============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 94 rings ring int. center anis. iso. HIS 1 0.900 45.391 4.431 25.923 -99.200 -91.000 HIS 2 0.900 42.022 7.414 32.662 -99.200 -91.000 PHE 20 1.000 50.886 2.071 36.013 -99.200 -91.000 TYR 23 0.840 36.993 -0.868 30.885 -99.200 -91.000 PHE 32 1.000 21.023 -0.196 30.524 -99.200 -91.000 TYR 33 0.840 22.807 -7.619 34.655 -99.200 -91.000 PHE 42 1.000 10.911 -8.576 32.672 -99.200 -91.000 HIS 58 0.900 9.361 19.192 17.743 -99.200 -91.000 TYR 59 0.840 3.615 14.101 13.854 -99.200 -91.000 HIS 63 0.900 2.579 17.569 13.560 -99.200 -91.000 PHE 64 1.000 -2.072 14.475 16.734 -99.200 -91.000 TRP 68 1.040 -1.225 19.660 21.553 -99.200 -91.000 TRP6 68 1.020 -0.639 18.763 23.661 -99.200 -91.000 PHE 76 1.000 -6.334 17.150 37.111 -99.200 -91.000 TYR 84 0.840 5.717 13.819 29.479 -99.200 -91.000 TYR 91 0.840 16.312 10.541 32.956 -99.200 -91.000 TYR 99 0.840 32.229 13.501 36.220 -99.200 -91.000 HIS 102 0.900 42.083 22.984 35.748 -99.200 -91.000 TYR 103 0.840 39.983 18.647 40.283 -99.200 -91.000 TYR 105 0.840 40.071 13.116 40.105 -99.200 -91.000 TRP 108 1.040 34.876 20.074 49.473 -99.200 -91.000 TRP6 108 1.020 32.789 19.225 50.180 -99.200 -91.000 PHE 111 1.000 29.567 20.585 46.763 -99.200 -91.000 TYR 116 0.840 37.655 24.628 38.230 -99.200 -91.000 TYR 117 0.840 31.386 28.806 32.302 -99.200 -91.000 PHE 156 1.000 19.194 36.239 7.352 -99.200 -91.000 PHE 167 1.000 14.647 33.713 20.452 -99.200 -91.000 PHE 169 1.000 20.338 42.865 19.326 -99.200 -91.000 PHE 170 1.000 14.219 37.886 27.169 -99.200 -91.000 HIS 173 0.900 19.772 42.342 29.144 -99.200 -91.000 PHE 174 1.000 17.545 33.968 30.669 -99.200 -91.000 HIS 176 0.900 26.236 37.158 26.484 -99.200 -91.000 PHE 178 1.000 22.156 31.848 31.964 -99.200 -91.000 PHE 179 1.000 25.531 30.342 28.983 -99.200 -91.000 HIS 183 0.900 36.975 35.634 27.754 -99.200 -91.000 PHE 189 1.000 39.164 27.998 35.851 -99.200 -91.000 HIS 195 0.900 28.174 28.496 38.809 -99.200 -91.000 HIS 201 0.900 20.837 40.262 33.427 -99.200 -91.000 TYR 203 0.840 18.643 44.230 40.339 -99.200 -91.000 HIS 211 0.900 25.792 48.676 48.888 -99.200 -91.000 PHE 216 1.000 22.811 52.731 48.524 -99.200 -91.000 TYR 223 0.840 16.398 58.290 37.467 -99.200 -91.000 TYR 231 0.840 17.930 56.687 26.851 -99.200 -91.000 TYR 244 0.840 30.865 51.667 27.133 -99.200 -91.000 HIS 247 0.900 36.003 54.421 19.101 -99.200 -91.000 PHE 254 1.000 23.940 55.312 27.729 -99.200 -91.000 PHE 261 1.000 24.289 42.817 29.314 -99.200 -91.000 TYR 270 0.840 15.525 42.892 25.229 -99.200 -91.000 TRP 274 1.040 15.112 43.193 31.588 -99.200 -91.000 TRP6 274 1.020 13.395 42.145 32.826 -99.200 -91.000 HIS 278 0.900 15.147 47.765 41.025 -99.200 -91.000 HIS 289 0.900 4.398 46.566 51.674 -99.200 -91.000 TRP 292 1.040 8.044 47.363 53.331 -99.200 -91.000 TRP6 292 1.020 8.071 45.854 51.514 -99.200 -91.000 PHE 298 1.000 18.724 46.565 45.002 -99.200 -91.000 TYR 317 0.840 14.710 32.722 25.171 -99.200 -91.000 HIS 320 0.900 9.835 32.390 18.620 -99.200 -91.000 TYR 324 0.840 7.047 21.818 22.775 -99.200 -91.000 HIS 325 0.900 0.041 23.716 17.228 -99.200 -91.000 PHE 326 1.000 1.261 22.072 27.720 -99.200 -91.000 PHE 330 1.000 7.779 30.806 37.264 -99.200 -91.000 PHE 336 1.000 5.901 24.292 45.867 -99.200 -91.000 PHE 340 1.000 14.038 21.148 40.264 -99.200 -91.000 TYR 342 0.840 13.024 23.766 44.793 -99.200 -91.000 PHE 350 1.000 22.083 26.329 29.374 -99.200 -91.000 TYR 354 0.840 21.277 29.807 25.311 -99.200 -91.000 HIS 355 0.900 29.696 30.059 22.363 -99.200 -91.000 TRP 356 1.040 21.545 29.000 20.380 -99.200 -91.000 TRP6 356 1.020 19.526 29.433 21.540 -99.200 -91.000 HIS 357 0.900 28.097 33.895 18.322 -99.200 -91.000 PHE 364 1.000 23.006 43.917 14.024 -99.200 -91.000 TYR 371 0.840 22.329 52.367 11.954 -99.200 -91.000 PHE 373 1.000 27.481 41.704 12.739 -99.200 -91.000 PHE 376 1.000 23.103 47.449 16.234 -99.200 -91.000 TYR 378 0.840 32.557 47.953 21.967 -99.200 -91.000 HIS 386 0.900 17.395 55.147 14.269 -99.200 -91.000 PHE 391 1.000 17.942 50.644 18.846 -99.200 -91.000 PHE 395 1.000 16.891 45.784 17.249 -99.200 -91.000 TYR 429 0.840 33.000 21.280 25.589 -99.200 -91.000 TYR 435 0.840 29.330 16.432 25.645 -99.200 -91.000 PHE 439 1.000 22.584 16.048 28.225 -99.200 -91.000 TYR 444 0.840 22.583 12.557 14.547 -99.200 -91.000 PHE 447 1.000 30.892 12.418 9.632 -99.200 -91.000 TYR 464 0.840 35.034 16.796 12.380 -99.200 -91.000 TYR 473 0.840 30.131 26.189 17.810 -99.200 -91.000 PHE 487 1.000 17.438 26.332 18.719 -99.200 -91.000 PHE 498 1.000 23.325 21.214 30.262 -99.200 -91.000 TYR 513 0.840 13.909 32.252 49.283 -99.200 -91.000 TRP 514 1.040 5.257 30.151 43.859 -99.200 -91.000 TRP6 514 1.020 6.042 31.745 42.297 -99.200 -91.000 PHE 519 1.000 8.088 36.546 45.107 -99.200 -91.000 PHE 525 1.000 2.677 34.675 44.320 -99.200 -91.000 PHE 546 1.000 -0.242 46.509 19.479 -99.200 -91.000 PHE 549 1.000 10.800 36.918 23.236 -99.200 -91.000