============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 12 1.000 40.914 115.819 147.835 -99.200 -91.000 PHE 17 1.000 45.267 107.347 136.717 -99.200 -91.000 TRP 22 1.040 41.889 107.133 141.317 -99.200 -91.000 TRP6 22 1.020 44.227 107.277 141.641 -99.200 -91.000 HIS 23 0.900 41.647 99.493 138.495 -99.200 -91.000 PHE 31 1.000 52.694 101.801 150.173 -99.200 -91.000 PHE 64 1.000 53.544 102.099 121.541 -99.200 -91.000 TRP 70 1.040 49.862 107.884 123.677 -99.200 -91.000 TRP6 70 1.020 49.816 110.168 124.290 -99.200 -91.000 HIS 77 0.900 45.016 117.084 121.080 -99.200 -91.000 TYR 95 0.840 45.854 118.859 147.338 -99.200 -91.000 TYR 108 0.840 53.545 126.022 151.230 -99.200 -91.000 TYR 112 0.840 53.462 128.470 145.619 -99.200 -91.000 TYR 125 0.840 63.080 121.691 127.012 -99.200 -91.000 TYR 126 0.840 61.566 116.886 127.970 -99.200 -91.000 TRP 129 1.040 62.614 119.117 122.920 -99.200 -91.000 TRP6 129 1.020 63.639 119.266 120.796 -99.200 -91.000 TYR 133 0.840 64.352 113.321 119.033 -99.200 -91.000 HIS 134 0.900 62.200 118.285 112.919 -99.200 -91.000 PHE 144 1.000 68.602 100.822 96.795 -99.200 -91.000 PHE 145 1.000 62.523 108.880 100.571 -99.200 -91.000 TYR 147 0.840 61.066 107.075 105.004 -99.200 -91.000 HIS 150 0.900 64.362 110.297 115.192 -99.200 -91.000 TRP 162 1.040 63.523 108.289 149.153 -99.200 -91.000 TRP6 162 1.020 64.980 109.921 150.053 -99.200 -91.000 PHE 164 1.000 65.028 117.261 144.601 -99.200 -91.000 TRP 171 1.040 63.389 116.516 136.005 -99.200 -91.000 TRP6 171 1.020 65.573 116.287 136.889 -99.200 -91.000 TYR 197 0.840 45.448 116.531 143.223 -99.200 -91.000 PHE 207 1.000 48.354 113.497 128.891 -99.200 -91.000 PHE 218 1.000 56.368 98.159 150.727 -99.200 -91.000 HIS 229 0.900 55.204 92.614 132.040 -99.200 -91.000 PHE 237 1.000 66.640 102.699 139.951 -99.200 -91.000 TRP 279 1.040 78.856 132.898 143.698 -99.200 -91.000 TRP6 279 1.020 76.524 133.155 143.976 -99.200 -91.000 HIS 285 0.900 74.813 126.221 154.358 -99.200 -91.000 PHE 286 1.000 71.151 125.831 146.543 -99.200 -91.000 PHE 289 1.000 74.936 121.800 155.286 -99.200 -91.000 PHE 290 1.000 67.694 122.294 146.775 -99.200 -91.000 PHE 303 1.000 88.539 117.377 146.512 -99.200 -91.000 TYR 309 0.840 91.111 123.402 155.140 -99.200 -91.000 PHE 312 1.000 84.715 127.115 151.418 -99.200 -91.000 PHE 329 1.000 53.040 122.117 155.793 -99.200 -91.000 PHE 344 1.000 66.938 110.452 162.921 -99.200 -91.000 TYR 350 0.840 77.124 106.664 155.030 -99.200 -91.000 TYR 373 0.840 61.626 109.712 160.887 -99.200 -91.000 PHE 374 1.000 62.487 117.964 162.103 -99.200 -91.000 PHE 380 1.000 82.259 114.297 160.291 -99.200 -91.000 PHE 395 1.000 70.204 111.023 148.446 -99.200 -91.000 PHE 404 1.000 92.505 122.525 145.546 -99.200 -91.000 TYR 419 0.840 78.931 107.196 143.893 -99.200 -91.000 PHE 426 1.000 81.414 128.019 143.265 -99.200 -91.000 TYR 435 0.840 94.180 121.937 133.878 -99.200 -91.000 TRP 446 1.040 75.797 123.225 137.887 -99.200 -91.000 TRP6 446 1.020 75.378 121.320 139.222 -99.200 -91.000 TYR 450 0.840 77.124 121.781 143.430 -99.200 -91.000 PHE 453 1.000 69.918 120.300 138.999 -99.200 -91.000 PHE 459 1.000 71.641 115.869 137.040 -99.200 -91.000 TYR 462 0.840 81.341 112.089 131.914 -99.200 -91.000 TYR 474 0.840 72.312 116.212 124.508 -99.200 -91.000 TYR 479 0.840 61.790 108.191 127.930 -99.200 -91.000