============================================================================= 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 4 1.000 -15.558 23.878 19.099 -99.200 -91.000 PHE 8 1.000 -11.412 25.741 18.159 -99.200 -91.000 TRP 10 1.040 -13.768 26.361 13.661 -99.200 -91.000 TRP6 10 1.020 -14.201 24.219 14.531 -99.200 -91.000 TYR 17 0.840 7.032 11.370 -1.056 -99.200 -91.000 TRP 33 1.040 8.445 8.770 3.653 -99.200 -91.000 TRP6 33 1.020 7.086 6.849 3.395 -99.200 -91.000 HIS 34 0.900 12.506 10.002 -5.786 -99.200 -91.000 PHE 36 1.000 10.010 2.646 3.044 -99.200 -91.000 HIS 38 0.900 10.673 6.277 -7.349 -99.200 -91.000 HIS 55 0.900 -0.701 22.058 -2.793 -99.200 -91.000 TYR 56 0.840 6.957 22.189 -7.324 -99.200 -91.000 TRP 59 1.040 1.064 26.822 -6.412 -99.200 -91.000 TRP6 59 1.020 0.626 29.079 -5.849 -99.200 -91.000 TYR 74 0.840 -2.627 24.234 3.598 -99.200 -91.000 PHE 76 1.000 2.290 25.790 4.391 -99.200 -91.000 TRP 80 1.040 16.362 19.488 5.620 -99.200 -91.000 TRP6 80 1.020 16.550 18.361 7.702 -99.200 -91.000 PHE 98 1.000 5.342 24.377 -3.834 -99.200 -91.000 TYR 99 0.840 7.361 24.423 0.490 -99.200 -91.000 PHE 114 1.000 -1.293 27.101 13.626 -99.200 -91.000 TYR 118 0.840 11.554 15.083 9.382 -99.200 -91.000 HIS 119 0.900 3.364 15.498 8.141 -99.200 -91.000 TRP 120 1.040 6.502 11.793 9.411 -99.200 -91.000 TRP6 120 1.020 4.704 10.301 9.117 -99.200 -91.000 PHE 124 1.000 19.427 8.249 -0.513 -99.200 -91.000 TRP 132 1.040 15.133 11.944 11.732 -99.200 -91.000 TRP6 132 1.020 15.301 14.101 12.690 -99.200 -91.000 TRP 140 1.040 23.735 17.325 9.888 -99.200 -91.000 TRP6 140 1.020 23.362 14.990 9.778 -99.200 -91.000 PHE 141 1.000 14.434 20.024 12.765 -99.200 -91.000 TYR 144 0.840 14.375 22.180 7.001 -99.200 -91.000 PHE 149 1.000 12.705 28.767 12.955 -99.200 -91.000 PHE 152 1.000 9.661 30.172 3.731 -99.200 -91.000 TRP 159 1.040 7.400 29.526 12.365 -99.200 -91.000 TRP6 159 1.020 8.526 28.950 10.366 -99.200 -91.000 TRP 166 1.040 5.877 5.873 19.232 -99.200 -91.000 TRP6 166 1.020 4.710 4.563 17.651 -99.200 -91.000 HIS 173 0.900 14.778 5.783 12.032 -99.200 -91.000 TYR 175 0.840 6.439 -0.793 15.138 -99.200 -91.000 HIS 178 0.900 5.275 5.298 8.064 -99.200 -91.000 TYR 186 0.840 20.652 -2.002 21.546 -99.200 -91.000 PHE 189 1.000 13.171 3.024 22.589 -99.200 -91.000 HIS 193 0.900 18.725 11.682 24.148 -99.200 -91.000 HIS 199 0.900 10.882 20.633 20.195 -99.200 -91.000 PHE 206 1.000 9.784 30.600 16.482 -99.200 -91.000 PHE 219 1.000 4.696 15.632 21.250 -99.200 -91.000 TYR 223 0.840 -9.797 6.257 25.773 -99.200 -91.000 PHE 224 1.000 -2.518 3.070 23.159 -99.200 -91.000 PHE 234 1.000 5.611 0.019 26.982 -99.200 -91.000 HIS 236 0.900 -0.909 8.614 28.377 -99.200 -91.000 PHE 238 1.000 7.305 2.736 22.588 -99.200 -91.000 TYR 241 0.840 0.093 13.461 26.500 -99.200 -91.000 PHE 244 1.000 8.758 11.954 21.128 -99.200 -91.000 TYR 249 0.840 5.633 21.081 29.144 -99.200 -91.000 TYR 253 0.840 13.918 9.700 26.800 -99.200 -91.000 PHE 260 1.000 10.313 -1.647 25.119 -99.200 -91.000 TYR 264 0.840 16.267 -1.740 23.735 -99.200 -91.000 TYR 269 0.840 18.493 9.087 29.623 -99.200 -91.000 PHE 282 1.000 1.947 25.344 18.486 -99.200 -91.000 TYR 287 0.840 -8.359 9.776 19.443 -99.200 -91.000 TYR 288 0.840 -4.491 7.719 13.848 -99.200 -91.000 HIS 291 0.900 -5.188 1.380 18.832 -99.200 -91.000 PHE 295 1.000 2.724 -9.184 30.793 -99.200 -91.000 PHE 303 1.000 -2.275 -2.271 19.901 -99.200 -91.000 TRP 315 1.040 -6.039 2.888 11.854 -99.200 -91.000 TRP6 315 1.020 -5.419 5.035 11.071 -99.200 -91.000 TYR 323 0.840 -13.606 14.490 28.293 -99.200 -91.000 TRP 324 1.040 -8.105 9.289 29.046 -99.200 -91.000 TRP6 324 1.020 -5.883 8.842 28.330 -99.200 -91.000 TYR 333 0.840 3.731 15.717 30.668 -99.200 -91.000 TYR 339 0.840 -3.183 25.914 18.103 -99.200 -91.000 PHE 347 1.000 -15.314 6.301 7.426 -99.200 -91.000 HIS 358 0.900 -24.380 12.058 -1.854 -99.200 -91.000 TYR 365 0.840 -12.989 9.723 12.804 -99.200 -91.000 HIS 369 0.900 -13.346 11.319 16.483 -99.200 -91.000 TRP 374 1.040 -18.614 23.155 22.712 -99.200 -91.000 TRP6 374 1.020 -20.195 22.539 24.380 -99.200 -91.000 TYR 386 0.840 -11.081 19.101 14.827 -99.200 -91.000 PHE 387 1.000 -4.596 23.550 12.224 -99.200 -91.000 TRP 389 1.040 -4.527 13.461 7.288 -99.200 -91.000 TRP6 389 1.020 -2.603 14.757 6.840 -99.200 -91.000 PHE 395 1.000 2.982 7.821 -0.863 -99.200 -91.000 TRP 397 1.040 2.444 9.057 5.418 -99.200 -91.000 TRP6 397 1.020 4.194 10.421 4.529 -99.200 -91.000 TYR 401 0.840 -1.002 8.185 -4.631 -99.200 -91.000 PHE 405 1.000 -6.645 8.717 6.583 -99.200 -91.000 TYR 409 0.840 -12.954 10.713 -5.398 -99.200 -91.000 TYR 412 0.840 -5.193 10.218 -6.158 -99.200 -91.000 TYR 424 0.840 -20.025 21.018 -0.899 -99.200 -91.000 TRP 425 1.040 -21.194 18.265 9.214 -99.200 -91.000 TRP6 425 1.020 -19.225 18.079 10.538 -99.200 -91.000 TYR 426 0.840 -13.634 21.562 9.234 -99.200 -91.000