============================================================================= 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 -50.379 93.048 68.799 -99.200 -91.000 PHE 7 1.000 -50.940 87.480 66.383 -99.200 -91.000 PHE 21 1.000 -46.435 77.419 63.127 -99.200 -91.000 TYR 25 0.840 -35.184 76.774 62.814 -99.200 -91.000 HIS 26 0.900 -35.444 75.260 57.260 -99.200 -91.000 TYR 34 0.840 -27.139 88.817 53.029 -99.200 -91.000 TYR 46 0.840 -17.117 101.221 55.634 -99.200 -91.000 HIS 50 0.900 -18.329 104.790 58.377 -99.200 -91.000 TYR 54 0.840 -32.511 103.257 57.055 -99.200 -91.000 TYR 59 0.840 -39.246 109.191 64.888 -99.200 -91.000 TYR 60 0.840 -31.556 108.095 67.059 -99.200 -91.000 PHE 67 1.000 -41.997 96.218 66.539 -99.200 -91.000 PHE 95 1.000 -49.842 82.500 64.442 -99.200 -91.000 TRP 106 1.040 -40.745 92.997 59.466 -99.200 -91.000 TRP6 106 1.020 -42.502 94.434 60.208 -99.200 -91.000 TYR 107 0.840 -35.279 94.470 66.089 -99.200 -91.000 TYR 117 0.840 -30.507 104.030 52.334 -99.200 -91.000 TYR 120 0.840 -28.739 108.828 50.592 -99.200 -91.000 TRP 131 1.040 -37.390 101.050 42.144 -99.200 -91.000 TRP6 131 1.020 -37.140 101.311 39.798 -99.200 -91.000 PHE 134 1.000 -35.631 105.803 56.174 -99.200 -91.000 PHE 143 1.000 -48.460 111.538 50.761 -99.200 -91.000 TRP 150 1.040 -60.147 106.662 59.908 -99.200 -91.000 TRP6 150 1.020 -58.268 105.293 60.453 -99.200 -91.000 PHE 180 1.000 -57.053 100.156 50.871 -99.200 -91.000 PHE 183 1.000 -45.833 101.464 52.581 -99.200 -91.000 TYR 203 0.840 -48.088 110.136 40.793 -99.200 -91.000 TYR 206 0.840 -45.055 105.864 49.969 -99.200 -91.000 PHE 211 1.000 -32.490 89.821 49.830 -99.200 -91.000 HIS 216 0.900 -35.884 100.805 53.367 -99.200 -91.000 TYR 220 0.840 -44.910 105.737 55.229 -99.200 -91.000 PHE 228 1.000 -48.396 111.204 62.168 -99.200 -91.000 TYR 242 0.840 -50.425 104.762 66.865 -99.200 -91.000 PHE 250 1.000 -54.767 94.949 52.182 -99.200 -91.000 TYR 253 0.840 -45.063 85.510 50.242 -99.200 -91.000 HIS 257 0.900 -45.867 81.787 49.389 -99.200 -91.000 PHE 266 1.000 -45.683 83.352 59.676 -99.200 -91.000 PHE 270 1.000 -43.468 90.915 66.873 -99.200 -91.000 PHE 273 1.000 -49.237 96.074 59.969 -99.200 -91.000 TRP 290 1.040 -53.887 85.959 62.271 -99.200 -91.000 TRP6 290 1.020 -53.509 88.290 62.559 -99.200 -91.000 PHE 291 1.000 -48.071 82.625 54.741 -99.200 -91.000 PHE 292 1.000 -56.595 84.817 54.323 -99.200 -91.000 TYR 297 0.840 -53.845 87.957 40.857 -99.200 -91.000 PHE 323 1.000 -62.332 112.322 42.738 -99.200 -91.000 PHE 327 1.000 -55.102 108.505 40.441 -99.200 -91.000 TYR 338 0.840 -57.282 117.165 24.055 -99.200 -91.000 PHE 349 1.000 -65.278 132.961 36.832 -99.200 -91.000 TYR 390 0.840 -81.947 126.010 49.186 -99.200 -91.000 PHE 398 1.000 -70.459 128.272 57.235 -99.200 -91.000 HIS 407 0.900 -55.285 123.070 44.986 -99.200 -91.000 PHE 409 1.000 -64.296 119.037 47.072 -99.200 -91.000 TYR 412 0.840 -58.521 113.622 46.770 -99.200 -91.000 TRP 417 1.040 -51.279 120.454 38.384 -99.200 -91.000 TRP6 417 1.020 -50.884 122.627 37.539 -99.200 -91.000 HIS 418 0.900 -57.323 124.414 41.191 -99.200 -91.000 TRP 426 1.040 -51.466 126.759 34.993 -99.200 -91.000 TRP6 426 1.020 -49.191 126.855 35.619 -99.200 -91.000 PHE 438 1.000 -62.175 116.188 32.134 -99.200 -91.000 PHE 440 1.000 -63.439 121.547 29.216 -99.200 -91.000 TYR 443 0.840 -62.573 120.554 34.813 -99.200 -91.000 PHE 455 1.000 -67.564 121.794 52.502 -99.200 -91.000 PHE 467 1.000 -70.263 130.827 32.694 -99.200 -91.000 TYR 476 0.840 -71.895 134.693 34.628 -99.200 -91.000 TYR 484 0.840 -62.573 136.020 43.247 -99.200 -91.000 PHE 502 1.000 -60.028 132.884 70.531 -99.200 -91.000 TYR 503 0.840 -65.790 127.778 65.795 -99.200 -91.000 PHE 511 1.000 -53.748 107.506 62.253 -99.200 -91.000 HIS 515 0.900 -52.510 118.595 68.484 -99.200 -91.000 TRP 532 1.040 -62.927 131.531 64.249 -99.200 -91.000 TRP6 532 1.020 -64.791 132.696 63.347 -99.200 -91.000 TYR 539 0.840 -70.901 124.115 66.824 -99.200 -91.000 HIS 543 0.900 -74.672 122.260 66.093 -99.200 -91.000 TRP 563 1.040 -59.203 134.818 76.243 -99.200 -91.000 TRP6 563 1.020 -57.488 134.866 74.610 -99.200 -91.000 TYR 569 0.840 -62.387 122.211 73.837 -99.200 -91.000 TYR 571 0.840 -57.827 119.029 83.726 -99.200 -91.000 TYR 584 0.840 -52.774 136.095 70.994 -99.200 -91.000 PHE 597 1.000 -44.744 119.061 63.307 -99.200 -91.000 HIS 617 0.900 -34.341 124.023 53.884 -99.200 -91.000 PHE 627 1.000 -40.602 119.163 59.191 -99.200 -91.000 PHE 643 1.000 -36.741 124.090 70.825 -99.200 -91.000 TYR 650 0.840 -49.114 131.957 64.663 -99.200 -91.000 PHE 656 1.000 -44.373 134.259 63.602 -99.200 -91.000 TRP 668 1.040 -31.298 129.927 58.523 -99.200 -91.000 TRP6 668 1.020 -32.579 127.988 58.065 -99.200 -91.000 PHE 676 1.000 -46.544 129.099 50.850 -99.200 -91.000 HIS 678 0.900 -41.046 139.062 47.927 -99.200 -91.000 PHE 681 1.000 -41.372 137.949 56.596 -99.200 -91.000 PHE 694 1.000 -37.519 141.568 59.695 -99.200 -91.000 TYR 713 0.840 -27.163 137.874 55.656 -99.200 -91.000 HIS 719 0.900 -33.155 139.930 62.230 -99.200 -91.000