============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 96 rings ring int. center anis. iso. PHE 10 1.000 32.322 133.820 47.176 -99.200 -91.000 PHE 23 1.000 26.775 124.006 58.932 -99.200 -91.000 PHE 27 1.000 28.772 120.167 60.869 -99.200 -91.000 PHE 29 1.000 30.367 124.436 62.492 -99.200 -91.000 TYR 36 0.840 58.585 119.022 58.883 -99.200 -91.000 TRP 49 1.040 57.396 115.813 54.829 -99.200 -91.000 TRP6 49 1.020 57.553 117.456 53.134 -99.200 -91.000 PHE 52 1.000 61.453 116.653 49.746 -99.200 -91.000 HIS 54 0.900 66.955 120.141 57.703 -99.200 -91.000 TYR 56 0.840 66.707 115.794 47.604 -99.200 -91.000 HIS 64 0.900 66.922 127.329 49.623 -99.200 -91.000 PHE 74 1.000 58.917 120.392 73.206 -99.200 -91.000 TYR 76 0.840 56.050 129.625 72.553 -99.200 -91.000 TRP 77 1.040 51.975 122.502 75.522 -99.200 -91.000 TRP6 77 1.020 50.206 122.199 77.065 -99.200 -91.000 TYR 92 0.840 44.268 121.443 67.453 -99.200 -91.000 PHE 94 1.000 46.434 116.360 68.795 -99.200 -91.000 TRP 98 1.040 56.505 106.129 63.951 -99.200 -91.000 TRP6 98 1.020 55.703 104.987 62.041 -99.200 -91.000 TYR 118 0.840 53.863 118.372 72.465 -99.200 -91.000 TYR 119 0.840 52.173 114.224 70.463 -99.200 -91.000 HIS 120 0.900 49.653 110.513 78.148 -99.200 -91.000 PHE 134 1.000 37.087 115.198 65.162 -99.200 -91.000 PHE 138 1.000 53.043 108.665 57.755 -99.200 -91.000 HIS 139 0.900 49.023 116.089 58.222 -99.200 -91.000 TRP 140 1.040 51.459 113.441 54.164 -99.200 -91.000 TRP6 140 1.020 51.257 115.469 52.967 -99.200 -91.000 TYR 150 0.840 60.961 99.582 56.675 -99.200 -91.000 PHE 153 1.000 53.517 104.260 55.035 -99.200 -91.000 PHE 162 1.000 50.330 103.719 60.445 -99.200 -91.000 TYR 165 0.840 52.877 106.313 65.361 -99.200 -91.000 PHE 170 1.000 44.812 102.860 67.624 -99.200 -91.000 PHE 173 1.000 49.182 109.673 73.313 -99.200 -91.000 TYR 179 0.840 34.920 111.607 66.938 -99.200 -91.000 TRP 180 1.040 42.270 107.056 67.914 -99.200 -91.000 TRP6 180 1.020 44.369 107.895 68.578 -99.200 -91.000 TYR 187 0.840 46.391 111.696 43.906 -99.200 -91.000 TYR 194 0.840 57.692 106.639 48.047 -99.200 -91.000 TYR 213 0.840 66.269 108.862 48.128 -99.200 -91.000 TYR 222 0.840 49.867 103.062 39.897 -99.200 -91.000 HIS 226 0.900 48.473 96.500 47.326 -99.200 -91.000 HIS 227 0.900 54.066 98.091 50.316 -99.200 -91.000 HIS 232 0.900 42.770 102.859 56.688 -99.200 -91.000 TYR 239 0.840 40.091 102.688 67.634 -99.200 -91.000 TYR 243 0.840 44.133 99.455 71.739 -99.200 -91.000 HIS 245 0.900 39.657 98.939 75.662 -99.200 -91.000 TRP 258 1.040 32.495 117.612 41.097 -99.200 -91.000 TRP6 258 1.020 32.022 115.332 41.521 -99.200 -91.000 PHE 259 1.000 39.292 115.410 39.742 -99.200 -91.000 TYR 262 0.840 39.789 122.493 28.202 -99.200 -91.000 HIS 268 0.900 37.208 111.731 22.359 -99.200 -91.000 PHE 279 1.000 43.537 105.905 36.444 -99.200 -91.000 PHE 280 1.000 42.640 113.678 43.697 -99.200 -91.000 TRP 283 1.040 45.649 104.449 43.642 -99.200 -91.000 TRP6 283 1.020 47.302 106.103 43.326 -99.200 -91.000 PHE 284 1.000 44.872 106.160 47.600 -99.200 -91.000 TYR 293 0.840 44.472 99.062 44.090 -99.200 -91.000 PHE 308 1.000 44.202 95.862 47.858 -99.200 -91.000 TYR 320 0.840 34.658 103.372 55.254 -99.200 -91.000 PHE 322 1.000 36.390 109.382 61.450 -99.200 -91.000 TYR 327 0.840 36.467 120.907 47.741 -99.200 -91.000 TYR 328 0.840 42.999 122.215 51.337 -99.200 -91.000 PHE 329 1.000 43.181 122.372 44.246 -99.200 -91.000 TYR 332 0.840 36.480 123.925 34.343 -99.200 -91.000 HIS 345 0.900 53.699 106.129 32.824 -99.200 -91.000 TYR 357 0.840 43.309 124.831 39.228 -99.200 -91.000 HIS 363 0.900 33.443 129.802 34.279 -99.200 -91.000 TYR 364 0.840 41.060 132.323 34.550 -99.200 -91.000 PHE 369 1.000 43.252 127.095 47.386 -99.200 -91.000 TYR 381 0.840 42.351 131.293 38.971 -99.200 -91.000 TYR 382 0.840 37.621 130.326 46.438 -99.200 -91.000 TYR 383 0.840 32.718 124.247 41.082 -99.200 -91.000 TYR 388 0.840 24.925 120.206 46.606 -99.200 -91.000 TYR 393 0.840 31.809 110.339 42.888 -99.200 -91.000 PHE 394 1.000 34.327 110.661 48.993 -99.200 -91.000 TYR 398 0.840 33.580 105.997 46.481 -99.200 -91.000 TYR 399 0.840 28.627 100.656 48.807 -99.200 -91.000 TYR 404 0.840 33.176 113.493 62.312 -99.200 -91.000 TYR 425 0.840 38.414 142.306 55.450 -99.200 -91.000 TYR 430 0.840 38.659 127.963 50.414 -99.200 -91.000 HIS 434 0.900 35.104 126.270 49.566 -99.200 -91.000 PHE 437 1.000 27.618 125.978 46.719 -99.200 -91.000 TYR 452 0.840 34.620 123.781 57.659 -99.200 -91.000 TRP 455 1.040 45.918 123.714 56.424 -99.200 -91.000 TRP6 455 1.020 46.673 121.989 57.858 -99.200 -91.000 TYR 461 0.840 57.663 123.405 55.722 -99.200 -91.000 PHE 463 1.000 53.812 118.912 55.169 -99.200 -91.000 PHE 467 1.000 58.262 128.892 58.101 -99.200 -91.000 PHE 471 1.000 47.203 126.974 52.945 -99.200 -91.000 TYR 475 0.840 50.908 137.864 61.769 -99.200 -91.000 TRP 478 1.040 56.501 133.226 60.039 -99.200 -91.000 TRP6 478 1.020 55.781 131.286 61.179 -99.200 -91.000 TRP 492 1.040 32.845 134.669 59.264 -99.200 -91.000 TRP6 492 1.020 33.519 132.488 58.659 -99.200 -91.000 TYR 493 0.840 35.640 128.384 62.203 -99.200 -91.000 PHE 496 1.000 29.765 129.092 60.748 -99.200 -91.000