============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 85 rings ring int. center anis. iso. TYR 68 0.840 33.231 -5.312 11.111 -99.200 -91.000 PHE 85 1.000 39.914 -3.932 24.800 -99.200 -91.000 HIS 87 0.900 46.826 -11.274 22.329 -99.200 -91.000 PHE 90 1.000 39.609 -17.448 26.244 -99.200 -91.000 TRP 94 1.040 36.971 -21.139 24.711 -99.200 -91.000 TRP6 94 1.020 36.258 -21.075 22.459 -99.200 -91.000 TYR 114 0.840 21.804 -16.089 16.274 -99.200 -91.000 TRP 134 1.040 28.456 -42.802 32.448 -99.200 -91.000 TRP6 134 1.020 29.677 -40.786 32.695 -99.200 -91.000 HIS 147 0.900 62.827 -25.032 8.824 -99.200 -91.000 TYR 154 0.840 55.493 -31.511 23.459 -99.200 -91.000 PHE 158 1.000 38.311 -34.719 30.589 -99.200 -91.000 PHE 159 1.000 31.973 -35.038 25.342 -99.200 -91.000 TYR 174 0.840 33.212 -29.562 27.257 -99.200 -91.000 PHE 187 1.000 48.976 -21.444 22.193 -99.200 -91.000 PHE 196 1.000 26.448 -31.780 37.085 -99.200 -91.000 TRP 198 1.040 15.553 -32.923 36.559 -99.200 -91.000 TRP6 198 1.020 14.275 -31.067 37.289 -99.200 -91.000 HIS 204 0.900 8.420 -29.296 30.248 -99.200 -91.000 PHE 206 1.000 13.674 -27.783 33.659 -99.200 -91.000 TYR 210 0.840 32.751 -23.037 36.828 -99.200 -91.000 PHE 212 1.000 38.933 -24.943 34.806 -99.200 -91.000 TYR 227 0.840 28.983 -17.389 35.377 -99.200 -91.000 HIS 231 0.900 11.736 -25.474 30.315 -99.200 -91.000 TRP 235 1.040 5.780 -25.407 26.625 -99.200 -91.000 TRP6 235 1.020 5.542 -25.541 28.978 -99.200 -91.000 TYR 237 0.840 -2.853 -26.137 21.423 -99.200 -91.000 TYR 244 0.840 22.620 -16.286 34.292 -99.200 -91.000 TYR 245 0.840 24.226 -16.598 27.102 -99.200 -91.000 TYR 271 0.840 5.079 -21.019 22.718 -99.200 -91.000 PHE 281 1.000 7.507 -24.951 11.274 -99.200 -91.000 HIS 290 0.900 24.520 -4.718 34.035 -99.200 -91.000 TYR 312 0.840 13.977 -3.471 25.905 -99.200 -91.000 PHE 315 1.000 13.837 -13.687 18.440 -99.200 -91.000 TRP 320 1.040 2.860 -18.204 3.710 -99.200 -91.000 TRP6 320 1.020 2.232 -16.227 2.568 -99.200 -91.000 PHE 323 1.000 2.981 -19.842 -4.433 -99.200 -91.000 HIS 337 0.900 23.799 0.041 24.859 -99.200 -91.000 TYR 340 0.840 24.127 0.615 21.004 -99.200 -91.000 HIS 343 0.900 20.368 -0.785 14.220 -99.200 -91.000 TRP 344 1.040 13.117 -0.544 15.042 -99.200 -91.000 TRP6 344 1.020 11.215 -1.838 15.637 -99.200 -91.000 TYR 349 0.840 18.108 -16.332 2.603 -99.200 -91.000 TYR 352 0.840 11.669 -21.847 -7.403 -99.200 -91.000 TRP 364 1.040 17.523 -5.866 2.018 -99.200 -91.000 TRP6 364 1.020 16.108 -5.274 3.820 -99.200 -91.000 PHE 368 1.000 22.516 -4.106 16.199 -99.200 -91.000 TRP 380 1.040 38.952 3.352 28.279 -99.200 -91.000 TRP6 380 1.020 40.088 3.837 26.259 -99.200 -91.000 TRP 405 1.040 20.510 -5.819 -1.379 -99.200 -91.000 TRP6 405 1.020 22.123 -4.162 -0.861 -99.200 -91.000 TYR 410 0.840 23.225 -23.461 -1.663 -99.200 -91.000 TYR 411 0.840 23.039 -31.298 -8.996 -99.200 -91.000 TRP 417 1.040 26.673 -38.055 -14.880 -99.200 -91.000 TRP6 417 1.020 28.348 -36.376 -14.801 -99.200 -91.000 PHE 428 1.000 29.757 -11.598 -0.275 -99.200 -91.000 TYR 450 0.840 42.478 15.129 12.465 -99.200 -91.000 PHE 453 1.000 40.782 19.626 19.251 -99.200 -91.000 PHE 456 1.000 44.270 22.155 21.714 -99.200 -91.000 PHE 468 1.000 42.920 14.185 17.771 -99.200 -91.000 TYR 470 0.840 37.181 5.200 20.718 -99.200 -91.000 TYR 471 0.840 35.315 10.624 13.011 -99.200 -91.000 PHE 489 1.000 36.433 -38.177 -8.455 -99.200 -91.000 TRP 493 1.040 40.113 -43.272 -4.694 -99.200 -91.000 TRP6 493 1.020 42.215 -42.299 -4.200 -99.200 -91.000 TYR 499 0.840 37.630 -18.529 -6.689 -99.200 -91.000 TYR 501 0.840 36.940 -11.565 -7.215 -99.200 -91.000 PHE 520 1.000 43.455 -11.810 0.190 -99.200 -91.000 HIS 521 0.900 41.139 -14.494 -7.508 -99.200 -91.000 TRP 529 1.040 42.665 -44.444 -1.087 -99.200 -91.000 TRP6 529 1.020 44.885 -45.247 -0.874 -99.200 -91.000 TRP 537 1.040 45.958 -48.853 7.692 -99.200 -91.000 TRP6 537 1.020 47.732 -47.389 8.244 -99.200 -91.000 TYR 540 0.840 44.378 -35.098 5.835 -99.200 -91.000 HIS 544 0.900 43.413 -21.596 2.795 -99.200 -91.000 TYR 545 0.840 45.908 -19.479 -4.819 -99.200 -91.000 TYR 552 0.840 50.918 -18.259 0.904 -99.200 -91.000 TRP 555 1.040 50.340 -28.242 -2.121 -99.200 -91.000 TRP6 555 1.020 48.387 -29.057 -3.174 -99.200 -91.000 TRP 561 1.040 46.056 -49.085 11.452 -99.200 -91.000 TRP6 561 1.020 48.042 -49.942 12.408 -99.200 -91.000 TYR 590 0.840 57.821 -34.186 9.565 -99.200 -91.000 PHE 591 1.000 48.694 -34.679 11.649 -99.200 -91.000 TYR 596 0.840 40.819 -45.913 26.226 -99.200 -91.000 PHE 598 1.000 35.434 -43.797 28.441 -99.200 -91.000