============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 91 rings ring int. center anis. iso. HIS 23 0.900 -3.399 93.153 47.013 -99.200 -91.000 PHE 27 1.000 -8.663 80.733 41.807 -99.200 -91.000 PHE 32 1.000 -9.274 66.077 47.301 -99.200 -91.000 PHE 42 1.000 -14.129 53.474 59.323 -99.200 -91.000 TRP 51 1.040 -19.153 73.201 40.914 -99.200 -91.000 TRP6 51 1.020 -17.192 71.995 41.447 -99.200 -91.000 TRP 55 1.040 -16.813 75.289 45.770 -99.200 -91.000 TRP6 55 1.020 -18.179 73.472 46.418 -99.200 -91.000 TYR 60 0.840 -6.784 78.446 54.447 -99.200 -91.000 TYR 67 0.840 -4.510 63.538 70.572 -99.200 -91.000 PHE 72 1.000 3.531 71.082 76.457 -99.200 -91.000 PHE 75 1.000 4.619 76.275 74.010 -99.200 -91.000 TRP 81 1.040 3.215 72.482 64.967 -99.200 -91.000 TRP6 81 1.020 4.105 72.371 62.772 -99.200 -91.000 TYR 93 0.840 -14.277 70.556 50.768 -99.200 -91.000 TRP 97 1.040 -2.457 80.690 48.531 -99.200 -91.000 TRP6 97 1.020 -2.629 78.652 49.725 -99.200 -91.000 TRP 111 1.040 2.199 71.254 52.718 -99.200 -91.000 TRP6 111 1.020 4.442 70.756 53.280 -99.200 -91.000 TYR 113 0.840 -3.019 67.436 55.828 -99.200 -91.000 PHE 117 1.000 1.058 58.255 56.830 -99.200 -91.000 TYR 118 0.840 -0.923 62.050 65.455 -99.200 -91.000 TYR 127 0.840 1.237 72.826 56.817 -99.200 -91.000 TYR 131 0.840 3.521 84.814 53.483 -99.200 -91.000 TYR 134 0.840 4.655 88.694 45.608 -99.200 -91.000 TYR 145 0.840 -3.052 63.020 54.253 -99.200 -91.000 PHE 150 1.000 -12.581 59.693 61.707 -99.200 -91.000 PHE 152 1.000 -3.765 56.687 56.110 -99.200 -91.000 HIS 156 0.900 -5.347 42.392 52.123 -99.200 -91.000 TRP 176 1.040 -10.187 68.623 40.732 -99.200 -91.000 TRP6 176 1.020 -9.387 70.853 40.658 -99.200 -91.000 HIS 178 0.900 -2.630 64.381 34.474 -99.200 -91.000 PHE 183 1.000 -9.050 73.636 32.224 -99.200 -91.000 PHE 184 1.000 -7.721 76.541 39.230 -99.200 -91.000 PHE 194 1.000 5.944 71.706 48.715 -99.200 -91.000 HIS 206 0.900 0.787 59.635 46.598 -99.200 -91.000 PHE 216 1.000 4.850 61.853 41.730 -99.200 -91.000 TRP 230 1.040 7.809 57.278 61.478 -99.200 -91.000 TRP6 230 1.020 6.612 58.473 59.819 -99.200 -91.000 HIS 261 0.900 -24.288 48.654 61.400 -99.200 -91.000 TRP 276 1.040 -3.467 58.840 70.403 -99.200 -91.000 TRP6 276 1.020 -1.414 58.937 69.223 -99.200 -91.000 PHE 281 1.000 5.428 45.930 70.289 -99.200 -91.000 PHE 285 1.000 8.850 59.888 64.840 -99.200 -91.000 PHE 287 1.000 3.169 58.833 64.579 -99.200 -91.000 PHE 289 1.000 -6.659 53.063 63.757 -99.200 -91.000 PHE 297 1.000 -0.952 53.930 47.461 -99.200 -91.000 PHE 298 1.000 2.362 51.391 50.004 -99.200 -91.000 PHE 311 1.000 12.946 53.150 42.951 -99.200 -91.000 PHE 327 1.000 6.055 67.549 68.880 -99.200 -91.000 PHE 328 1.000 7.976 62.752 66.993 -99.200 -91.000 TYR 331 0.840 3.758 66.910 72.721 -99.200 -91.000 PHE 336 1.000 13.786 63.467 77.180 -99.200 -91.000 PHE 349 1.000 20.633 56.708 76.979 -99.200 -91.000 HIS 359 0.900 11.570 47.753 66.211 -99.200 -91.000 TYR 372 0.840 22.528 56.464 69.083 -99.200 -91.000 TRP 375 1.040 29.521 52.649 77.523 -99.200 -91.000 TRP6 375 1.020 27.862 52.189 79.140 -99.200 -91.000 HIS 395 0.900 13.846 52.996 65.024 -99.200 -91.000 HIS 403 0.900 17.612 50.805 53.212 -99.200 -91.000 PHE 404 1.000 13.002 57.074 48.977 -99.200 -91.000 TYR 408 0.840 14.345 57.809 43.542 -99.200 -91.000 PHE 411 1.000 17.369 50.339 40.346 -99.200 -91.000 TYR 416 0.840 20.250 68.210 42.927 -99.200 -91.000 TYR 418 0.840 16.445 69.363 53.399 -99.200 -91.000 PHE 419 1.000 22.118 67.775 59.843 -99.200 -91.000 PHE 420 1.000 16.036 74.299 58.800 -99.200 -91.000 HIS 422 0.900 18.779 79.654 61.826 -99.200 -91.000 TRP 429 1.040 8.028 74.120 70.326 -99.200 -91.000 TRP6 429 1.020 6.671 72.702 71.648 -99.200 -91.000 TRP 432 1.040 14.614 70.510 76.510 -99.200 -91.000 TRP6 432 1.020 13.779 68.564 75.447 -99.200 -91.000 HIS 437 0.900 9.256 65.412 62.508 -99.200 -91.000 TYR 439 0.840 8.866 74.369 65.103 -99.200 -91.000 PHE 443 1.000 13.835 79.480 58.718 -99.200 -91.000 PHE 445 1.000 4.341 75.763 52.771 -99.200 -91.000 TYR 455 0.840 10.652 83.682 61.248 -99.200 -91.000 HIS 468 0.900 15.675 81.126 42.920 -99.200 -91.000 TYR 469 0.840 19.530 76.224 47.577 -99.200 -91.000 TRP 470 1.040 11.730 72.912 49.286 -99.200 -91.000 TRP6 470 1.020 13.917 72.707 50.171 -99.200 -91.000 PHE 473 1.000 14.013 68.690 42.782 -99.200 -91.000 TRP 486 1.040 21.811 70.629 47.405 -99.200 -91.000 TRP6 486 1.020 19.699 71.298 48.230 -99.200 -91.000 PHE 489 1.000 23.320 60.528 48.284 -99.200 -91.000 PHE 496 1.000 25.402 65.846 54.546 -99.200 -91.000 HIS 507 0.900 29.127 69.457 56.215 -99.200 -91.000 PHE 517 1.000 22.794 50.298 66.485 -99.200 -91.000 TRP 518 1.040 19.746 53.738 64.565 -99.200 -91.000 TRP6 518 1.020 18.316 52.788 66.195 -99.200 -91.000 PHE 521 1.000 25.151 44.790 65.293 -99.200 -91.000