============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. PHE 4 1.000 84.611 78.799 198.754 -99.200 -91.000 PHE 41 1.000 105.095 81.154 194.130 -99.200 -91.000 TYR 47 0.840 103.986 89.411 193.651 -99.200 -91.000 TYR 75 0.840 109.100 67.185 183.992 -99.200 -91.000 HIS 76 0.900 109.929 62.196 182.246 -99.200 -91.000 HIS 77 0.900 99.807 62.115 179.695 -99.200 -91.000 PHE 80 1.000 105.351 68.333 181.026 -99.200 -91.000 HIS 86 0.900 98.322 76.132 176.171 -99.200 -91.000 PHE 87 1.000 101.895 75.425 183.403 -99.200 -91.000 PHE 105 1.000 107.730 82.681 198.096 -99.200 -91.000 HIS 110 0.900 111.245 78.804 198.165 -99.200 -91.000 PHE 112 1.000 106.527 76.753 196.478 -99.200 -91.000 PHE 120 1.000 92.743 80.903 192.591 -99.200 -91.000 TRP 146 1.040 89.082 67.216 181.207 -99.200 -91.000 TRP6 146 1.020 91.097 67.687 182.363 -99.200 -91.000 TYR 147 0.840 90.914 67.580 187.849 -99.200 -91.000 TYR 153 0.840 91.298 59.502 196.508 -99.200 -91.000 TYR 180 0.840 67.804 73.546 183.107 -99.200 -91.000 PHE 183 1.000 66.930 79.727 186.943 -99.200 -91.000 PHE 199 1.000 72.631 71.528 181.697 -99.200 -91.000 HIS 204 0.900 92.749 79.809 179.462 -99.200 -91.000 TYR 207 0.840 82.914 70.849 172.617 -99.200 -91.000 PHE 213 1.000 68.042 68.908 184.455 -99.200 -91.000 HIS 228 0.900 94.783 68.043 175.349 -99.200 -91.000 PHE 229 1.000 86.972 72.798 170.354 -99.200 -91.000 PHE 234 1.000 88.593 79.061 169.118 -99.200 -91.000 HIS 241 0.900 97.604 85.264 160.851 -99.200 -91.000 PHE 242 1.000 97.844 89.056 163.975 -99.200 -91.000 PHE 246 1.000 102.814 91.122 164.194 -99.200 -91.000 TYR 250 0.840 105.040 95.393 161.530 -99.200 -91.000 TYR 261 0.840 104.494 83.358 171.561 -99.200 -91.000 PHE 283 1.000 97.281 91.468 167.473 -99.200 -91.000 PHE 333 1.000 63.652 73.383 176.337 -99.200 -91.000 PHE 354 1.000 73.266 68.777 171.452 -99.200 -91.000 PHE 374 1.000 70.908 72.427 196.274 -99.200 -91.000 HIS 379 0.900 78.239 66.357 200.878 -99.200 -91.000 PHE 388 1.000 68.011 68.837 191.521 -99.200 -91.000 PHE 390 1.000 73.926 66.053 192.692 -99.200 -91.000 HIS 394 0.900 81.541 53.718 187.970 -99.200 -91.000 TYR 396 0.840 86.538 55.581 182.425 -99.200 -91.000 TYR 400 0.840 85.910 47.781 195.198 -99.200 -91.000 TRP 402 1.040 87.709 37.997 196.989 -99.200 -91.000 TRP6 402 1.020 86.097 39.140 195.679 -99.200 -91.000 HIS 411 0.900 88.337 38.347 188.923 -99.200 -91.000 PHE 414 1.000 80.946 50.479 193.211 -99.200 -91.000 PHE 420 1.000 79.915 59.968 190.417 -99.200 -91.000 PHE 434 1.000 89.745 40.275 203.832 -99.200 -91.000 TYR 439 0.840 90.034 52.592 186.351 -99.200 -91.000 TRP 456 1.040 90.588 49.939 200.675 -99.200 -91.000 TRP6 456 1.020 89.943 49.666 198.417 -99.200 -91.000 HIS 484 0.900 85.496 53.642 191.915 -99.200 -91.000 TYR 490 0.840 79.221 43.943 209.439 -99.200 -91.000 HIS 508 0.900 98.009 51.155 202.058 -99.200 -91.000 PHE 510 1.000 95.768 57.172 192.303 -99.200 -91.000 TYR 546 0.840 97.403 111.487 211.266 -99.200 -91.000 TYR 548 0.840 101.269 112.973 201.391 -99.200 -91.000 TYR 558 0.840 92.167 119.133 212.537 -99.200 -91.000 PHE 561 1.000 88.928 124.960 216.556 -99.200 -91.000 TRP 579 1.040 111.795 107.044 209.002 -99.200 -91.000 TRP6 579 1.020 109.893 105.630 208.944 -99.200 -91.000 TYR 581 0.840 109.868 110.584 199.403 -99.200 -91.000 PHE 585 1.000 111.832 102.719 198.745 -99.200 -91.000 TYR 592 0.840 106.590 101.602 207.346 -99.200 -91.000 TYR 596 0.840 98.296 107.007 212.509 -99.200 -91.000 TYR 610 0.840 86.854 120.794 213.137 -99.200 -91.000