============================================================================= 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. PHE 3 1.000 -50.932 93.051 67.765 -99.200 -91.000 PHE 7 1.000 -51.513 87.429 65.304 -99.200 -91.000 PHE 21 1.000 -46.913 77.276 62.149 -99.200 -91.000 TYR 25 0.840 -35.658 76.665 61.769 -99.200 -91.000 HIS 26 0.900 -35.983 75.231 56.184 -99.200 -91.000 TYR 34 0.840 -27.654 88.743 51.947 -99.200 -91.000 TYR 46 0.840 -17.590 101.208 54.472 -99.200 -91.000 HIS 50 0.900 -18.830 104.802 57.148 -99.200 -91.000 TYR 54 0.840 -33.091 103.153 56.008 -99.200 -91.000 TYR 59 0.840 -39.839 109.096 63.797 -99.200 -91.000 TYR 60 0.840 -32.126 107.997 65.897 -99.200 -91.000 PHE 67 1.000 -42.646 96.182 65.518 -99.200 -91.000 PHE 95 1.000 -50.331 82.366 63.431 -99.200 -91.000 TRP 106 1.040 -41.256 92.851 58.398 -99.200 -91.000 TRP6 106 1.020 -43.068 94.268 59.078 -99.200 -91.000 TYR 107 0.840 -35.830 94.396 65.001 -99.200 -91.000 TYR 117 0.840 -31.073 103.964 51.221 -99.200 -91.000 TYR 120 0.840 -29.322 108.819 49.505 -99.200 -91.000 TRP 131 1.040 -37.959 100.961 41.069 -99.200 -91.000 TRP6 131 1.020 -37.694 101.282 38.730 -99.200 -91.000 PHE 134 1.000 -36.257 105.725 55.106 -99.200 -91.000 PHE 143 1.000 -49.044 111.485 49.669 -99.200 -91.000 TRP 150 1.040 -60.588 106.621 58.757 -99.200 -91.000 TRP6 150 1.020 -58.761 105.152 59.302 -99.200 -91.000 PHE 180 1.000 -57.568 100.017 49.906 -99.200 -91.000 PHE 183 1.000 -46.414 101.451 51.565 -99.200 -91.000 TYR 203 0.840 -48.575 110.008 39.742 -99.200 -91.000 TYR 206 0.840 -45.618 105.742 48.855 -99.200 -91.000 PHE 211 1.000 -33.071 89.679 48.820 -99.200 -91.000 HIS 216 0.900 -36.550 100.632 52.153 -99.200 -91.000 TYR 220 0.840 -45.412 105.600 54.091 -99.200 -91.000 PHE 228 1.000 -48.786 111.086 60.928 -99.200 -91.000 TYR 242 0.840 -50.997 104.754 65.755 -99.200 -91.000 PHE 250 1.000 -55.330 94.862 51.220 -99.200 -91.000 TYR 253 0.840 -45.587 85.435 49.193 -99.200 -91.000 HIS 257 0.900 -46.379 81.761 48.322 -99.200 -91.000 PHE 266 1.000 -46.151 83.337 58.640 -99.200 -91.000 PHE 270 1.000 -43.996 90.928 65.783 -99.200 -91.000 PHE 273 1.000 -49.780 96.004 58.916 -99.200 -91.000 TRP 290 1.040 -54.367 85.916 61.263 -99.200 -91.000 TRP6 290 1.020 -54.041 88.245 61.497 -99.200 -91.000 PHE 291 1.000 -48.572 82.519 53.706 -99.200 -91.000 PHE 292 1.000 -57.073 84.696 53.415 -99.200 -91.000 TYR 297 0.840 -54.334 87.863 39.776 -99.200 -91.000 PHE 323 1.000 -62.883 112.237 41.733 -99.200 -91.000 PHE 327 1.000 -55.804 108.201 39.495 -99.200 -91.000 TYR 338 0.840 -57.797 116.862 23.032 -99.200 -91.000 PHE 349 1.000 -65.935 132.895 35.554 -99.200 -91.000 TYR 390 0.840 -82.200 126.069 48.345 -99.200 -91.000 PHE 398 1.000 -70.844 128.412 55.948 -99.200 -91.000 HIS 407 0.900 -55.785 123.033 43.817 -99.200 -91.000 PHE 409 1.000 -64.756 119.065 46.058 -99.200 -91.000 TYR 412 0.840 -59.016 113.618 45.610 -99.200 -91.000 TRP 417 1.040 -51.880 120.319 37.084 -99.200 -91.000 TRP6 417 1.020 -51.419 122.503 36.266 -99.200 -91.000 HIS 418 0.900 -57.869 124.298 39.923 -99.200 -91.000 TRP 426 1.040 -52.103 126.723 33.712 -99.200 -91.000 TRP6 426 1.020 -49.824 126.731 34.334 -99.200 -91.000 PHE 438 1.000 -62.884 115.930 31.298 -99.200 -91.000 PHE 440 1.000 -63.830 121.503 28.053 -99.200 -91.000 TYR 443 0.840 -63.135 120.554 33.704 -99.200 -91.000 PHE 455 1.000 -67.929 121.906 51.435 -99.200 -91.000 PHE 467 1.000 -70.632 130.935 31.585 -99.200 -91.000 TYR 476 0.840 -72.091 134.737 33.284 -99.200 -91.000 TYR 484 0.840 -63.096 135.944 42.134 -99.200 -91.000 PHE 502 1.000 -60.401 132.995 69.130 -99.200 -91.000 TYR 503 0.840 -66.191 127.799 64.604 -99.200 -91.000 PHE 511 1.000 -54.361 107.483 61.152 -99.200 -91.000 HIS 515 0.900 -53.094 118.531 67.211 -99.200 -91.000 TRP 532 1.040 -63.246 131.591 62.952 -99.200 -91.000 TRP6 532 1.020 -65.099 132.828 62.125 -99.200 -91.000 TYR 539 0.840 -71.370 124.258 65.630 -99.200 -91.000 HIS 543 0.900 -74.998 122.295 64.966 -99.200 -91.000 TRP 563 1.040 -59.606 134.810 74.946 -99.200 -91.000 TRP6 563 1.020 -57.927 134.889 73.315 -99.200 -91.000 TYR 569 0.840 -62.834 122.305 72.524 -99.200 -91.000 TYR 571 0.840 -58.362 119.129 82.475 -99.200 -91.000 TYR 584 0.840 -53.141 136.132 69.699 -99.200 -91.000 PHE 597 1.000 -45.321 119.011 62.208 -99.200 -91.000 HIS 617 0.900 -34.922 123.892 52.571 -99.200 -91.000 PHE 627 1.000 -41.137 119.007 57.966 -99.200 -91.000 PHE 643 1.000 -37.261 124.061 69.731 -99.200 -91.000 TYR 650 0.840 -49.552 131.930 63.374 -99.200 -91.000 PHE 656 1.000 -44.781 134.207 62.323 -99.200 -91.000 TRP 668 1.040 -31.744 129.618 57.216 -99.200 -91.000 TRP6 668 1.020 -33.056 127.711 56.733 -99.200 -91.000 PHE 676 1.000 -46.886 129.256 49.752 -99.200 -91.000 HIS 678 0.900 -41.533 139.040 46.526 -99.200 -91.000 PHE 681 1.000 -41.811 137.762 55.227 -99.200 -91.000 PHE 694 1.000 -37.759 141.531 58.179 -99.200 -91.000 TYR 713 0.840 -27.480 137.623 54.316 -99.200 -91.000 HIS 719 0.900 -33.416 139.889 60.961 -99.200 -91.000