============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 77 rings ring int. center anis. iso. TRP 4 1.040 15.453 46.745 152.544 -99.200 -91.000 TRP6 4 1.020 14.544 45.126 151.102 -99.200 -91.000 TYR 17 0.840 7.877 37.299 141.046 -99.200 -91.000 HIS 30 0.900 13.210 29.420 128.356 -99.200 -91.000 TRP 31 1.040 12.792 31.199 123.636 -99.200 -91.000 TRP6 31 1.020 12.953 33.304 124.723 -99.200 -91.000 PHE 41 1.000 13.302 26.703 116.170 -99.200 -91.000 TYR 44 0.840 17.616 33.426 105.234 -99.200 -91.000 TYR 61 0.840 31.048 32.913 115.553 -99.200 -91.000 TRP 70 1.040 28.833 32.422 136.816 -99.200 -91.000 TRP6 70 1.020 29.833 30.293 136.887 -99.200 -91.000 PHE 73 1.000 20.847 32.297 134.727 -99.200 -91.000 TYR 74 0.840 26.324 32.973 140.970 -99.200 -91.000 PHE 83 1.000 11.652 40.700 149.719 -99.200 -91.000 TYR 96 0.840 5.961 43.373 154.355 -99.200 -91.000 TYR 103 0.840 0.538 34.798 151.185 -99.200 -91.000 PHE 114 1.000 13.213 29.128 137.028 -99.200 -91.000 TYR 116 0.840 22.278 28.971 143.677 -99.200 -91.000 PHE 117 1.000 15.974 22.696 136.999 -99.200 -91.000 TYR 118 0.840 16.888 28.686 132.739 -99.200 -91.000 TRP 122 1.040 27.566 28.459 132.677 -99.200 -91.000 TRP6 122 1.020 25.674 29.843 132.942 -99.200 -91.000 TYR 130 0.840 27.918 34.250 151.742 -99.200 -91.000 TYR 132 0.840 27.447 38.250 145.814 -99.200 -91.000 PHE 137 1.000 30.420 34.905 142.758 -99.200 -91.000 TYR 150 0.840 20.693 26.848 148.799 -99.200 -91.000 TYR 164 0.840 -2.602 24.960 146.106 -99.200 -91.000 TYR 166 0.840 0.923 34.758 145.776 -99.200 -91.000 TYR 173 0.840 1.011 39.310 147.601 -99.200 -91.000 TYR 174 0.840 3.245 43.555 148.101 -99.200 -91.000 TYR 177 0.840 -10.113 39.441 144.414 -99.200 -91.000 TRP 181 1.040 -1.748 39.497 142.767 -99.200 -91.000 TRP6 181 1.020 -0.039 40.907 141.902 -99.200 -91.000 PHE 186 1.000 8.228 29.928 141.805 -99.200 -91.000 TYR 192 0.840 4.429 20.623 145.755 -99.200 -91.000 HIS 197 0.900 10.563 19.785 134.148 -99.200 -91.000 TRP 201 1.040 19.657 18.507 134.931 -99.200 -91.000 TRP6 201 1.020 19.628 18.476 132.573 -99.200 -91.000 TYR 205 0.840 13.197 10.123 135.207 -99.200 -91.000 TYR 211 0.840 8.428 16.560 144.748 -99.200 -91.000 PHE 214 1.000 0.442 18.557 145.945 -99.200 -91.000 HIS 218 0.900 -3.227 18.971 145.027 -99.200 -91.000 TYR 226 0.840 -4.111 18.649 130.625 -99.200 -91.000 PHE 239 1.000 3.741 30.618 124.277 -99.200 -91.000 TYR 240 0.840 -2.387 39.855 125.849 -99.200 -91.000 PHE 253 1.000 10.413 33.829 135.368 -99.200 -91.000 PHE 255 1.000 9.761 39.508 128.662 -99.200 -91.000 HIS 258 0.900 9.817 39.582 124.228 -99.200 -91.000 TYR 266 0.840 5.571 40.841 104.019 -99.200 -91.000 TYR 273 0.840 14.734 36.380 102.919 -99.200 -91.000 TYR 277 0.840 14.592 28.110 107.722 -99.200 -91.000 PHE 284 1.000 5.914 18.353 104.973 -99.200 -91.000 PHE 287 1.000 5.023 19.086 114.112 -99.200 -91.000 PHE 290 1.000 -3.866 13.429 106.448 -99.200 -91.000 PHE 295 1.000 3.630 21.134 109.056 -99.200 -91.000 TYR 303 0.840 0.160 29.727 99.837 -99.200 -91.000 TYR 306 0.840 -4.603 26.356 114.775 -99.200 -91.000 TYR 307 0.840 3.563 24.028 117.112 -99.200 -91.000 PHE 318 1.000 8.011 27.439 116.003 -99.200 -91.000 PHE 328 1.000 8.869 40.621 118.132 -99.200 -91.000 PHE 334 1.000 11.040 25.660 134.010 -99.200 -91.000 TYR 360 0.840 -0.913 10.066 133.876 -99.200 -91.000 PHE 374 1.000 4.337 -0.725 127.064 -99.200 -91.000 PHE 378 1.000 4.089 3.453 121.815 -99.200 -91.000 PHE 390 1.000 12.461 12.311 126.686 -99.200 -91.000 TRP 401 1.040 10.254 22.695 128.517 -99.200 -91.000 TRP6 401 1.020 11.316 21.926 130.473 -99.200 -91.000 TRP 403 1.040 21.019 21.186 125.750 -99.200 -91.000 TRP6 403 1.020 22.393 19.699 124.522 -99.200 -91.000 TYR 404 0.840 17.854 23.098 129.200 -99.200 -91.000 PHE 418 1.000 22.853 13.732 123.635 -99.200 -91.000 TYR 428 0.840 26.651 20.139 132.469 -99.200 -91.000 TRP 429 1.040 25.603 26.944 127.031 -99.200 -91.000 TRP6 429 1.020 25.859 28.611 125.353 -99.200 -91.000 PHE 447 1.000 33.260 18.690 125.066 -99.200 -91.000 TRP 448 1.040 32.628 23.656 126.867 -99.200 -91.000 TRP6 448 1.020 32.176 23.323 124.579 -99.200 -91.000