============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. PHE 10 1.000 135.389 13.742 80.918 -99.200 -91.000 TYR 11 0.840 134.631 15.782 71.729 -99.200 -91.000 PHE 19 1.000 130.501 22.039 74.111 -99.200 -91.000 PHE 21 1.000 119.118 23.709 77.136 -99.200 -91.000 PHE 25 1.000 125.811 9.995 68.319 -99.200 -91.000 HIS 26 0.900 126.448 16.526 60.034 -99.200 -91.000 HIS 30 0.900 134.181 12.860 52.142 -99.200 -91.000 PHE 54 1.000 130.912 26.032 70.414 -99.200 -91.000 TRP 58 1.040 136.058 9.132 67.524 -99.200 -91.000 TRP6 58 1.020 135.504 9.216 69.817 -99.200 -91.000 PHE 70 1.000 124.246 28.232 62.227 -99.200 -91.000 PHE 87 1.000 114.017 43.490 68.017 -99.200 -91.000 TRP 100 1.040 117.325 13.923 56.878 -99.200 -91.000 TRP6 100 1.020 117.338 14.991 54.777 -99.200 -91.000 TRP 110 1.040 113.409 30.870 74.827 -99.200 -91.000 TRP6 110 1.020 115.179 29.401 75.318 -99.200 -91.000 HIS 112 0.900 111.974 37.916 72.561 -99.200 -91.000 TRP 113 1.040 108.190 39.011 63.778 -99.200 -91.000 TRP6 113 1.020 109.428 39.383 61.803 -99.200 -91.000 PHE 131 1.000 119.805 31.363 63.313 -99.200 -91.000 TYR 143 0.840 110.180 26.425 58.690 -99.200 -91.000 TYR 155 0.840 97.857 38.696 66.314 -99.200 -91.000 PHE 160 1.000 94.236 38.512 72.467 -99.200 -91.000 TRP 162 1.040 93.462 30.845 63.271 -99.200 -91.000 TRP6 162 1.020 94.076 28.595 62.866 -99.200 -91.000 TYR 166 0.840 101.984 35.493 72.393 -99.200 -91.000 PHE 171 1.000 110.602 24.660 74.876 -99.200 -91.000 TYR 189 0.840 97.924 27.894 66.416 -99.200 -91.000 TYR 190 0.840 97.465 34.863 74.794 -99.200 -91.000 PHE 191 1.000 102.121 31.994 76.248 -99.200 -91.000 PHE 204 1.000 119.616 24.384 53.450 -99.200 -91.000 TYR 207 0.840 117.491 32.570 54.468 -99.200 -91.000 TRP 214 1.040 111.129 32.345 53.549 -99.200 -91.000 TRP6 214 1.020 112.244 32.970 55.529 -99.200 -91.000 HIS 215 0.900 103.909 33.545 51.298 -99.200 -91.000 PHE 223 1.000 94.776 21.629 61.571 -99.200 -91.000 TYR 230 0.840 94.070 19.917 73.024 -99.200 -91.000 PHE 231 1.000 91.882 27.800 76.423 -99.200 -91.000 TYR 234 0.840 103.529 25.805 78.833 -99.200 -91.000 TRP 235 1.040 99.769 19.116 71.171 -99.200 -91.000 TRP6 235 1.020 100.138 19.415 68.866 -99.200 -91.000 TYR 237 0.840 108.710 21.584 78.127 -99.200 -91.000 PHE 244 1.000 104.137 5.064 67.536 -99.200 -91.000 TYR 253 0.840 104.403 14.761 62.017 -99.200 -91.000 TRP 260 1.040 95.776 18.277 76.751 -99.200 -91.000 TRP6 260 1.020 94.441 16.527 77.635 -99.200 -91.000 TRP 262 1.040 92.326 23.535 84.092 -99.200 -91.000 TRP6 262 1.020 90.810 22.681 82.493 -99.200 -91.000 TYR 273 0.840 97.060 14.901 55.271 -99.200 -91.000 TYR 274 0.840 100.494 18.999 61.931 -99.200 -91.000 HIS 278 0.900 95.803 5.827 72.560 -99.200 -91.000 TYR 288 0.840 106.483 20.454 82.868 -99.200 -91.000 PHE 289 1.000 102.237 10.913 80.476 -99.200 -91.000 HIS 291 0.900 111.485 17.445 80.626 -99.200 -91.000 HIS 304 0.900 109.495 2.943 65.031 -99.200 -91.000 TYR 313 0.840 104.473 9.204 89.934 -99.200 -91.000 TYR 329 0.840 104.103 7.185 83.355 -99.200 -91.000 PHE 331 1.000 102.159 4.574 77.540 -99.200 -91.000 HIS 338 0.900 93.465 -4.948 68.037 -99.200 -91.000 TYR 353 0.840 113.488 17.579 96.212 -99.200 -91.000 PHE 356 1.000 114.109 6.736 85.896 -99.200 -91.000 TYR 371 0.840 114.569 -9.300 72.374 -99.200 -91.000 TYR 380 0.840 119.477 18.719 88.555 -99.200 -91.000 PHE 392 1.000 116.182 1.499 83.028 -99.200 -91.000 PHE 411 1.000 130.988 16.326 82.952 -99.200 -91.000 PHE 417 1.000 126.418 12.211 83.430 -99.200 -91.000 PHE 419 1.000 118.064 19.943 80.180 -99.200 -91.000 TYR 432 0.840 129.866 -4.485 70.088 -99.200 -91.000 TYR 440 0.840 121.804 22.847 81.655 -99.200 -91.000 TYR 448 0.840 129.639 7.867 79.763 -99.200 -91.000