============================================================================= 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 34.309 3.210 57.014 -99.200 -91.000 PHE 17 1.000 49.233 2.469 57.478 -99.200 -91.000 TRP 22 1.040 44.718 -0.880 57.030 -99.200 -91.000 TRP6 22 1.020 45.017 0.338 59.050 -99.200 -91.000 HIS 23 0.900 50.862 -6.158 58.172 -99.200 -91.000 PHE 31 1.000 43.264 -2.363 72.016 -99.200 -91.000 PHE 64 1.000 66.615 7.530 58.175 -99.200 -91.000 TRP 70 1.040 60.801 9.475 54.452 -99.200 -91.000 TRP6 70 1.020 59.104 11.065 53.987 -99.200 -91.000 HIS 77 0.900 56.591 14.941 46.321 -99.200 -91.000 TYR 95 0.840 34.750 8.434 59.583 -99.200 -91.000 TYR 108 0.840 30.178 16.908 65.096 -99.200 -91.000 TYR 112 0.840 33.466 20.627 61.458 -99.200 -91.000 TYR 125 0.840 54.785 26.118 62.241 -99.200 -91.000 TYR 126 0.840 56.043 21.292 63.048 -99.200 -91.000 TRP 129 1.040 59.286 25.177 60.610 -99.200 -91.000 TRP6 129 1.020 61.196 26.553 60.313 -99.200 -91.000 TYR 133 0.840 65.837 22.824 62.045 -99.200 -91.000 HIS 134 0.900 67.664 27.511 55.421 -99.200 -91.000 PHE 144 1.000 91.492 22.603 58.148 -99.200 -91.000 PHE 145 1.000 82.392 24.481 52.587 -99.200 -91.000 TYR 147 0.840 79.537 20.788 54.231 -99.200 -91.000 HIS 150 0.900 70.542 21.693 60.904 -99.200 -91.000 TRP 162 1.040 43.884 8.701 77.939 -99.200 -91.000 TRP6 162 1.020 42.565 10.407 78.968 -99.200 -91.000 PHE 164 1.000 43.242 18.155 73.947 -99.200 -91.000 TRP 171 1.040 50.377 19.343 68.904 -99.200 -91.000 TRP6 171 1.020 50.590 19.883 71.203 -99.200 -91.000 TYR 197 0.840 39.274 7.596 57.749 -99.200 -91.000 PHE 207 1.000 53.297 11.446 54.059 -99.200 -91.000 PHE 218 1.000 45.739 -3.213 76.419 -99.200 -91.000 HIS 229 0.900 63.444 -2.564 67.982 -99.200 -91.000 PHE 237 1.000 55.337 8.729 77.744 -99.200 -91.000 TRP 279 1.040 39.877 37.789 79.450 -99.200 -91.000 TRP6 279 1.020 38.881 36.746 77.575 -99.200 -91.000 HIS 285 0.900 33.536 26.956 83.621 -99.200 -91.000 PHE 286 1.000 39.241 27.347 77.020 -99.200 -91.000 PHE 289 1.000 35.149 23.176 85.730 -99.200 -91.000 PHE 290 1.000 39.524 22.736 75.404 -99.200 -91.000 PHE 303 1.000 48.390 29.593 93.761 -99.200 -91.000 TYR 309 0.840 38.702 33.027 97.971 -99.200 -91.000 PHE 312 1.000 38.163 33.838 89.961 -99.200 -91.000 PHE 329 1.000 28.385 12.082 68.249 -99.200 -91.000 PHE 344 1.000 32.361 7.598 86.564 -99.200 -91.000 TYR 350 0.840 43.671 12.435 92.439 -99.200 -91.000 TYR 373 0.840 33.013 5.000 81.641 -99.200 -91.000 PHE 374 1.000 28.091 11.601 80.239 -99.200 -91.000 PHE 380 1.000 36.939 19.614 96.439 -99.200 -91.000 PHE 395 1.000 44.768 14.485 81.949 -99.200 -91.000 PHE 404 1.000 47.445 36.029 94.773 -99.200 -91.000 TYR 419 0.840 53.115 17.378 87.912 -99.200 -91.000 PHE 426 1.000 43.487 35.373 82.970 -99.200 -91.000 TYR 435 0.840 57.835 39.852 90.498 -99.200 -91.000 TRP 446 1.040 48.773 30.401 77.366 -99.200 -91.000 TRP6 446 1.02