============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 83 rings ring int. center anis. iso. TRP 32 1.040 67.165 5.837 -21.937 -99.200 -91.000 TRP6 32 1.020 68.067 5.563 -19.742 -99.200 -91.000 PHE 33 1.000 58.518 6.046 -22.641 -99.200 -91.000 HIS 39 0.900 64.934 3.173 -12.276 -99.200 -91.000 PHE 40 1.000 59.345 12.038 -14.042 -99.200 -91.000 HIS 50 0.900 59.354 19.618 13.693 -99.200 -91.000 PHE 57 1.000 76.563 15.116 6.818 -99.200 -91.000 PHE 60 1.000 79.569 18.269 22.006 -99.200 -91.000 HIS 64 0.900 83.729 24.244 30.578 -99.200 -91.000 TYR 69 0.840 77.054 16.495 37.346 -99.200 -91.000 PHE 75 1.000 78.182 14.641 26.598 -99.200 -91.000 PHE 85 1.000 72.239 15.731 8.676 -99.200 -91.000 PHE 88 1.000 69.771 23.557 12.875 -99.200 -91.000 PHE 107 1.000 69.305 23.484 17.873 -99.200 -91.000 PHE 111 1.000 75.433 15.682 19.222 -99.200 -91.000 TYR 112 0.840 76.888 10.632 12.141 -99.200 -91.000 TRP 118 1.040 72.369 11.822 22.635 -99.200 -91.000 TRP6 118 1.020 73.525 13.814 23.244 -99.200 -91.000 PHE 128 1.000 55.142 20.345 20.982 -99.200 -91.000 TYR 129 0.840 52.007 24.301 20.469 -99.200 -91.000 PHE 136 1.000 53.132 15.606 17.767 -99.200 -91.000 HIS 141 0.900 44.280 14.623 12.824 -99.200 -91.000 TYR 156 0.840 37.444 22.946 12.201 -99.200 -91.000 TRP 158 1.040 43.776 30.440 17.944 -99.200 -91.000 TRP6 158 1.020 45.216 30.885 19.788 -99.200 -91.000 PHE 160 1.000 44.286 20.270 20.335 -99.200 -91.000 PHE 161 1.000 46.953 24.961 20.481 -99.200 -91.000 HIS 163 0.900 37.296 22.758 24.512 -99.200 -91.000 HIS 169 0.900 56.244 28.050 29.731 -99.200 -91.000 TYR 184 0.840 65.766 26.370 9.533 -99.200 -91.000 PHE 186 1.000 71.189 34.950 12.418 -99.200 -91.000 HIS 188 0.900 69.382 31.187 22.779 -99.200 -91.000 PHE 190 1.000 65.878 26.338 25.008 -99.200 -91.000 HIS 193 0.900 60.207 15.532 25.789 -99.200 -91.000 TYR 195 0.840 65.794 13.665 26.378 -99.200 -91.000 PHE 197 1.000 73.977 13.861 30.895 -99.200 -91.000 PHE 205 1.000 74.225 12.472 39.051 -99.200 -91.000 TRP 206 1.040 65.345 12.604 37.665 -99.200 -91.000 TRP6 206 1.020 64.746 10.794 36.233 -99.200 -91.000 PHE 209 1.000 70.486 16.397 27.043 -99.200 -91.000 HIS 210 0.900 68.735 24.864 29.313 -99.200 -91.000 PHE 211 1.000 72.336 21.130 22.279 -99.200 -91.000 PHE 241 1.000 74.520 25.042 -0.524 -99.200 -91.000 TYR 249 0.840 82.845 26.552 8.440 -99.200 -91.000 TRP 252 1.040 72.796 26.863 18.038 -99.200 -91.000 TRP6 252 1.020 73.113 26.680 15.690 -99.200 -91.000 TYR 269 0.840 60.143 22.442 40.310 -99.200 -91.000 PHE 272 1.000 60.365 13.141 36.333 -99.200 -91.000 TRP 278 1.040 63.691 20.843 35.893 -99.200 -91.000 TRP6 278 1.020 65.614 19.452 35.785 -99.200 -91.000 HIS 280 0.900 67.907 29.690 33.904 -99.200 -91.000 TYR 283 0.840 67.494 21.699 40.353 -99.200 -91.000 TYR 290 0.840 83.481 24.551 20.324 -99.200 -91.000 PHE 291 1.000 75.217 22.088 17.282 -99.200 -91.000 TYR 300 0.840 66.824 18.882 1.248 -99.200 -91.000 PHE 301 1.000 65.361 10.911 -1.797 -99.200 -91.000 PHE 309 1.000 68.019 14.127 12.707 -99.200 -91.000 PHE 320 1.000 64.823 6.155 26.411 -99.200 -91.000 PHE 331 1.000 54.125 2.940 18.308 -99.200 -91.000 TYR 333 0.840 60.291 11.443 16.950 -99.200 -91.000 HIS 337 0.900 62.751 7.640 12.031 -99.200 -91.000 TYR 339 0.840 53.669 5.220 5.561 -99.200 -91.000 HIS 345 0.900 65.171 3.245 9.638 -99.200 -91.000 HIS 346 0.900 70.375 -1.312 8.627 -99.200 -91.000 PHE 357 1.000 78.121 -0.121 9.137 -99.200 -91.000 HIS 358 0.900 76.508 -7.906 15.655 -99.200 -91.000 TYR 360 0.840 68.529 -10.973 15.959 -99.200 -91.000 HIS 361 0.900 67.369 -5.167 14.142 -99.200 -91.000 TYR 378 0.840 70.668 -20.254 16.640 -99.200 -91.000 PHE 386 1.000 73.648 -12.276 15.703 -99.200 -91.000 PHE 392 1.000 78.641 -0.796 27.420 -99.200 -91.000 HIS 405 0.900 43.733 4.952 30.426 -99.200 -91.000 TRP 406 1.040 48.042 6.807 37.530 -99.200 -91.000 TRP6 406 1.020 47.218 6.957 39.761 -99.200 -91.000 HIS 408 0.900 47.213 16.502 31.524 -99.200 -91.000 TYR 414 0.840 46.076 23.497 33.710 -99.200 -91.000 PHE 415 1.000 45.594 29.188 34.373 -99.200 -91.000 TYR 422 0.840 51.672 39.766 29.485 -99.200 -91.000 HIS 430 0.900 53.735 42.630 27.684 -99.200 -91.000 PHE 434 1.000 48.430 42.489 24.567 -99.200 -91.000 PHE 456 1.000 45.735 34.127 25.264 -99.200 -91.000 HIS 460 0.900 49.534 40.861 34.046 -99.200 -91.000 TYR 463 0.840 49.068 36.664 27.140 -99.200 -91.000