============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 93 rings ring int. center anis. iso. PHE 5 1.000 50.139 17.004 61.625 -99.200 -91.000 PHE 9 1.000 51.701 13.225 63.603 -99.200 -91.000 TRP 11 1.040 51.000 11.427 58.884 -99.200 -91.000 TRP6 11 1.020 49.239 12.884 59.543 -99.200 -91.000 TYR 18 0.840 32.608 -9.776 68.189 -99.200 -91.000 TRP 34 1.040 31.609 -6.728 72.740 -99.200 -91.000 TRP6 34 1.020 29.691 -5.626 71.864 -99.200 -91.000 HIS 35 0.900 30.030 -16.344 69.394 -99.200 -91.000 PHE 37 1.000 25.709 -6.799 74.791 -99.200 -91.000 HIS 39 0.900 25.703 -15.344 67.720 -99.200 -91.000 HIS 56 0.900 42.043 -8.212 59.058 -99.200 -91.000 TYR 57 0.840 40.926 -16.719 61.897 -99.200 -91.000 TRP 60 1.040 45.610 -13.097 57.034 -99.200 -91.000 TRP6 60 1.020 47.893 -12.876 56.481 -99.200 -91.000 TYR 75 0.840 46.166 -2.939 61.047 -99.200 -91.000 PHE 77 1.000 47.799 -5.882 64.966 -99.200 -91.000 TRP 81 1.040 42.567 -12.969 77.602 -99.200 -91.000 TRP6 81 1.020 42.192 -11.451 79.377 -99.200 -91.000 PHE 99 1.000 44.120 -13.625 62.379 -99.200 -91.000 TYR 100 0.840 45.564 -11.854 66.670 -99.200 -91.000 PHE 115 1.000 51.830 2.843 67.890 -99.200 -91.000 TYR 119 0.840 39.424 -6.219 77.318 -99.200 -91.000 HIS 120 0.900 39.263 -1.596 70.417 -99.200 -91.000 TRP 121 1.040 36.219 -2.064 74.344 -99.200 -91.000 TRP6 121 1.020 34.707 -0.688 73.155 -99.200 -91.000 PHE 125 1.000 29.999 -16.952 78.347 -99.200 -91.000 TRP 133 1.040 37.107 -6.213 82.152 -99.200 -91.000 TRP6 133 1.020 39.456 -6.052 82.385 -99.200 -91.000 TRP 141 1.040 41.969 -14.444 86.198 -99.200 -91.000 TRP6 141 1.020 39.706 -13.777 86.379 -99.200 -91.000 PHE 142 1.000 45.195 -6.659 80.550 -99.200 -91.000 TYR 145 0.840 45.444 -11.194 76.323 -99.200 -91.000 PHE 150 1.000 53.447 -7.093 77.445 -99.200 -91.000 PHE 153 1.000 51.866 -12.309 69.111 -99.200 -91.000 TRP 160 1.040 53.756 -4.244 72.761 -99.200 -91.000 TRP6 160 1.020 52.538 -6.261 72.501 -99.200 -91.000 TRP 167 1.040 33.627 6.747 81.441 -99.200 -91.000 TRP6 167 1.020 31.879 6.737 79.820 -99.200 -91.000 HIS 174 0.900 31.416 -4.391 83.233 -99.200 -91.000 TYR 176 0.840 25.916 4.827 80.721 -99.200 -91.000 HIS 179 0.900 29.604 -0.743 73.927 -99.200 -91.000 TYR 187 0.840 27.008 0.096 95.390 -99.200 -91.000 PHE 190 1.000 31.927 4.682 89.613 -99.200 -91.000 HIS 194 0.900 40.692 0.103 92.695 -99.200 -91.000 HIS 200 0.900 47.869 0.982 82.450 -99.200 -91.000 PHE 207 1.000 56.267 -3.052 76.997 -99.200 -91.000 PHE 220 1.000 43.364 6.899 79.660 -99.200 -91.000 TYR 224 0.840 35.607 21.742 73.645 -99.200 -91.000 PHE 225 1.000 32.073 15.699 78.122 -99.200 -91.000 PHE 240 1.000 30.182 13.803 87.245 -99.200 -91.000 HIS 242 0.900 38.835 17.128 81.429 -99.200 -91.000 PHE 244 1.000 31.534 8.927 85.085 -99.200 -91.000 TYR 247 0.840 42.852 14.182 80.058 -99.200 -91.000 PHE 250 1.000 39.805 4.800 83.444 -99.200 -91.000 TYR 255 0.840 50.950 10.676 83.923 -99.200 -91.000 TYR 259 0.840 39.640 5.816 91.106 -99.200 -91.000 PHE 266 1.000 27.950 9.574 90.466 -99.200 -91.000 TYR 270 0.840 27.835 4.576 93.565 -99.200 -91.000 TYR 275 0.840 39.873 4.762 96.420 -99.200 -91.000 PHE 288 1.000 51.632 4.698 73.828 -99.200 -91.000 TYR 293 0.840 37.210 15.464 69.943 -99.200 -91.000 TYR 294 0.840 35.676 8.364 67.342 -99.200 -91.000 HIS 297 0.900 29.263 14.572 73.501 -99.200 -91.000 PHE 301 1.000 22.363 21.062 89.219 -99.200 -91.000 PHE 311 1.000 26.339 14.157 77.225 -99.200 -91.000 TRP 323 1.040 28.064 9.901 68.167 -99.200 -91.000 TRP6 323 1.020 29.811 8.353 67.733 -99.200 -91.000 TYR 331 0.840 44.027 24.414 70.540 -99.200 -91.000 TRP 332 1.040 39.282 22.339 76.208 -99.200 -91.000 TRP6 332 1.020 38.705 20.405 77.433 -99.200 -91.000 TYR 341 0.840 46.273 14.127 84.772 -99.200 -91.000 TYR 347 0.840 51.991 7.739 69.550 -99.200 -91.000 PHE 355 1.000 30.054 12.308 57.722 -99.200 -91.000 HIS 366 0.900 32.807 9.855 43.805 -99.200 -91.000 TYR 373 0.840 35.003 13.733 62.187 -99.200 -91.000 HIS 377 0.900 37.550 16.355 64.059 -99.200 -91.000 TRP 382 1.040 50.402 22.061 61.720 -99.200 -91.000 TRP6 382 1.020 50.035 24.410 61.791 -99.200 -91.000 TYR 394 0.840 44.416 11.861 62.839 -99.200 -91.000 PHE 395 1.000 47.983 4.883 65.170 -99.200 -91.000 TRP 397 1.040 36.812 3.246 64.273 -99.200 -91.000 TRP6 397 1.020 37.943 1.397 65.226 -99.200 -91.000 PHE 403 1.000 29.178 -6.200 65.864 -99.200 -91.000 TRP 405 1.040 32.278 -1.607 69.330 -99.200 -91.000 TRP6 405 1.020 33.487 -3.593 69.809 -99.200 -91.000 TYR 409 0.840 28.340 -6.266 60.557 -99.200 -91.000 PHE 413 1.000 32.428 5.397 63.194 -99.200 -91.000 TYR 417 0.840 30.392 0.494 50.652 -99.200 -91.000 TYR 420 0.840 29.770 -5.113 55.993 -99.200 -91.000 TYR 432 0.840 41.641 6.084 45.825 -99.200 -91.000 TRP 433 1.040 42.170 14.533 51.972 -99.200 -91.000 TRP6 433 1.020 42.216 14.257 54.319 -99.200 -91.000 TYR 434 0.840 45.234 8.998 57.057 -99.200 -91.000