============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 68 rings ring int. center anis. iso. TYR 13 0.840 34.352 -8.336 62.033 -99.200 -91.000 TRP 22 1.040 19.199 -16.735 67.796 -99.200 -91.000 TRP6 22 1.020 19.924 -14.608 68.477 -99.200 -91.000 TYR 34 0.840 15.832 -17.453 70.406 -99.200 -91.000 PHE 37 1.000 22.742 -15.832 79.094 -99.200 -91.000 PHE 53 1.000 21.914 -1.605 69.316 -99.200 -91.000 TYR 59 0.840 7.513 1.386 61.091 -99.200 -91.000 HIS 62 0.900 1.100 0.219 65.241 -99.200 -91.000 PHE 63 1.000 1.245 -7.812 61.592 -99.200 -91.000 TYR 64 0.840 2.623 -9.639 66.132 -99.200 -91.000 PHE 71 1.000 -5.879 -14.638 61.727 -99.200 -91.000 HIS 73 0.900 4.204 -17.749 63.714 -99.200 -91.000 PHE 80 1.000 22.075 -8.797 72.620 -99.200 -91.000 TYR 91 0.840 34.701 -8.382 73.444 -99.200 -91.000 PHE 93 1.000 29.684 -12.056 71.876 -99.200 -91.000 TYR 99 0.840 12.000 -23.227 76.166 -99.200 -91.000 PHE 127 1.000 40.706 12.978 50.366 -99.200 -91.000 TYR 161 0.840 28.647 16.220 52.269 -99.200 -91.000 TRP 167 1.040 33.135 4.736 39.128 -99.200 -91.000 TRP6 167 1.020 32.016 3.116 37.816 -99.200 -91.000 TYR 191 0.840 24.286 9.338 37.835 -99.200 -91.000 TYR 195 0.840 24.540 -2.899 35.516 -99.200 -91.000 TYR 198 0.840 21.055 -11.746 33.576 -99.200 -91.000 TYR 200 0.840 22.292 -14.106 29.033 -99.200 -91.000 PHE 223 1.000 35.239 -4.317 42.508 -99.200 -91.000 TRP 239 1.040 11.488 7.975 39.808 -99.200 -91.000 TRP6 239 1.020 10.564 7.963 37.620 -99.200 -91.000 TYR 258 0.840 10.715 9.471 46.592 -99.200 -91.000 HIS 267 0.900 6.536 13.749 28.936 -99.200 -91.000 TYR 291 0.840 10.193 4.166 32.240 -99.200 -91.000 TYR 308 0.840 27.258 -5.157 58.258 -99.200 -91.000 PHE 312 1.000 22.784 1.589 52.779 -99.200 -91.000 PHE 319 1.000 16.162 0.103 35.832 -99.200 -91.000 HIS 320 0.900 15.985 -2.557 38.743 -99.200 -91.000 HIS 328 0.900 30.921 -16.298 46.031 -99.200 -91.000 HIS 337 0.900 15.624 -1.313 51.460 -99.200 -91.000 TYR 340 0.840 3.638 3.492 47.117 -99.200 -91.000 PHE 350 1.000 20.183 -10.111 48.173 -99.200 -91.000 PHE 359 1.000 20.632 -9.064 60.564 -99.200 -91.000 PHE 362 1.000 9.471 1.056 56.829 -99.200 -91.000 PHE 363 1.000 12.973 -4.884 52.495 -99.200 -91.000 PHE 372 1.000 16.176 -13.844 46.843 -99.200 -91.000 TRP 390 1.040 18.130 -17.078 57.839 -99.200 -91.000 TRP6 390 1.020 19.858 -17.050 59.443 -99.200 -91.000 PHE 392 1.000 17.743 -13.284 60.251 -99.200 -91.000 TYR 395 0.840 6.053 -3.199 59.327 -99.200 -91.000 PHE 396 1.000 9.628 -8.206 53.672 -99.200 -91.000 HIS 400 0.900 5.242 -3.391 42.204 -99.200 -91.000 HIS 408 0.900 15.685 -11.331 34.548 -99.200 -91.000 TRP 412 1.040 17.652 -24.815 38.214 -99.200 -91.000 TRP6 412 1.020 15.441 -25.583 38.619 -99.200 -91.000 TYR 424 0.840 -0.515 -2.179 57.829 -99.200 -91.000 PHE 447 1.000 6.274 -16.126 53.129 -99.200 -91.000 TYR 466 0.840 1.067 -17.003 27.984 -99.200 -91.000 TYR 470 0.840 15.875 -14.406 27.084 -99.200 -91.000 PHE 479 1.000 8.093 -21.071 39.776 -99.200 -91.000 TYR 480 0.840 12.485 -29.308 42.042 -99.200 -91.000 PHE 482 1.000 8.599 -22.288 45.652 -99.200 -91.000 TRP 510 1.040 4.577 -31.798 36.083 -99.200 -91.000 TRP6 510 1.020 4.434 -32.720 33.908 -99.200 -91.000 HIS 511 0.900 4.901 -24.542 38.633 -99.200 -91.000 HIS 515 0.900 6.442 -30.638 50.682 -99.200 -91.000 PHE 537 1.000 -1.946 -27.124 48.526 -99.200 -91.000 PHE 542 1.000 -8.662 -21.217 52.385 -99.200 -91.000 TRP 551 1.040 -8.970 -26.330 49.995 -99.200 -91.000 TRP6 551 1.020 -6.709 -25.612 49.879 -99.200 -91.000 HIS 552 0.900 -12.708 -22.806 43.505 -99.200 -91.000 PHE 553 1.000 -6.519 -28.327 45.055 -99.200 -91.000