============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. TYR 1 0.840 93.520 -41.880 126.617 -99.200 -91.000 PHE 2 1.000 82.500 -41.336 125.547 -99.200 -91.000 HIS 12 0.900 88.971 -24.460 122.025 -99.200 -91.000 TYR 18 0.840 81.343 -8.291 123.000 -99.200 -91.000 TRP 23 1.040 84.052 -11.858 124.515 -99.200 -91.000 TRP6 23 1.020 81.960 -12.915 124.655 -99.200 -91.000 TYR 38 0.840 70.253 -38.140 128.754 -99.200 -91.000 PHE 44 1.000 80.634 -22.863 129.521 -99.200 -91.000 PHE 65 1.000 70.554 5.712 118.216 -99.200 -91.000 TRP 70 1.040 74.540 -0.975 113.448 -99.200 -91.000 TRP6 70 1.020 75.719 -2.025 111.714 -99.200 -91.000 HIS 92 0.900 81.099 -21.380 113.033 -99.200 -91.000 TYR 112 0.840 71.213 -31.369 113.104 -99.200 -91.000 HIS 119 0.900 71.255 -18.890 106.386 -99.200 -91.000 PHE 122 1.000 70.664 -13.330 113.013 -99.200 -91.000 TYR 124 0.840 61.586 -10.910 106.086 -99.200 -91.000 PHE 125 1.000 63.558 -9.154 110.592 -99.200 -91.000 TRP 162 1.040 62.447 -21.522 130.332 -99.200 -91.000 TRP6 162 1.020 61.245 -23.357 129.444 -99.200 -91.000 TYR 164 0.840 61.760 -23.759 120.084 -99.200 -91.000 TRP 171 1.040 62.049 -15.270 115.839 -99.200 -91.000 TRP6 171 1.020 59.937 -15.887 116.651 -99.200 -91.000 PHE 199 1.000 75.493 -10.787 122.192 -99.200 -91.000 PHE 207 1.000 77.482 -6.288 113.814 -99.200 -91.000 HIS 229 0.900 69.941 3.609 132.556 -99.200 -91.000 PHE 237 1.000 59.636 -10.836 129.669 -99.200 -91.000 HIS 246 0.900 58.499 -5.910 138.330 -99.200 -91.000 PHE 271 1.000 34.986 -27.444 112.909 -99.200 -91.000 PHE 276 1.000 40.552 -40.210 113.773 -99.200 -91.000 TYR 288 0.840 51.874 -35.117 123.677 -99.200 -91.000 PHE 289 1.000 56.684 -31.611 116.329 -99.200 -91.000 HIS 290 0.900 62.078 -27.647 123.905 -99.200 -91.000 PHE 311 1.000 41.907 -36.219 118.749 -99.200 -91.000 PHE 328 1.000 73.842 -33.867 122.183 -99.200 -91.000 HIS 342 0.900 58.241 -25.485 132.874 -99.200 -91.000 TYR 349 0.840 49.251 -25.679 136.428 -99.200 -91.000 PHE 377 1.000 64.286 -37.636 129.611 -99.200 -91.000 PHE 378 1.000 54.893 -34.945 134.014 -99.200 -91.000 PHE 398 1.000 56.296 -22.561 127.992 -99.200 -91.000 PHE 407 1.000 34.243 -28.644 117.911 -99.200 -91.000 TYR 422 0.840 47.704 -17.100 128.404 -99.200 -91.000 PHE 429 1.000 44.911 -29.931 111.833 -99.200 -91.000 TRP 449 1.040 49.928 -22.390 112.129 -99.200 -91.000 TRP6 449 1.020 50.231 -22.668 114.452 -99.200 -91.000 PHE 453 1.000 49.134 -26.606 116.797 -99.200 -91.000 HIS 454 0.900 54.177 -27.020 116.716 -99.200 -91.000 TYR 456 0.840 58.209 -20.789 114.680 -99.200 -91.000 PHE 457 1.000 55.818 -18.347 106.873 -99.200 -91.000 TRP 462 1.040 54.847 -15.853 117.148 -99.200 -91.000 TRP6 462 1.020 53.749 -17.858 116.554 -99.200 -91.000 TYR 465 0.840 44.060 -10.939 117.465 -99.200 -91.000 TYR 482 0.840 63.769 -4.025 117.399 -99.200 -91.000 HIS 487 0.900 55.123 16.267 108.887 -99.200 -91.000 TRP 499 1.040 47.190 35.830 116.232 -99.200 -91.000 TRP6 499 1.020 45.281 34.662 115.469 -99.200 -91.000 PHE 500 1.000 50.494 36.839 118.863 -99.200 -91.000