 472 0.840 23.453 96.216 5.911 -99.200 -91.000 TYR 480 0.840 17.197 94.474 -0.816 -99.200 -91.000 PHE 482 1.000 13.950 94.817 -7.968 -99.200 -91.000 PHE 492 1.000 25.178 91.772 -2.230 -99.200 -91.000 TYR 504 0.840 24.757 86.099 16.602 -99.200 -91.000 PHE 514 1.000 31.612 78.095 7.587 -99.200 -91.000 TRP 516 1.040 30.955 77.461 -1.288 -99.200 -91.000 TRP6 516 1.020 32.080 75.347 -1.270 -99.200 -91.000