============================================================================= 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 1.000 136.083 14.350 80.613 -99.200 -91.000 TYR 11 0.840 135.127 16.388 71.527 -99.200 -91.000 PHE 19 1.000 130.954 22.702 73.882 -99.200 -91.000 PHE 21 1.000 119.589 24.238 77.048 -99.200 -91.000 PHE 25 1.000 126.877 10.677 68.351 -99.200 -91.000 HIS 26 0.900 126.882 17.206 60.018 -99.200 -91.000 HIS 30 0.900 134.735 13.534 51.818 -99.200 -91.000 PHE 54 1.000 131.382 26.651 70.323 -99.200 -91.000 TRP 58 1.040 136.546 9.697 67.489 -99.200 -91.000 TRP6 58 1.020 136.126 9.887 69.808 -99.200 -91.000 PHE 70 1.000 124.852 28.776 62.189 -99.200 -91.000 PHE 87 1.000 114.425 43.976 67.923 -99.200 -91.000 TRP 100 1.040 117.816 14.587 56.933 -99.200 -91.000 TRP6 100 1.020 117.757 15.487 54.756 -99.200 -91.000 TRP 110 1.040 113.946 31.365 74.788 -99.200 -91.000 TRP6 110 1.020 115.802 29.989 75.230 -99.200 -91.000 HIS 112 0.900 112.449 38.434 72.507 -99.200 -91.000 TRP 113 1.040 108.762 39.545 63.698 -99.200 -91.000 TRP6 113 1.020 109.975 39.924 61.708 -99.200 -91.000 PHE 131 1.000 120.337 32.017 63.198 -99.200 -91.000 TYR 143 0.840 110.678 26.966 58.600 -99.200 -91.000 TYR 155 0.840 98.355 39.259 66.388 -99.200 -91.000 PHE 160 1.000 94.593 38.719 72.888 -99.200 -91.000 TRP 162 1.040 93.803 31.481 63.326 -99.200 -91.000 TRP6 162 1.020 94.374 29.242 62.802 -99.200 -91.000 TYR 166 0.840 102.535 36.140 72.419 -99.200 -91.000 PHE 171 1.000 111.156 25.180 74.751 -99.200 -91.000 TYR 189 0.840 98.442 28.469 66.517 -99.200 -91.000 TYR 190 0.840 98.073 35.412 74.883 -99.200 -91.000 PHE 191 1.000 102.749 32.353 76.181 -99.200 -91.000 PHE 204 1.000 119.905 25.017 53.382 -99.200 -91.000 TYR 207 0.840 118.005 33.113 54.286 -99.200 -91.000 TRP 214 1.040 111.597 32.949 53.711 -99.200 -91.000 TRP6 214 1.020 112.879 33.667 55.558 -99.200 -91.000 HIS 215 0.900 104.498 34.109 51.408 -99.200 -91.000 PHE 223 1.000 95.265 22.412 61.394 -99.200 -91.000 TYR 230 0.840 94.651 20.241 72.877 -99.200 -91.000 PHE 231 1.000 92.244 28.160 76.481 -99.200 -91.000 TYR 234 0.840 104.132 26.425 78.728 -99.200 -91.000 TRP 235 1.040 100.303 19.650 71.197 -99.200 -91.000 TRP6 235 1.020 100.507 19.873 68.856 -99.200 -91.000 TYR 237 0.840 109.204 22.241 78.005 -99.200 -91.000 PHE 244 1.000 104.865 5.525 67.527 -99.200 -91.000 TYR 253 0.840 105.218 14.991 61.728 -99.200 -91.000 TRP 260 1.040 96.466 18.718 76.655 -99.200 -91.000 TRP6 260 1.020 95.097 17.005 77.531 -99.200 -91.000 TRP 262 1.040 92.791 23.785 84.118 -99.200 -91.000 TRP6 262 1.020 91.370 22.974 82.415 -99.200 -91.000 TYR 273 0.840 97.854 15.482 55.173 -99.200 -91.000 TYR 274 0.840 101.080 19.680 61.910 -99.200 -91.000 HIS 278 0.900 96.009 6.235 72.310 -99.200 -91.000 TYR 288 0.840 107.129 21.015 82.682 -99.200 -91.000 PHE 289 1.000 102.934 11.466 80.348 -99.200 -91.000 HIS 291 0.900 112.173 17.942 80.476 -99.200 -91.000 HIS 304 0.900 109.940 3.116 64.825 -99.200 -91.000 TYR 313 0.840 105.124 9.753 89.659 -99.200 -91.000 TYR 329 0.840 104.766 7.763 83.222 -99.200 -91.000 PHE 331 1.000 102.789 4.975 77.491 -99.200 -91.000 HIS 338 0.900 94.500 -4.453 67.604 -99.200 -91.000 TYR 353 0.840 114.037 18.122 96.032 -99.200 -91.000 PHE 356 1.000 114.809 7.325 85.870 -99.200 -91.000 TYR 371 0.840 115.422 -8.775 72.364 -99.200 -91.000 TYR 380 0.840 120.148 19.337 88.375 -99.200 -91.000 PHE 392 1.000 116.923 2.036 82.806 -99.200 -91.000 PHE 411 1.000 131.584 16.810 82.767 -99.200 -91.000 PHE 417 1.000 126.920 12.795 83.370 -99.200 -91.000 PHE 419 1.000 118.373 20.460 80.230 -99.200 -91.000 TYR 432 0.840 130.522 -3.940 70.008 -99.200 -91.000 TYR 440 0.840 122.306 23.487 81.564 -99.200 -91.000 TYR 448 0.840 130.266 8.472 79.693 -99.200 -91.000