============================================================================= 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 7 1.000 36.710 -14.630 -14.698 -99.200 -91.000 TYR 12 0.840 31.434 -14.194 -9.979 -99.200 -91.000 PHE 40 1.000 21.329 -12.607 -17.612 -99.200 -91.000 PHE 52 1.000 32.514 -8.604 -18.766 -99.200 -91.000 PHE 61 1.000 41.155 9.047 -20.373 -99.200 -91.000 TYR 65 0.840 30.488 2.553 -20.930 -99.200 -91.000 PHE 66 1.000 31.761 -5.655 -23.979 -99.200 -91.000 PHE 69 1.000 22.358 -2.033 -22.915 -99.200 -91.000 TYR 89 0.840 31.098 0.624 -33.392 -99.200 -91.000 PHE 91 1.000 26.611 -2.701 -32.512 -99.200 -91.000 TRP 98 1.040 11.446 -16.724 -21.126 -99.200 -91.000 TRP6 98 1.020 9.348 -17.308 -20.213 -99.200 -91.000 HIS 101 0.900 8.036 -21.668 -16.792 -99.200 -91.000 PHE 112 1.000 29.157 -9.086 -27.617 -99.200 -91.000 TYR 121 0.840 31.480 -5.403 -32.140 -99.200 -91.000 TYR 124 0.840 24.461 -16.636 -31.313 -99.200 -91.000 PHE 131 1.000 23.315 -7.433 -30.239 -99.200 -91.000 PHE 138 1.000 35.890 -6.238 -33.954 -99.200 -91.000 HIS 162 0.900 28.346 6.144 -13.529 -99.200 -91.000 TYR 163 0.840 25.061 3.111 -16.788 -99.200 -91.000 PHE 175 1.000 35.128 -19.839 -23.731 -99.200 -91.000 PHE 193 1.000 12.385 -19.982 -24.965 -99.200 -91.000 PHE 197 1.000 3.786 -22.471 -35.969 -99.200 -91.000 TYR 207 0.840 10.770 -10.579 -38.924 -99.200 -91.000 PHE 208 1.000 7.231 -17.934 -37.664 -99.200 -91.000 TYR 214 0.840 -10.245 -26.970 -31.067 -99.200 -91.000 TYR 229 0.840 6.624 -15.694 -45.552 -99.200 -91.000 HIS 233 0.900 5.505 -3.168 -40.642 -99.200 -91.000 TYR 245 0.840 1.001 -32.962 -37.055 -99.200 -91.000 TRP 253 1.040 5.013 -28.415 -30.282 -99.200 -91.000 TRP6 253 1.020 2.684 -28.034 -30.480 -99.200 -91.000 PHE 258 1.000 3.792 -22.138 -46.098 -99.200 -91.000 PHE 262 1.000 -3.585 -15.475 -51.660 -99.200 -91.000 TYR 265 0.840 5.198 -9.376 -53.609 -99.200 -91.000 TYR 271 0.840 18.293 -12.131 -40.794 -99.200 -91.000 TRP 272 1.040 10.561 -5.307 -42.818 -99.200 -91.000 TRP6 272 1.020 10.418 -6.366 -44.922 -99.200 -91.000 PHE 289 1.000 -4.366 -16.893 -47.545 -99.200 -91.000 PHE 326 1.000 -18.276 -12.799 -52.158 -99.200 -91.000 HIS 332 0.900 -28.923 -18.166 -56.126 -99.200 -91.000 TYR 333 0.840 -24.730 -12.170 -50.957 -99.200 -91.000 TYR 334 0.840 -23.775 -16.212 -58.728 -99.200 -91.000 PHE 345 1.000 -13.924 -4.528 -59.168 -99.200 -91.000 TYR 347 0.840 -15.430 -9.499 -67.543 -99.200 -91.000 TYR 356 0.840 -23.242 -14.102 -67.279 -99.200 -91.000 TYR 366 0.840 -10.259 -14.807 -70.219 -99.200 -91.000 TYR 372 0.840 -11.232 -18.686 -54.598 -99.200 -91.000 TYR 386 0.840 5.541 -8.151 -58.403 -99.200 -91.000 PHE 390 1.000 14.065 -3.586 -46.633 -99.200 -91.000 HIS 399 0.900 7.008 -8.507 -62.355 -99.200 -91.000 PHE 409 1.000 -8.585 -13.497 -53.148 -99.200 -91.000 TYR 410 0.840 -1.272 -14.569 -56.905 -99.200 -91.000 PHE 415 1.000 -10.990 -11.771 -66.526 -99.200 -91.000 TYR 422 0.840 -12.802 -10.684 -50.820 -99.200 -91.000 TRP 435 1.040 -3.923 -27.437 -42.928 -99.200 -91.000 TRP6 435 1.020 -5.743 -27.383 -41.421 -99.200 -91.000 PHE 438 1.000 -8.030 -19.406 -50.529 -99.200 -91.000 PHE 444 1.000 -21.231 -15.108 -43.206 -99.200 -91.000 HIS 449 0.900 -20.104 -4.447 -43.225 -99.200 -91.000 TYR 453 0.840 -11.373 -6.582 -40.564 -99.200 -91.000 PHE 470 1.000 -14.220 -21.153 -36.787 -99.200 -91.000 TYR 473 0.840 -12.298 -7.588 -35.160 -99.200 -91.000 TYR 480 0.840 -20.883 -14.187 -31.072 -99.200 -91.000 TRP 490 1.040 -19.627 -21.356 -42.415 -99.200 -91.000 TRP6 490 1.020 -18.842 -21.890 -40.257 -99.200 -91.000 PHE 499 1.000 -16.903 -1.506 -26.337 -99.200 -91.000 PHE 519 1.000 -14.751 -14.816 -20.524 -99.200 -91.000 PHE 520 1.000 -16.881 -8.013 -26.211 -99.200 -91.000 TYR 529 0.840 -18.959 -10.621 -18.146 -99.200 -91.000 TRP 539 1.040 -24.799 -13.841 -29.090 -99.200 -91.000 TRP6 539 1.020 -23.135 -15.013 -27.891 -99.200 -91.000 TYR 544 0.840 -17.287 -2.976 -20.229 -99.200 -91.000 TYR 553 0.840 -2.450 -0.302 -27.110 -99.200 -91.000 TYR 562 0.840 -8.229 -27.734 -16.096 -99.200 -91.000 TRP 602 1.040 -12.902 -13.282 -13.471 -99.200 -91.000 TRP6 602 1.020 -12.484 -14.879 -15.167 -99.200 -91.000 TYR 604 0.840 -6.796 -20.153 -7.027 -99.200 -91.000 HIS 605 0.900 -5.757 -11.992 -11.285 -99.200 -91.000 TYR 606 0.840 1.901 -18.852 -13.697 -99.200 -91.000 TYR 613 0.840 11.646 -9.303 -18.336 -99.200 -91.000 TYR 615 0.840 1.026 -13.424 -22.089 -99.200 -91.000 TYR 617 0.840 -3.246 -10.130 -30.984 -99.200 -91.000 HIS 626 0.900 -7.127 -33.966 -17.281 -99.200 -91.000 HIS 627 0.900 1.213 -31.301 -17.420 -99.200 -91.000 PHE 632 1.000 4.293 -16.611 -23.741 -99.200 -91.000 TYR 635 0.840 6.408 -8.905 -30.458 -99.200 -91.000 TRP 638 1.040 -0.350 -0.272 -29.922 -99.200 -91.000 TRP6 638 1.020 -2.227 -0.757 -31.258 -99.200 -91.000 HIS 644 0.900 9.497 -4.762 -38.468 -99.200 -91.000 TYR 651 0.840 3.610 -25.479 -25.839 -99.200 -91.000