============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. TYR 10 0.840 47.840 48.437 0.024 -99.200 -91.000 TRP 22 1.040 36.572 36.230 5.205 -99.200 -91.000 TRP6 22 1.020 37.683 34.158 5.480 -99.200 -91.000 TYR 24 0.840 34.139 47.221 5.785 -99.200 -91.000 PHE 25 1.000 31.482 43.163 4.030 -99.200 -91.000 TYR 26 0.840 31.202 38.115 7.139 -99.200 -91.000 PHE 33 1.000 39.033 47.014 7.880 -99.200 -91.000 PHE 34 1.000 37.679 51.831 8.003 -99.200 -91.000 TYR 41 0.840 48.701 49.407 10.285 -99.200 -91.000 TYR 46 0.840 44.726 52.543 8.950 -99.200 -91.000 PHE 55 1.000 36.748 36.051 -9.433 -99.200 -91.000 PHE 71 1.000 36.616 62.539 5.190 -99.200 -91.000 PHE 75 1.000 35.508 67.390 2.164 -99.200 -91.000 TYR 90 0.840 30.899 48.275 -6.094 -99.200 -91.000 TYR 100 0.840 21.473 57.784 -20.469 -99.200 -91.000 TYR 105 0.840 27.948 55.961 -10.052 -99.200 -91.000 HIS 113 0.900 29.819 67.858 -11.642 -99.200 -91.000 PHE 121 1.000 23.444 73.224 -7.867 -99.200 -91.000 PHE 122 1.000 13.901 74.611 -13.303 -99.200 -91.000 PHE 132 1.000 9.359 75.961 5.416 -99.200 -91.000 PHE 135 1.000 9.224 67.297 6.964 -99.200 -91.000 TYR 139 0.840 8.210 63.290 7.067 -99.200 -91.000 PHE 143 1.000 6.176 62.377 13.588 -99.200 -91.000 PHE 158 1.000 10.777 57.748 11.882 -99.200 -91.000 PHE 167 1.000 8.944 57.653 -4.272 -99.200 -91.000 PHE 169 1.000 9.369 66.327 1.878 -99.200 -91.000 PHE 174 1.000 12.985 66.667 -4.525 -99.200 -91.000 TYR 175 0.840 10.070 64.684 -9.232 -99.200 -91.000 TRP 195 1.040 18.166 50.668 -9.086 -99.200 -91.000 TRP6 195 1.020 18.462 52.881 -8.277 -99.200 -91.000 PHE 198 1.000 19.355 42.760 -8.023 -99.200 -91.000 HIS 201 0.900 25.853 42.595 -4.843 -99.200 -91.000 HIS 218 0.900 29.909 40.276 1.396 -99.200 -91.000 PHE 220 1.000 31.823 35.367 -9.386 -99.200 -91.000 TYR 231 0.840 16.106 52.152 -13.321 -99.200 -91.000 TYR 235 0.840 12.722 56.018 -17.760 -99.200 -91.000 PHE 237 1.000 6.155 58.755 -9.199 -99.200 -91.000 PHE 238 1.000 11.495 59.301 -9.755 -99.200 -91.000 HIS 261 0.900 17.343 55.886 -17.310 -99.200 -91.000 PHE 265 1.000 22.275 57.159 -8.526 -99.200 -91.000 PHE 269 1.000 22.856 55.211 -4.648 -99.200 -91.000 TRP 272 1.040 12.890 56.623 0.052 -99.200 -91.000 TRP6 272 1.020 13.776 54.425 0.128 -99.200 -91.000 PHE 279 1.000 14.000 63.006 7.953 -99.200 -91.000 HIS 291 0.900 11.581 61.411 29.034 -99.200 -91.000 HIS 294 0.900 13.237 63.767 23.935 -99.200 -91.000 TYR 328 0.840 24.257 73.065 11.373 -99.200 -91.000 PHE 333 1.000 27.321 60.187 18.446 -99.200 -91.000 TYR 341 0.840 36.104 54.358 -1.496 -99.200 -91.000 HIS 353 0.900 44.489 66.182 14.037 -99.200 -91.000 PHE 357 1.000 51.196 59.950 7.297 -99.200 -91.000 TYR 366 0.840 37.381 54.382 3.213 -99.200 -91.000 TYR 368 0.840 33.947 54.591 9.377 -99.200 -91.000 PHE 379 1.000 33.776 68.392 16.013 -99.200 -91.000 PHE 385 1.000 22.861 63.827 19.614 -99.200 -91.000 PHE 390 1.000 28.265 71.429 15.541 -99.200 -91.000 HIS 401 0.900 37.137 71.545 11.893 -99.200 -91.000 TRP 404 1.040 25.544 67.127 5.995 -99.200 -91.000 TRP6 404 1.020 24.260 66.706 4.040 -99.200 -91.000 PHE 425 1.000 14.804 68.553 0.001 -99.200 -91.000 PHE 433 1.000 12.075 63.212 11.685 -99.200 -91.000 PHE 438 1.000 11.560 67.266 20.183 -99.200 -91.000 TYR 441 0.840 4.521 63.197 19.124 -99.200 -91.000 PHE 444 1.000 11.607 61.380 20.500 -99.200 -91.000 PHE 459 1.000 8.882 57.960 17.501 -99.200 -91.000