============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 99 rings ring int. center anis. iso. TYR 5 0.840 -21.766 32.146 -26.222 -99.200 -91.000 PHE 9 1.000 -35.003 27.704 -25.968 -99.200 -91.000 TRP 21 1.040 -42.617 31.937 -20.704 -99.200 -91.000 TRP6 21 1.020 -41.499 33.317 -19.135 -99.200 -91.000 TYR 23 0.840 -33.260 34.911 -26.190 -99.200 -91.000 TYR 25 0.840 -26.764 35.077 -25.971 -99.200 -91.000 HIS 31 0.900 -20.008 33.552 -15.317 -99.200 -91.000 TYR 34 0.840 -26.699 39.248 -18.899 -99.200 -91.000 PHE 43 1.000 -31.224 30.471 -28.140 -99.200 -91.000 TRP 46 1.040 -26.095 34.507 -29.862 -99.200 -91.000 TRP6 46 1.020 -26.107 32.525 -28.596 -99.200 -91.000 TYR 55 0.840 -21.848 22.573 -23.159 -99.200 -91.000 PHE 56 1.000 -30.820 25.489 -24.959 -99.200 -91.000 HIS 57 0.900 -28.930 20.744 -16.025 -99.200 -91.000 PHE 61 1.000 -39.470 21.456 -21.607 -99.200 -91.000 PHE 65 1.000 -40.640 24.131 -26.209 -99.200 -91.000 TRP 69 1.040 -36.851 29.237 -35.261 -99.200 -91.000 TRP6 69 1.020 -34.986 29.297 -36.709 -99.200 -91.000 PHE 75 1.000 -31.325 25.835 -40.805 -99.200 -91.000 TRP 77 1.040 -31.601 14.227 -38.608 -99.200 -91.000 TRP6 77 1.020 -30.595 12.391 -39.691 -99.200 -91.000 TYR 86 0.840 -32.672 19.070 -37.699 -99.200 -91.000 TRP 96 1.040 -33.800 14.390 -27.352 -99.200 -91.000 TRP6 96 1.020 -34.455 16.069 -28.879 -99.200 -91.000 TYR 97 0.840 -26.252 10.780 -25.513 -99.200 -91.000 TYR 105 0.840 -18.667 21.894 -44.745 -99.200 -91.000 HIS 112 0.900 -19.977 22.830 -36.616 -99.200 -91.000 TYR 116 0.840 -21.743 19.400 -27.809 -99.200 -91.000 PHE 124 1.000 -25.762 15.426 -9.829 -99.200 -91.000 PHE 133 1.000 -20.440 21.171 -9.151 -99.200 -91.000 TYR 144 0.840 -45.072 26.596 -10.810 -99.200 -91.000 HIS 145 0.900 -49.780 27.912 -11.117 -99.200 -91.000 TYR 152 0.840 -44.811 37.862 -19.608 -99.200 -91.000 TYR 159 0.840 -32.530 40.507 -17.511 -99.200 -91.000 TYR 161 0.840 -36.843 33.596 -9.520 -99.200 -91.000 PHE 177 1.000 -16.805 22.313 -19.828 -99.200 -91.000 PHE 194 1.000 -8.954 1.487 -17.190 -99.200 -91.000 PHE 203 1.000 -9.082 0.542 -23.222 -99.200 -91.000 PHE 207 1.000 -9.005 -3.947 -20.750 -99.200 -91.000 TYR 220 0.840 -25.595 -14.301 -29.126 -99.200 -91.000 TYR 222 0.840 -23.587 -6.878 -20.191 -99.200 -91.000 PHE 226 1.000 -31.238 -13.723 -7.509 -99.200 -91.000 TRP 228 1.040 -36.085 -15.037 -5.845 -99.200 -91.000 TRP6 228 1.020 -35.539 -15.619 -3.628 -99.200 -91.000 PHE 233 1.000 -40.535 -13.594 4.102 -99.200 -91.000 PHE 244 1.000 -26.644 -7.869 6.827 -99.200 -91.000 TYR 250 0.840 -22.639 -4.609 -11.259 -99.200 -91.000 TYR 255 0.840 -8.934 -2.379 -5.381 -99.200 -91.000 TYR 261 0.840 -4.806 -10.441 -20.362 -99.200 -91.000 PHE 267 1.000 -14.947 -23.503 -25.343 -99.200 -91.000 TYR 271 0.840 -12.385 -23.823 -20.308 -99.200 -91.000 TRP 273 1.040 -7.257 -25.885 -15.926 -99.200 -91.000 TRP6 273 1.020 -8.040 -23.775 -15.190 -99.200 -91.000 TYR 277 0.840 -6.076 -18.174 -24.233 -99.200 -91.000 HIS 280 0.900 -15.562 -22.069 -19.486 -99.200 -91.000 HIS 283 0.900 -25.088 -22.363 -27.764 -99.200 -91.000 PHE 288 1.000 -33.830 -24.439 -16.187 -99.200 -91.000 TYR 294 0.840 -28.834 -25.566 -3.249 -99.200 -91.000 PHE 305 1.000 -41.556 -22.860 -25.318 -99.200 -91.000 TYR 306 0.840 -38.992 -21.068 -20.001 -99.200 -91.000 TYR 311 0.840 -34.164 -14.408 -11.196 -99.200 -91.000 TRP 323 1.040 -25.257 -18.471 -26.294 -99.200 -91.000 TRP6 323 1.020 -23.305 -18.705 -27.626 -99.200 -91.000 HIS 335 0.900 -28.379 -21.656 -6.012 -99.200 -91.000 TYR 336 0.840 -31.825 -23.786 -11.378 -99.200 -91.000 TYR 339 0.840 -33.209 -33.598 -14.827 -99.200 -91.000 TYR 343 0.840 -21.290 -29.355 -21.039 -99.200 -91.000 PHE 349 1.000 -13.468 -14.141 -23.284 -99.200 -91.000 PHE 356 1.000 -10.970 -2.602 -14.858 -99.200 -91.000 PHE 359 1.000 -11.593 5.141 -13.228 -99.200 -91.000 TRP 363 1.040 -12.399 8.651 -10.526 -99.200 -91.000 TRP6 363 1.020 -13.337 10.826 -10.466 -99.200 -91.000 TYR 365 0.840 -8.865 10.412 -0.333 -99.200 -91.000 TYR 386 0.840 -21.238 -2.812 -15.522 -99.200 -91.000 PHE 389 1.000 -13.324 -1.798 -19.628 -99.200 -91.000 TYR 401 0.840 -41.991 12.016 -38.701 -99.200 -91.000 PHE 410 1.000 -38.427 12.723 -32.001 -99.200 -91.000 TYR 422 0.840 -11.847 -7.458 -23.559 -99.200 -91.000 PHE 428 1.000 -16.002 -14.123 -17.631 -99.200 -91.000 TRP 432 1.040 -15.618 -12.892 -11.114 -99.200 -91.000 TRP6 432 1.020 -15.224 -14.794 -9.776 -99.200 -91.000 TYR 435 0.840 -19.241 -17.107 -6.451 -99.200 -91.000 TYR 445 0.840 -33.817 -21.683 1.105 -99.200 -91.000 TYR 450 0.840 -36.533 -7.120 -3.290 -99.200 -91.000 HIS 457 0.900 -34.193 -5.504 0.877 -99.200 -91.000 TYR 478 0.840 -14.854 -7.205 3.612 -99.200 -91.000 TRP 479 1.040 -22.352 -9.096 1.451 -99.200 -91.000 TRP6 479 1.020 -24.258 -8.881 0.091 -99.200 -91.000 HIS 481 0.900 -27.622 -3.953 10.322 -99.200 -91.000 PHE 485 1.000 -37.498 -4.698 7.146 -99.200 -91.000 TYR 490 0.840 -39.426 -6.403 1.072 -99.200 -91.000 TYR 496 0.840 -37.862 -2.473 -1.322 -99.200 -91.000 TYR 501 0.840 -36.599 -0.230 14.515 -99.200 -91.000 TYR 517 0.840 -37.075 3.007 17.783 -99.200 -91.000 PHE 522 1.000 -44.247 4.658 3.947 -99.200 -91.000 PHE 539 1.000 -45.937 -0.544 6.224 -99.200 -91.000 PHE 542 1.000 -46.085 -0.192 -1.986 -99.200 -91.000 PHE 546 1.000 -50.747 4.636 -4.626 -99.200 -91.000 PHE 568 1.000 -46.739 3.895 -10.847 -99.200 -91.000