============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 90 rings ring int. center anis. iso. PHE 10 1.000 30.589 69.679 -24.477 -99.200 -91.000 PHE 19 1.000 26.375 79.435 -37.318 -99.200 -91.000 HIS 31 0.900 24.993 64.601 -36.926 -99.200 -91.000 PHE 33 1.000 27.887 69.186 -29.090 -99.200 -91.000 TYR 53 0.840 27.844 74.802 -35.685 -99.200 -91.000 PHE 57 1.000 33.272 63.563 -44.675 -99.200 -91.000 TYR 68 0.840 31.909 79.678 -18.531 -99.200 -91.000 TRP 76 1.040 28.742 71.451 -17.225 -99.200 -91.000 TRP6 76 1.020 31.079 71.199 -17.467 -99.200 -91.000 TYR 106 0.840 48.447 80.505 -23.834 -99.200 -91.000 TYR 112 0.840 42.394 71.883 -42.671 -99.200 -91.000 TYR 118 0.840 41.562 63.684 -41.260 -99.200 -91.000 TRP 119 1.040 45.229 66.332 -41.080 -99.200 -91.000 TRP6 119 1.020 47.499 66.763 -40.617 -99.200 -91.000 HIS 122 0.900 43.880 69.021 -47.485 -99.200 -91.000 TRP 128 1.040 47.232 73.923 -42.113 -99.200 -91.000 TRP6 128 1.020 49.358 74.931 -42.109 -99.200 -91.000 TRP 152 1.040 36.585 81.529 -25.374 -99.200 -91.000 TRP6 152 1.020 38.404 80.066 -25.267 -99.200 -91.000 PHE 161 1.000 55.769 82.454 -34.943 -99.200 -91.000 PHE 162 1.000 54.557 73.662 -41.324 -99.200 -91.000 HIS 170 0.900 61.362 70.844 -49.922 -99.200 -91.000 PHE 174 1.000 52.080 73.637 -37.217 -99.200 -91.000 TYR 191 0.840 49.474 73.894 -28.152 -99.200 -91.000 PHE 203 1.000 57.079 65.006 -40.027 -99.200 -91.000 PHE 207 1.000 53.972 75.404 -33.165 -99.200 -91.000 TYR 208 0.840 60.687 74.846 -28.279 -99.200 -91.000 TRP 216 1.040 53.681 79.588 -30.820 -99.200 -91.000 TRP6 216 1.020 53.127 77.970 -29.210 -99.200 -91.000 PHE 218 1.000 57.087 73.203 -36.038 -99.200 -91.000 PHE 225 1.000 58.972 60.002 -42.313 -99.200 -91.000 TRP 235 1.040 57.993 59.922 -15.175 -99.200 -91.000 TRP6 235 1.020 56.190 59.724 -13.663 -99.200 -91.000 TYR 247 0.840 44.848 50.532 -40.497 -99.200 -91.000 TYR 253 0.840 58.982 58.002 -30.796 -99.200 -91.000 TRP 262 1.040 61.313 63.747 -31.006 -99.200 -91.000 TRP6 262 1.020 59.017 63.350 -30.999 -99.200 -91.000 TRP 273 1.040 48.636 51.057 -23.048 -99.200 -91.000 TRP6 273 1.020 50.085 52.728 -22.202 -99.200 -91.000 PHE 288 1.000 51.205 59.502 -21.431 -99.200 -91.000 PHE 301 1.000 47.300 55.362 -23.157 -99.200 -91.000 HIS 303 0.900 43.930 53.342 -27.998 -99.200 -91.000 PHE 307 1.000 37.274 43.538 -26.627 -99.200 -91.000 TRP 311 1.040 38.871 55.125 -38.468 -99.200 -91.000 TRP6 311 1.020 38.715 54.057 -40.534 -99.200 -91.000 TRP 319 1.040 45.244 51.028 -20.173 -99.200 -91.000 TRP6 319 1.020 45.851 48.806 -19.887 -99.200 -91.000 TYR 327 0.840 45.164 48.032 -11.490 -99.200 -91.000 TYR 341 0.840 39.584 61.038 -31.262 -99.200 -91.000 TYR 346 0.840 43.450 63.554 -8.488 -99.200 -91.000 TYR 352 0.840 35.263 65.535 -11.651 -99.200 -91.000 HIS 355 0.900 33.204 58.121 -22.337 -99.200 -91.000 TYR 363 0.840 31.223 60.167 -33.532 -99.200 -91.000 PHE 367 1.000 31.832 66.298 -15.890 -99.200 -91.000 TRP 384 1.040 51.595 49.783 -7.740 -99.200 -91.000 TRP6 384 1.020 51.341 51.226 -9.593 -99.200 -91.000 TRP 387 1.040 53.144 44.652 -1.459 -99.200 -91.000 TRP6 387 1.020 53.580 43.428 0.534 -99.200 -91.000 HIS 390 0.900 58.386 43.627 2.859 -99.200 -91.000 PHE 412 1.000 58.192 40.544 -3.802 -99.200 -91.000 HIS 415 0.900 52.362 33.398 2.299 -99.200 -91.000 TRP 422 1.040 53.738 33.032 -6.921 -99.200 -91.000 TRP6 422 1.020 55.738 31.967 -7.586 -99.200 -91.000 TYR 426 0.840 55.495 46.086 -6.504 -99.200 -91.000 PHE 445 1.000 55.886 26.102 -9.204 -99.200 -91.000 TRP 454 1.040 54.784 37.362 -13.989 -99.200 -91.000 TRP6 454 1.020 56.628 38.076 -12.723 -99.200 -91.000 TYR 465 0.840 55.365 41.955 -16.728 -99.200 -91.000 HIS 466 0.900 58.048 45.629 -26.764 -99.200 -91.000 PHE 467 1.000 59.748 45.293 -18.296 -99.200 -91.000 HIS 470 0.900 63.517 46.819 -26.685 -99.200 -91.000 PHE 472 1.000 65.047 39.314 -18.880 -99.200 -91.000 HIS 481 0.900 61.952 20.697 -2.701 -99.200 -91.000 TYR 508 0.840 66.552 20.984 -11.703 -99.200 -91.000 HIS 512 0.900 73.398 16.196 -7.438 -99.200 -91.000 TRP 514 1.040 74.085 25.735 -10.687 -99.200 -91.000 TRP6 514 1.020 71.897 25.609 -9.850 -99.200 -91.000 TYR 518 0.840 74.765 31.825 -20.920 -99.200 -91.000 TRP 529 1.040 72.253 21.230 -9.222 -99.200 -91.000 TRP6 529 1.020 70.844 19.489 -8.506 -99.200 -91.000 TYR 535 0.840 72.132 25.955 -4.769 -99.200 -91.000 HIS 536 0.900 69.522 36.014 -5.170 -99.200 -91.000 TYR 549 0.840 75.217 37.927 -12.277 -99.200 -91.000 HIS 573 0.900 56.053 31.159 -21.930 -99.200 -91.000 PHE 574 1.000 60.205 37.306 -17.947 -99.200 -91.000 TYR 575 0.840 61.579 28.706 -18.782 -99.200 -91.000 TYR 579 0.840 60.464 23.795 -20.218 -99.200 -91.000 TYR 598 0.840 64.570 44.668 -9.454 -99.200 -91.000 PHE 611 1.000 74.216 35.149 -1.740 -99.200 -91.000 HIS 622 0.900 56.931 41.990 6.679 -99.200 -91.000