============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. TYR 4 0.840 29.634 127.121 88.374 -99.200 -91.000 PHE 19 1.000 52.731 106.346 86.613 -99.200 -91.000 PHE 22 1.000 50.328 110.220 89.548 -99.200 -91.000 HIS 35 0.900 32.591 123.337 100.583 -99.200 -91.000 PHE 38 1.000 34.531 116.012 96.012 -99.200 -91.000 PHE 41 1.000 37.550 111.329 92.905 -99.200 -91.000 HIS 44 0.900 40.013 112.872 83.183 -99.200 -91.000 PHE 52 1.000 43.252 116.698 64.964 -99.200 -91.000 TYR 56 0.840 49.117 118.523 66.317 -99.200 -91.000 TYR 75 0.840 38.039 116.804 83.746 -99.200 -91.000 PHE 77 1.000 33.112 116.767 87.495 -99.200 -91.000 TRP 78 1.040 34.642 121.965 93.106 -99.200 -91.000 TRP6 78 1.020 35.048 121.444 95.369 -99.200 -91.000 TRP 81 1.040 32.550 130.420 90.545 -99.200 -91.000 TRP6 81 1.020 34.122 131.822 91.604 -99.200 -91.000 HIS 84 0.900 38.874 124.719 93.520 -99.200 -91.000 HIS 88 0.900 42.068 124.078 96.653 -99.200 -91.000 TRP 92 1.040 47.066 126.800 102.737 -99.200 -91.000 TRP6 92 1.020 47.348 126.140 100.486 -99.200 -91.000 TYR 94 0.840 44.794 117.330 107.928 -99.200 -91.000 PHE 96 1.000 52.368 124.002 101.031 -99.200 -91.000 TYR 100 0.840 57.198 119.801 100.405 -99.200 -91.000 TRP 108 1.040 53.368 123.870 83.510 -99.200 -91.000 TRP6 108 1.020 51.209 122.963 83.280 -99.200 -91.000 TRP 111 1.040 46.998 126.895 84.365 -99.200 -91.000 TRP6 111 1.020 47.337 129.072 85.197 -99.200 -91.000 TYR 115 0.840 38.057 124.715 82.354 -99.200 -91.000 TYR 119 0.840 25.776 119.270 74.638 -99.200 -91.000 PHE 131 1.000 24.139 93.853 80.667 -99.200 -91.000 PHE 139 1.000 12.539 97.658 78.820 -99.200 -91.000 TYR 154 0.840 35.665 102.908 89.683 -99.200 -91.000 PHE 161 1.000 41.515 118.478 78.419 -99.200 -91.000 HIS 164 0.900 37.790 122.955 70.383 -99.200 -91.000 PHE 174 1.000 33.777 126.541 70.654 -99.200 -91.000 PHE 191 1.000 28.730 110.794 72.225 -99.200 -91.000 PHE 210 1.000 50.235 130.644 97.645 -99.200 -91.000 PHE 215 1.000 58.649 132.782 93.905 -99.200 -91.000 HIS 216 0.900 60.536 135.481 98.391 -99.200 -91.000 TYR 234 0.840 45.559 134.896 90.223 -99.200 -91.000 TYR 246 0.840 34.226 128.251 74.616 -99.200 -91.000 HIS 249 0.900 35.649 114.930 79.530 -99.200 -91.000 TRP 252 1.040 35.205 109.218 71.767 -99.200 -91.000 TRP6 252 1.020 33.559 108.979 70.044 -99.200 -91.000 PHE 260 1.000 39.051 104.383 62.371 -99.200 -91.000 TYR 268 0.840 27.070 111.692 58.271 -99.200 -91.000 HIS 275 0.900 34.728 120.237 63.516 -99.200 -91.000 TYR 284 0.840 46.211 125.587 70.475 -99.200 -91.000 TYR 287 0.840 47.875 119.347 71.136 -99.200 -91.000 PHE 299 1.000 30.938 110.594 94.752 -99.200 -91.000 TRP 300 1.040 31.659 113.179 87.483 -99.200 -91.000 TRP6 300 1.020 30.833 114.372 85.595 -99.200 -91.000 TYR 303 0.840 24.993 118.644 91.731 -99.200 -91.000