============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 92 rings ring int. center anis. iso. TYR 4 0.840 -61.218 56.390 70.628 -99.200 -91.000 HIS 13 0.900 -72.255 57.729 80.464 -99.200 -91.000 HIS 18 0.900 -72.122 67.118 84.308 -99.200 -91.000 PHE 27 1.000 -65.289 61.812 65.407 -99.200 -91.000 PHE 28 1.000 -63.269 69.220 68.010 -99.200 -91.000 PHE 37 1.000 -49.225 58.736 66.489 -99.200 -91.000 PHE 48 1.000 -43.525 59.218 70.210 -99.200 -91.000 PHE 64 1.000 -59.119 68.214 72.821 -99.200 -91.000 TYR 67 0.840 -53.111 74.983 74.809 -99.200 -91.000 PHE 80 1.000 -63.841 73.222 75.426 -99.200 -91.000 PHE 91 1.000 -54.831 61.729 86.601 -99.200 -91.000 TYR 95 0.840 -52.329 52.538 89.697 -99.200 -91.000 HIS 102 0.900 -42.570 65.945 89.111 -99.200 -91.000 TYR 126 0.840 -52.667 66.425 88.215 -99.200 -91.000 PHE 137 1.000 -49.538 77.982 92.823 -99.200 -91.000 PHE 146 1.000 -39.581 69.377 101.962 -99.200 -91.000 PHE 160 1.000 -29.558 76.052 94.419 -99.200 -91.000 TYR 169 0.840 -23.914 75.367 79.528 -99.200 -91.000 PHE 170 1.000 -32.338 77.175 75.049 -99.200 -91.000 TYR 177 0.840 -41.409 77.878 77.582 -99.200 -91.000 TYR 180 0.840 -42.060 70.550 85.433 -99.200 -91.000 HIS 181 0.900 -46.513 75.875 77.652 -99.200 -91.000 PHE 190 1.000 -38.235 88.919 87.152 -99.200 -91.000 PHE 209 1.000 -24.248 88.437 75.837 -99.200 -91.000 TRP 218 1.040 -32.783 81.947 71.176 -99.200 -91.000 TRP6 218 1.020 -30.678 82.035 72.245 -99.200 -91.000 TYR 230 0.840 -19.030 81.173 70.136 -99.200 -91.000 HIS 248 0.900 -34.929 72.425 87.463 -99.200 -91.000 TYR 249 0.840 -35.385 77.691 96.434 -99.200 -91.000 PHE 258 1.000 -43.732 74.093 101.727 -99.200 -91.000 TYR 266 0.840 -40.669 72.798 106.085 -99.200 -91.000 HIS 273 0.900 -18.540 73.564 91.810 -99.200 -91.000 TRP 289 1.040 -43.824 82.384 94.544 -99.200 -91.000 TRP6 289 1.020 -45.845 81.263 95.060 -99.200 -91.000 PHE 292 1.000 -38.709 83.311 93.222 -99.200 -91.000 PHE 293 1.000 -41.531 87.553 89.703 -99.200 -91.000 PHE 304 1.000 -25.594 90.676 81.462 -99.200 -91.000 PHE 305 1.000 -22.675 94.131 84.334 -99.200 -91.000 TYR 311 0.840 -16.663 85.966 75.109 -99.200 -91.000 TYR 314 0.840 -6.485 82.865 76.258 -99.200 -91.000 TYR 352 0.840 1.787 63.366 86.869 -99.200 -91.000 HIS 359 0.900 10.144 72.579 81.565 -99.200 -91.000 TYR 387 0.840 -2.599 67.906 72.918 -99.200 -91.000 PHE 409 1.000 -2.414 48.019 94.833 -99.200 -91.000 PHE 416 1.000 -3.148 59.271 84.958 -99.200 -91.000 PHE 420 1.000 -9.016 68.551 77.589 -99.200 -91.000 PHE 427 1.000 -16.893 79.640 84.885 -99.200 -91.000 HIS 428 0.900 -13.736 78.304 90.409 -99.200 -91.000 HIS 430 0.900 -3.009 80.494 88.640 -99.200 -91.000 PHE 450 1.000 -29.901 93.553 98.128 -99.200 -91.000 TYR 460 0.840 -21.970 75.200 105.865 -99.200 -91.000 PHE 463 1.000 -9.982 77.703 99.827 -99.200 -91.000 TRP 490 1.040 -18.459 69.364 97.016 -99.200 -91.000 TRP6 490 1.020 -20.116 70.491 95.757 -99.200 -91.000 PHE 496 1.000 -23.486 71.466 103.621 -99.200 -91.000 HIS 500 0.900 -33.003 63.002 103.582 -99.200 -91.000 PHE 504 1.000 -32.984 72.798 94.633 -99.200 -91.000 HIS 517 0.900 -24.246 58.749 97.158 -99.200 -91.000 TYR 541 0.840 -32.650 60.889 89.901 -99.200 -91.000 PHE 543 1.000 -38.085 58.971 91.998 -99.200 -91.000 TYR 1636 0.840 -43.056 -39.788 68.300 -99.200 -91.000 TRP 1646 1.040 -47.337 -41.448 70.948 -99.200 -91.000 TRP6 1646 1.020 -49.003 -42.521 69.657 -99.200 -91.000 HIS 1652 0.900 -44.532 -53.288 78.008 -99.200 -91.000 PHE 1653 1.000 -47.896 -53.066 72.022 -99.200 -91.000 TYR 1657 0.840 -47.222 -60.289 70.312 -99.200 -91.000 PHE 1659 1.000 -47.376 -54.882 67.604 -99.200 -91.000 HIS 1675 0.900 -44.082 -61.412 58.809 -99.200 -91.000 PHE 1676 1.000 -45.288 -60.087 66.035 -99.200 -91.000 TYR 1688 0.840 -42.647 -66.138 67.357 -99.200 -91.000 PHE 1693 1.000 -49.064 -71.932 73.905 -99.200 -91.000 PHE 1707 1.000 -55.148 -69.314 64.556 -99.200 -91.000 HIS 1713 0.900 -41.336 -76.889 67.679 -99.200 -91.000 TYR 1717 0.840 -51.282 -65.257 64.629 -99.200 -91.000 PHE 1719 1.000 -50.620 -60.196 65.347 -99.200 -91.000 PHE 1731 1.000 -52.087 -54.888 65.721 -99.200 -91.000 PHE 1744 1.000 -55.025 -35.735 81.119 -99.200 -91.000 PHE 1759 1.000 -61.460 -38.590 85.936 -99.200 -91.000 HIS 1762 0.900 -68.749 -45.172 72.456 -99.200 -91.000 TYR 1767 0.840 -60.126 -49.577 79.120 -99.200 -91.000 PHE 1787 1.000 -51.768 -56.771 71.728 -99.200 -91.000 TYR 1788 0.840 -55.271 -60.672 78.343 -99.200 -91.000 TYR 1807 0.840 -72.044 -63.653 66.606 -99.200 -91.000 PHE 1821 1.000 -90.832 -46.456 66.629 -99.200 -91.000 TYR 1828 0.840 -92.966 -57.751 72.526 -99.200 -91.000 TRP 1839 1.040 -71.377 -49.177 72.540 -99.200 -91.000 TRP6 1839 1.020 -71.008 -50.526 74.459 -99.200 -91.000 TYR 1846 0.840 -81.717 -44.820 70.474 -99.200 -91.000 TYR 1853 0.840 -81.062 -65.844 63.308 -99.200 -91.000 PHE 1871 1.000 -97.804 -46.819 70.765 -99.200 -91.000 HIS 1894 0.900 -75.667 -66.683 52.003 -99.200 -91.000 PHE 1896 1.000 -71.737 -69.006 57.181 -99.200 -91.000