============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. TYR 8 0.840 -2.542 16.327 -22.114 -99.200 -91.000 TRP 22 1.040 12.891 31.272 -24.314 -99.200 -91.000 TRP6 22 1.020 15.091 32.115 -24.164 -99.200 -91.000 TRP 44 1.040 12.703 28.061 -15.970 -99.200 -91.000 TRP6 44 1.020 10.407 28.438 -16.386 -99.200 -91.000 HIS 49 0.900 10.035 42.718 -16.891 -99.200 -91.000 PHE 55 1.000 10.320 42.475 -26.657 -99.200 -91.000 HIS 80 0.900 6.938 42.164 -14.722 -99.200 -91.000 PHE 86 1.000 -0.605 43.936 -27.445 -99.200 -91.000 HIS 89 0.900 -1.455 37.683 -32.312 -99.200 -91.000 HIS 92 0.900 2.524 38.715 -39.227 -99.200 -91.000 HIS 101 0.900 -5.999 33.395 -12.802 -99.200 -91.000 TYR 111 0.840 -5.549 34.699 -2.762 -99.200 -91.000 PHE 112 1.000 0.229 37.999 -2.760 -99.200 -91.000 HIS 116 0.900 -10.568 38.743 -13.474 -99.200 -91.000 PHE 121 1.000 -1.453 37.903 -21.169 -99.200 -91.000 HIS 126 0.900 -3.359 33.118 -33.446 -99.200 -91.000 TYR 127 0.840 -7.691 28.702 -27.496 -99.200 -91.000 HIS 175 0.900 2.832 11.273 -31.896 -99.200 -91.000 TRP 176 1.040 1.929 18.842 -32.683 -99.200 -91.000 TRP6 176 1.020 -0.072 19.953 -32.127 -99.200 -91.000 TYR 177 0.840 0.436 14.320 -38.846 -99.200 -91.000 HIS 178 0.900 5.785 18.195 -35.428 -99.200 -91.000 TYR 200 0.840 -4.581 44.330 -72.894 -99.200 -91.000 HIS 216 0.900 16.000 35.985 -54.038 -99.200 -91.000 PHE 222 1.000 4.951 38.994 -61.152 -99.200 -91.000 HIS 232 0.900 13.823 46.121 -49.373 -99.200 -91.000 HIS 239 0.900 12.229 36.660 -45.207 -99.200 -91.000 TYR 242 0.840 18.667 36.928 -50.601 -99.200 -91.000 TYR 246 0.840 14.774 42.176 -62.135 -99.200 -91.000 PHE 256 1.000 17.111 53.174 -49.579 -99.200 -91.000 PHE 260 1.000 8.421 59.977 -51.404 -99.200 -91.000 HIS 261 0.900 11.427 60.652 -55.914 -99.200 -91.000 PHE 276 1.000 5.175 51.195 -46.464 -99.200 -91.000 TYR 278 0.840 4.945 53.504 -41.483 -99.200 -91.000 PHE 281 1.000 6.036 57.683 -46.696 -99.200 -91.000 TYR 282 0.840 0.459 51.367 -49.642 -99.200 -91.000 HIS 301 0.900 -2.024 49.238 -43.098 -99.200 -91.000 PHE 331 1.000 8.020 52.606 -62.683 -99.200 -91.000 TYR 339 0.840 19.539 50.426 -55.091 -99.200 -91.000 HIS 358 0.900 29.246 61.585 -39.300 -99.200 -91.000 TYR 361 0.840 33.358 54.425 -40.001 -99.200 -91.000 HIS 368 0.900 34.318 45.239 -44.572 -99.200 -91.000 PHE 369 1.000 35.838 45.138 -40.035 -99.200 -91.000 PHE 376 1.000 23.894 41.596 -38.867 -99.200 -91.000 TRP 386 1.040 21.671 54.676 -37.388 -99.200 -91.000 TRP6 386 1.020 21.193 56.459 -38.887 -99.200 -91.000 TYR 390 0.840 24.042 53.402 -43.882 -99.200 -91.000 PHE 403 1.000 12.355 45.404 -37.965 -99.200 -91.000 HIS 405 0.900 3.754 46.040 -29.358 -99.200 -91.000 PHE 436 1.000 22.710 47.260 -22.273 -99.200 -91.000 PHE 443 1.000 25.532 43.289 -20.229 -99.200 -91.000 PHE 458 1.000 24.288 51.785 -33.741 -99.200 -91.000 HIS 469 0.900 24.234 61.787 -15.604 -99.200 -91.000 PHE 473 1.000 24.594 52.341 -21.634 -99.200 -91.000 PHE 501 1.000 31.358 41.722 -34.854 -99.200 -91.000