============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. TYR 4 0.840 32.774 -17.640 32.313 -99.200 -91.000 TYR 18 0.840 35.626 -24.351 27.409 -99.200 -91.000 PHE 21 1.000 43.265 -13.886 27.717 -99.200 -91.000 PHE 26 1.000 39.570 -16.865 28.435 -99.200 -91.000 TYR 35 0.840 44.820 -30.708 28.198 -99.200 -91.000 PHE 68 1.000 58.363 -4.853 23.718 -99.200 -91.000 TRP 73 1.040 52.934 -4.109 28.960 -99.200 -91.000 TRP6 73 1.020 51.715 -3.991 30.980 -99.200 -91.000 TYR 86 0.840 48.883 -2.425 45.039 -99.200 -91.000 HIS 95 0.900 37.500 -12.295 40.552 -99.200 -91.000 TYR 111 0.840 39.350 -22.701 50.265 -99.200 -91.000 HIS 118 0.900 49.116 -24.013 46.355 -99.200 -91.000 PHE 126 1.000 50.747 -10.904 38.822 -99.200 -91.000 TYR 128 0.840 59.216 -7.390 45.727 -99.200 -91.000 PHE 129 1.000 58.867 -9.202 41.099 -99.200 -91.000 TRP 132 1.040 61.321 -4.273 42.696 -99.200 -91.000 TRP6 132 1.020 63.128 -2.811 43.184 -99.200 -91.000 TRP 169 1.040 53.701 -31.290 37.299 -99.200 -91.000 TRP6 169 1.020 53.941 -32.443 39.354 -99.200 -91.000 TYR 171 0.840 54.009 -24.674 45.806 -99.200 -91.000 TRP 178 1.040 56.691 -17.210 43.006 -99.200 -91.000 TRP6 178 1.020 58.289 -18.779 43.769 -99.200 -91.000 PHE 205 1.000 47.372 -14.004 35.639 -99.200 -91.000 HIS 236 0.900 57.589 -16.991 16.816 -99.200 -91.000 PHE 244 1.000 61.721 -26.013 31.485 -99.200 -91.000 HIS 253 0.900 64.940 -30.587 22.776 -99.200 -91.000 PHE 279 1.000 75.366 -29.641 62.574 -99.200 -91.000 PHE 296 1.000 56.195 -35.860 55.803 -99.200 -91.000 PHE 297 1.000 54.028 -25.537 52.314 -99.200 -91.000 PHE 310 1.000 73.101 -35.704 54.507 -99.200 -91.000 HIS 316 0.900 68.531 -41.932 62.889 -99.200 -91.000 PHE 319 1.000 64.168 -35.513 62.853 -99.200 -91.000 HIS 342 0.900 49.777 -36.019 52.433 -99.200 -91.000 HIS 347 0.900 50.851 -35.356 37.325 -99.200 -91.000 HIS 350 0.900 54.754 -36.786 41.568 -99.200 -91.000 TYR 357 0.840 62.210 -41.686 45.390 -99.200 -91.000 PHE 380 1.000 44.627 -40.150 40.357 -99.200 -91.000 PHE 381 1.000 43.552 -38.206 48.640 -99.200 -91.000 PHE 382 1.000 53.569 -42.497 48.165 -99.200 -91.000 PHE 387 1.000 62.126 -45.430 51.911 -99.200 -91.000 HIS 393 0.900 75.007 -47.712 48.418 -99.200 -91.000 TYR 395 0.840 66.107 -44.008 41.874 -99.200 -91.000 PHE 402 1.000 58.166 -31.498 42.257 -99.200 -91.000 PHE 411 1.000 75.332 -34.805 61.265 -99.200 -91.000 PHE 428 1.000 68.857 -32.635 41.181 -99.200 -91.000 PHE 435 1.000 65.636 -27.621 60.808 -99.200 -91.000 TYR 444 0.840 82.802 -24.455 58.361 -99.200 -91.000 PHE 455 1.000 64.617 -22.190 53.077 -99.200 -91.000 TYR 459 0.840 63.922 -26.854 53.783 -99.200 -91.000 PHE 468 1.000 63.258 -21.113 44.078 -99.200 -91.000 PHE 471 1.000 74.251 -20.971 44.120 -99.200 -91.000 PHE 476 1.000 71.229 -20.905 33.133 -99.200 -91.000 TYR 488 0.840 61.230 -12.211 32.997 -99.200 -91.000 PHE 496 1.000 74.142 11.725 25.517 -99.200 -91.000 TYR 498 0.840 79.186 17.014 27.592 -99.200 -91.000