============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 95 rings ring int. center anis. iso. TRP 5 1.040 63.688 14.414 92.568 -99.200 -91.000 TRP6 5 1.020 62.281 15.786 91.270 -99.200 -91.000 PHE 6 1.000 70.701 9.660 92.463 -99.200 -91.000 PHE 31 1.000 63.148 6.754 93.873 -99.200 -91.000 TRP 33 1.040 56.860 4.361 95.422 -99.200 -91.000 TRP6 33 1.020 57.228 3.831 93.156 -99.200 -91.000 HIS 40 0.900 44.535 3.865 83.151 -99.200 -91.000 TYR 41 0.840 49.396 5.319 81.048 -99.200 -91.000 HIS 42 0.900 49.169 1.877 89.075 -99.200 -91.000 TRP 49 1.040 61.845 -8.366 92.172 -99.200 -91.000 TRP6 49 1.020 63.540 -8.673 90.552 -99.200 -91.000 TRP 50 1.040 65.238 -3.258 87.019 -99.200 -91.000 TRP6 50 1.020 66.112 -5.073 85.766 -99.200 -91.000 PHE 94 1.000 73.559 20.866 91.401 -99.200 -91.000 PHE 95 1.000 65.160 18.332 87.411 -99.200 -91.000 HIS 97 0.900 66.901 18.216 81.004 -99.200 -91.000 TYR 99 0.840 64.368 13.929 77.675 -99.200 -91.000 HIS 108 0.900 57.969 22.583 81.694 -99.200 -91.000 PHE 124 1.000 73.443 19.448 85.419 -99.200 -91.000 TYR 130 0.840 74.145 14.243 69.669 -99.200 -91.000 TRP 133 1.040 67.249 21.309 73.644 -99.200 -91.000 TRP6 133 1.020 66.144 20.311 75.485 -99.200 -91.000 PHE 143 1.000 65.759 15.335 61.194 -99.200 -91.000 PHE 146 1.000 65.044 5.272 63.910 -99.200 -91.000 PHE 149 1.000 65.971 11.046 66.310 -99.200 -91.000 TRP 150 1.040 70.042 5.925 64.000 -99.200 -91.000 TRP6 150 1.020 70.681 6.702 66.152 -99.200 -91.000 TYR 158 0.840 76.719 19.111 69.315 -99.200 -91.000 PHE 185 1.000 59.801 0.522 95.645 -99.200 -91.000 TRP 201 1.040 65.150 -10.536 84.328 -99.200 -91.000 TRP6 201 1.020 65.701 -9.581 82.232 -99.200 -91.000 TRP 205 1.040 75.691 1.192 90.002 -99.200 -91.000 TRP6 205 1.020 77.952 0.688 89.531 -99.200 -91.000 PHE 215 1.000 74.637 -6.626 72.536 -99.200 -91.000 TYR 223 0.840 71.195 -6.513 67.814 -99.200 -91.000 PHE 237 1.000 68.649 -10.923 76.819 -99.200 -91.000 HIS 241 0.900 70.516 -3.744 83.974 -99.200 -91.000 HIS 243 0.900 61.464 2.807 82.616 -99.200 -91.000 PHE 244 1.000 63.119 1.533 86.970 -99.200 -91.000 PHE 253 1.000 77.310 6.932 69.398 -99.200 -91.000 HIS 254 0.900 83.891 6.306 74.059 -99.200 -91.000 TRP 263 1.040 84.106 -6.357 64.758 -99.200 -91.000 TRP6 263 1.020 82.089 -6.395 65.997 -99.200 -91.000 PHE 278 1.000 73.125 -2.696 70.739 -99.200 -91.000 TYR 287 0.840 61.345 8.803 65.718 -99.200 -91.000 TYR 290 0.840 63.125 14.376 67.222 -99.200 -91.000 PHE 293 1.000 61.197 18.517 74.216 -99.200 -91.000 HIS 295 0.900 54.300 14.809 67.500 -99.200 -91.000 TYR 297 0.840 48.553 16.613 76.268 -99.200 -91.000 HIS 299 0.900 50.336 9.913 77.823 -99.200 -91.000 HIS 306 0.900 45.819 6.374 58.669 -99.200 -91.000 PHE 309 1.000 35.298 10.585 62.189 -99.200 -91.000 PHE 310 1.000 39.400 0.147 61.997 -99.200 -91.000 TRP 312 1.040 40.409 1.476 66.838 -99.200 -91.000 TRP6 312 1.020 41.973 0.168 65.633 -99.200 -91.000 TYR 318 0.840 37.052 -10.934 69.420 -99.200 -91.000 PHE 319 1.000 42.550 -6.253 77.210 -99.200 -91.000 TRP 322 1.040 46.699 -9.899 72.766 -99.200 -91.000 TRP6 322 1.020 47.442 -8.171 74.172 -99.200 -91.000 TYR 329 0.840 45.348 -17.395 64.684 -99.200 -91.000 TRP 340 1.040 50.441 -14.940 83.750 -99.200 -91.000 TRP6 340 1.020 51.181 -17.171 84.108 -99.200 -91.000 TRP 344 1.040 62.794 -10.618 77.654 -99.200 -91.000 TRP6 344 1.020 63.622 -8.416 77.789 -99.200 -91.000 HIS 346 0.900 63.836 -11.093 69.813 -99.200 -91.000 PHE 356 1.000 45.741 -12.762 66.851 -99.200 -91.000 PHE 357 1.000 45.197 -5.472 71.871 -99.200 -91.000 TRP 365 1.040 46.421 3.332 69.674 -99.200 -91.000 TRP6 365 1.020 47.799 4.488 71.220 -99.200 -91.000 TRP 367 1.040 41.170 -0.940 75.825 -99.200 -91.000 TRP6 367 1.020 39.349 -2.397 75.424 -99.200 -91.000 TYR 371 0.840 48.450 -7.942 79.645 -99.200 -91.000 PHE 372 1.000 53.007 -5.513 74.898 -99.200 -91.000 TRP 373 1.040 52.633 1.280 82.894 -99.200 -91.000 TRP6 373 1.020 54.700 2.439 82.933 -99.200 -91.000 TRP 388 1.040 51.225 -1.345 72.430 -99.200 -91.000 TRP6 388 1.020 49.712 -2.981 71.626 -99.200 -91.000 TYR 390 0.840 56.520 0.037 63.056 -99.200 -91.000 PHE 401 1.000 44.380 -0.220 59.824 -99.200 -91.000 PHE 409 1.000 51.882 -18.293 55.609 -99.200 -91.000 TYR 412 0.840 55.154 -22.623 58.413 -99.200 -91.000 PHE 414 1.000 59.965 -13.423 63.315 -99.200 -91.000 TYR 420 0.840 58.555 -17.948 71.878 -99.200 -91.000 TRP 424 1.040 57.921 -19.263 76.485 -99.200 -91.000 TRP6 424 1.020 58.122 -18.906 78.813 -99.200 -91.000 TRP 435 1.040 49.660 -31.005 61.066 -99.200 -91.000 TRP6 435 1.020 50.615 -33.154 60.954 -99.200 -91.000 HIS 437 0.900 55.087 -22.288 64.477 -99.200 -91.000 HIS 438 0.900 49.605 -26.045 59.849 -99.200 -91.000 TRP 440 1.040 43.854 -24.038 61.993 -99.200 -91.000 TRP6 440 1.020 45.569 -22.614 62.766 -99.200 -91.000 TYR 458 0.840 46.493 -23.814 71.215 -99.200 -91.000 HIS 473 0.900 39.279 -6.123 53.035 -99.200 -91.000 TRP 480 1.040 37.992 4.588 53.992 -99.200 -91.000 TRP6 480 1.020 38.196 2.596 52.751 -99.200 -91.000