============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 82 rings ring int. center anis. iso. PHE 14 1.000 42.201 -12.404 64.595 -99.200 -91.000 PHE 23 1.000 56.443 -15.115 72.604 -99.200 -91.000 HIS 36 0.900 46.450 -3.415 75.299 -99.200 -91.000 PHE 38 1.000 44.429 -10.600 69.114 -99.200 -91.000 TYR 58 0.840 52.646 -11.408 71.277 -99.200 -91.000 PHE 62 1.000 50.714 3.895 73.319 -99.200 -91.000 PHE 66 1.000 57.694 -9.258 71.745 -99.200 -91.000 TYR 73 0.840 44.367 -22.782 59.680 -99.200 -91.000 TRP 81 1.040 37.274 -18.504 62.953 -99.200 -91.000 TRP6 81 1.020 37.956 -17.427 60.963 -99.200 -91.000 TYR 111 0.840 53.508 -15.370 46.786 -99.200 -91.000 PHE 117 1.000 59.678 -0.671 61.338 -99.200 -91.000 TRP 124 1.040 56.278 4.243 58.685 -99.200 -91.000 TRP6 124 1.020 56.728 4.094 56.355 -99.200 -91.000 HIS 127 0.900 62.208 4.537 62.374 -99.200 -91.000 TRP 133 1.040 62.087 -0.961 56.667 -99.200 -91.000 TRP6 133 1.020 63.451 -0.746 54.739 -99.200 -91.000 TRP 157 1.040 52.209 -19.371 58.306 -99.200 -91.000 TRP6 157 1.020 51.388 -17.803 56.746 -99.200 -91.000 PHE 167 1.000 63.554 1.369 49.587 -99.200 -91.000 PHE 171 1.000 62.224 4.337 44.258 -99.200 -91.000 PHE 179 1.000 59.852 -1.852 50.347 -99.200 -91.000 TYR 196 0.840 53.127 -7.677 48.270 -99.200 -91.000 PHE 208 1.000 58.064 8.409 47.143 -99.200 -91.000 TYR 213 0.840 56.503 -4.703 37.866 -99.200 -91.000 TRP 221 1.040 59.530 -9.302 45.136 -99.200 -91.000 TRP6 221 1.020 57.174 -9.231 45.035 -99.200 -91.000 PHE 223 1.000 60.907 -1.200 45.079 -99.200 -91.000 PHE 230 1.000 57.500 13.997 47.386 -99.200 -91.000 TRP 240 1.040 37.083 -0.581 36.395 -99.200 -91.000 TRP6 240 1.020 35.291 -1.752 37.411 -99.200 -91.000 TYR 258 0.840 47.851 9.550 41.969 -99.200 -91.000 TRP 267 1.040 51.587 5.346 39.281 -99.200 -91.000 TRP6 267 1.020 51.140 5.247 41.605 -99.200 -91.000 HIS 276 0.900 41.198 15.640 45.090 -99.200 -91.000 TRP 278 1.040 34.842 7.032 49.184 -99.200 -91.000 TRP6 278 1.020 35.372 5.884 47.192 -99.200 -91.000 PHE 293 1.000 39.677 0.861 45.181 -99.200 -91.000 PHE 306 1.000 37.432 3.717 50.043 -99.200 -91.000 HIS 308 0.900 38.167 6.446 55.280 -99.200 -91.000 TRP 316 1.040 42.998 7.339 68.580 -99.200 -91.000 TRP6 316 1.020 43.592 9.400 69.632 -99.200 -91.000 HIS 322 0.900 28.511 4.913 56.139 -99.200 -91.000 TRP 324 1.040 30.616 5.099 50.175 -99.200 -91.000 TRP6 324 1.020 31.921 5.402 52.133 -99.200 -91.000 PHE 332 1.000 23.476 1.624 47.400 -99.200 -91.000 TYR 346 0.840 45.008 1.041 59.982 -99.200 -91.000 TYR 351 0.840 30.442 -11.956 46.437 -99.200 -91.000 TYR 357 0.840 31.825 -14.463 54.902 -99.200 -91.000 HIS 360 0.900 34.429 -3.585 61.848 -99.200 -91.000 TYR 368 0.840 43.104 0.051 68.713 -99.200 -91.000 PHE 372 1.000 33.919 -14.137 59.974 -99.200 -91.000 TRP 389 1.040 23.689 0.816 39.772 -99.200 -91.000 TRP6 389 1.020 25.809 0.507 40.809 -99.200 -91.000 HIS 395 0.900 13.775 0.781 29.119 -99.200 -91.000 PHE 424 1.000 16.714 8.783 33.226 -99.200 -91.000 HIS 427 0.900 6.265 8.894 36.460 -99.200 -91.000 TRP 434 1.040 13.188 14.199 39.745 -99.200 -91.000 TRP6 434 1.020 13.528 16.155 38.473 -99.200 -91.000 TYR 438 0.840 21.507 4.384 36.151 -99.200 -91.000 PHE 457 1.000 11.067 22.252 39.311 -99.200 -91.000 TRP 466 1.040 21.313 14.881 40.977 -99.200 -91.000 TRP6 466 1.020 21.284 14.274 38.688 -99.200 -91.000 TYR 477 0.840 26.270 12.923 41.196 -99.200 -91.000 PHE 479 1.000 30.786 12.841 37.688 -99.200 -91.000 TYR 482 0.840 39.517 15.732 34.004 -99.200 -91.000 PHE 484 1.000 29.054 19.677 33.908 -99.200 -91.000 TYR 520 0.840 12.961 30.855 31.824 -99.200 -91.000 TRP 526 1.040 16.949 29.208 24.046 -99.200 -91.000 TRP6 526 1.020 15.756 28.112 25.775 -99.200 -91.000 TYR 530 0.840 28.242 30.048 26.615 -99.200 -91.000 TRP 541 1.040 12.857 31.016 25.152 -99.200 -91.000 TRP6 541 1.020 10.850 31.382 26.390 -99.200 -91.000 HIS 544 0.900 2.180 27.617 27.163 -99.200 -91.000 TYR 547 0.840 12.183 25.133 22.927 -99.200 -91.000 HIS 548 0.900 17.952 16.651 24.311 -99.200 -91.000 TYR 561 0.840 26.024 21.048 22.016 -99.200 -91.000 HIS 585 0.900 23.428 24.202 43.618 -99.200 -91.000 PHE 586 1.000 25.802 18.766 37.918 -99.200 -91.000 TYR 587 0.840 21.469 26.511 37.932 -99.200 -91.000 TYR 610 0.840 25.198 10.483 29.585 -99.200 -91.000 PHE 623 1.000 16.669 17.378 18.486 -99.200 -91.000