============================================================================= 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 35.203 147.093 120.692 -99.200 -91.000 PHE 17 1.000 49.718 148.559 119.960 -99.200 -91.000 TRP 22 1.040 45.087 151.651 120.380 -99.200 -91.000 TRP6 22 1.020 45.470 150.492 118.344 -99.200 -91.000 HIS 23 0.900 51.028 157.184 119.292 -99.200 -91.000 PHE 31 1.000 43.612 153.247 105.483 -99.200 -91.000 PHE 64 1.000 67.302 144.157 119.330 -99.200 -91.000 TRP 70 1.040 61.525 141.979 123.040 -99.200 -91.000 TRP6 70 1.020 59.906 140.298 123.480 -99.200 -91.000 HIS 77 0.900 57.584 136.291 131.123 -99.200 -91.000 TYR 95 0.840 35.570 141.977 117.852 -99.200 -91.000 TYR 108 0.840 31.288 133.361 112.234 -99.200 -91.000 TYR 112 0.840 34.822 129.752 115.864 -99.200 -91.000 TYR 125 0.840 56.232 125.081 115.102 -99.200 -91.000 TYR 126 0.840 57.272 129.988 114.345 -99.200 -91.000 TRP 129 1.040 60.653 126.206 116.793 -99.200 -91.000 TRP6 129 1.020 62.606 124.914 117.083 -99.200 -91.000 TYR 133 0.840 67.078 128.849 115.368 -99.200 -91.000 HIS 134 0.900 69.072 124.070 121.794 -99.200 -91.000 PHE 144 1.000 92.688 130.234 119.313 -99.200 -91.000 PHE 145 1.000 83.674 127.877 124.876 -99.200 -91.000 TYR 147 0.840 80.679 131.398 123.191 -99.200 -91.000 HIS 150 0.900 71.698 130.111 116.531 -99.200 -91.000 TRP 162 1.040 44.662 142.182 99.467 -99.200 -91.000 TRP6 162 1.020 43.392 140.434 98.452 -99.200 -91.000 PHE 164 1.000 44.456 132.730 103.406 -99.200 -91.000 TRP 171 1.040 51.537 131.744 108.487 -99.200 -91.000 TRP6 171 1.020 51.814 131.192 106.201 -99.200 -91.000 TYR 197 0.840 40.013 142.992 119.641 -99.200 -91.000 PHE 207 1.000 54.158 139.677 123.388 -99.200 -91.000 PHE 218 1.000 46.005 154.138 101.029 -99.200 -91.000 HIS 229 0.900 63.729 154.169 109.536 -99.200 -91.000 PHE 237 1.000 56.093 142.578 99.701 -99.200 -91.000 TRP 279 1.040 41.764 112.899 97.671 -99.200 -91.000 TRP6 279 1.020 40.717 113.886 99.526 -99.200 -91.000 HIS 285 0.900 35.127 123.578 93.586 -99.200 -91.000 PHE 286 1.000 40.404 123.591 100.325 -99.200 -91.000 PHE 289 1.000 36.603 127.433 91.565 -99.200 -91.000 PHE 290 1.000 40.818 127.970 101.895 -99.200 -91.000 PHE 303 1.000 50.173 121.594 83.573 -99.200 -91.000 TYR 309 0.840 40.630 117.971 79.267 -99.200 -91.000 PHE 312 1.000 40.065 117.032 87.228 -99.200 -91.000 PHE 329 1.000 29.220 138.171 109.067 -99.200 -91.000 PHE 344 1.000 33.149 142.898 90.766 -99.200 -91.000 TYR 350 0.840 44.752 138.541 84.985 -99.200 -91.000 TYR 373 0.840 33.594 145.471 95.688 -99.200 -91.000 PHE 374 1.000 29.012 138.662 97.073 -99.200 -91.000 PHE 380 1.000 38.467 131.135 80.875 -99.200 -91.000 PHE 395 1.000 45.777 136.488 95.508 -99.200 -91.000 PHE 404 1.000 49.463 115.126 82.479 -99.200 -91.000 TYR 419 0.840 54.297 133.900 89.543 -99.200 -91.000 PHE 426 1.000 45.386 115.459 94.234 -99.200 -91.000 TYR 435 0.840 59.960 111.572 86.778 -99.200 -91.000 TRP 446 1.040 50.396 120.626 99.966 -99.200 -91.000 TRP6 446 1.02