============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 76 rings ring int. center anis. iso. TRP 17 1.040 74.319 58.270 13.704 -99.200 -91.000 TRP6 17 1.020 72.926 58.815 15.537 -99.200 -91.000 TYR 20 0.840 68.858 45.787 14.752 -99.200 -91.000 PHE 24 1.000 68.895 48.375 23.980 -99.200 -91.000 PHE 31 1.000 67.314 44.539 19.291 -99.200 -91.000 HIS 39 0.900 73.607 38.116 15.364 -99.200 -91.000 PHE 43 1.000 73.491 40.097 20.875 -99.200 -91.000 TYR 51 0.840 79.009 51.128 15.298 -99.200 -91.000 HIS 59 0.900 78.859 29.388 34.046 -99.200 -91.000 TYR 61 0.840 76.343 38.385 32.801 -99.200 -91.000 TRP 66 1.040 84.578 41.716 40.680 -99.200 -91.000 TRP6 66 1.020 84.275 43.313 42.399 -99.200 -91.000 PHE 74 1.000 84.551 51.393 37.771 -99.200 -91.000 HIS 75 0.900 84.188 56.708 37.684 -99.200 -91.000 TYR 77 0.840 72.465 54.858 34.956 -99.200 -91.000 PHE 80 1.000 72.118 59.895 30.242 -99.200 -91.000 PHE 86 1.000 67.392 62.566 39.020 -99.200 -91.000 HIS 92 0.900 86.324 68.300 44.302 -99.200 -91.000 TYR 93 0.840 80.202 63.075 39.779 -99.200 -91.000 HIS 108 0.900 75.394 44.675 60.646 -99.200 -91.000 TYR 119 0.840 57.760 47.749 62.857 -99.200 -91.000 HIS 123 0.900 52.951 51.144 64.161 -99.200 -91.000 TRP 137 1.040 36.659 45.357 53.274 -99.200 -91.000 TRP6 137 1.020 38.653 44.099 53.072 -99.200 -91.000 HIS 138 0.900 39.596 52.952 54.247 -99.200 -91.000 PHE 145 1.000 48.869 49.064 50.715 -99.200 -91.000 TYR 147 0.840 57.387 54.272 43.641 -99.200 -91.000 PHE 149 1.000 50.570 53.463 53.030 -99.200 -91.000 TYR 155 0.840 61.194 63.246 52.839 -99.200 -91.000 TYR 159 0.840 66.328 62.772 51.772 -99.200 -91.000 HIS 168 0.900 46.932 63.602 66.982 -99.200 -91.000 HIS 177 0.900 57.682 67.461 53.881 -99.200 -91.000 PHE 182 1.000 54.044 58.003 46.167 -99.200 -91.000 HIS 183 0.900 50.290 61.621 46.155 -99.200 -91.000 PHE 185 1.000 60.432 59.601 43.345 -99.200 -91.000 HIS 207 0.900 53.954 66.911 34.610 -99.200 -91.000 TRP 216 1.040 65.916 70.441 41.847 -99.200 -91.000 TRP6 216 1.020 66.040 71.556 39.766 -99.200 -91.000 HIS 229 0.900 66.521 59.106 64.876 -99.200 -91.000 TRP 233 1.040 73.011 58.345 52.257 -99.200 -91.000 TRP6 233 1.020 71.155 59.651 51.596 -99.200 -91.000 TYR 237 0.840 75.316 63.683 48.910 -99.200 -91.000 HIS 240 0.900 81.925 65.097 49.539 -99.200 -91.000 TRP 260 1.040 64.433 58.203 40.068 -99.200 -91.000 TRP6 260 1.020 66.171 56.977 39.030 -99.200 -91.000 PHE 271 1.000 52.551 46.323 41.275 -99.200 -91.000 TRP 272 1.040 56.771 44.432 39.780 -99.200 -91.000 TRP6 272 1.020 55.170 43.975 38.093 -99.200 -91.000 PHE 276 1.000 55.505 38.201 40.661 -99.200 -91.000 TRP 296 1.040 49.948 33.236 67.072 -99.200 -91.000 TRP6 296 1.020 48.377 33.320 68.840 -99.200 -91.000 PHE 324 1.000 69.529 48.166 29.590 -99.200 -91.000 PHE 343 1.000 83.766 36.269 20.895 -99.200 -91.000 PHE 354 1.000 68.093 43.302 30.227 -99.200 -91.000 PHE 356 1.000 63.716 40.940 32.683 -99.200 -91.000 TYR 366 0.840 66.924 30.870 38.091 -99.200 -91.000 PHE 372 1.000 56.143 34.389 43.465 -99.200 -91.000 TYR 374 0.840 55.862 28.766 48.201 -99.200 -91.000 PHE 377 1.000 66.126 32.023 43.806 -99.200 -91.000 PHE 388 1.000 69.272 28.217 41.614 -99.200 -91.000 TYR 389 0.840 75.070 22.971 39.337 -99.200 -91.000 TYR 398 0.840 72.329 31.916 42.778 -99.200 -91.000 TRP 402 1.040 70.253 42.545 45.812 -99.200 -91.000 TRP6 402 1.020 68.747 44.068 46.817 -99.200 -91.000 HIS 406 0.900 85.349 47.940 39.615 -99.200 -91.000 HIS 408 0.900 79.032 46.331 45.621 -99.200 -91.000 TYR 414 0.840 66.894 51.529 54.668 -99.200 -91.000 PHE 422 1.000 54.290 48.138 52.306 -99.200 -91.000 PHE 424 1.000 55.246 41.606 61.417 -99.200 -91.000 HIS 429 0.900 50.785 44.863 62.614 -99.200 -91.000 PHE 444 1.000 57.953 43.285 33.656 -99.200 -91.000 TYR 449 0.840 62.399 45.045 29.793 -99.200 -91.000 PHE 451 1.000 65.814 54.363 33.134 -99.200 -91.000 HIS 458 0.900 46.916 47.663 33.203 -99.200 -91.000 TYR 464 0.840 44.616 50.170 53.380 -99.200 -91.000 HIS 469 0.900 37.107 42.501 66.056 -99.200 -91.000