============================================================================= 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. PHE 3 1.000 28.073 11.688 -3.421 -99.200 -91.000 HIS 17 0.900 13.643 -5.727 -12.027 -99.200 -91.000 PHE 28 1.000 6.711 2.533 3.484 -99.200 -91.000 PHE 32 1.000 12.570 -2.349 -2.810 -99.200 -91.000 HIS 35 0.900 17.637 2.108 -14.454 -99.200 -91.000 TRP 41 1.040 34.840 8.339 1.985 -99.200 -91.000 TRP6 41 1.020 35.730 7.610 4.064 -99.200 -91.000 TRP 46 1.040 32.359 10.873 -0.538 -99.200 -91.000 TRP6 46 1.020 30.696 9.243 -0.043 -99.200 -91.000 PHE 54 1.000 16.565 -3.135 -6.385 -99.200 -91.000 HIS 60 0.900 35.494 -9.009 4.576 -99.200 -91.000 HIS 67 0.900 30.307 -8.377 12.068 -99.200 -91.000 TYR 68 0.840 31.535 -3.983 15.856 -99.200 -91.000 PHE 73 1.000 15.902 4.639 8.329 -99.200 -91.000 PHE 79 1.000 4.107 13.590 -2.430 -99.200 -91.000 PHE 89 1.000 6.509 18.316 2.019 -99.200 -91.000 TRP 92 1.040 16.614 22.062 -1.041 -99.200 -91.000 TRP6 92 1.020 14.351 22.570 -1.581 -99.200 -91.000 PHE 110 1.000 25.886 13.090 2.495 -99.200 -91.000 TRP 129 1.040 10.010 1.783 -12.541 -99.200 -91.000 TRP6 129 1.020 9.294 -0.302 -11.644 -99.200 -91.000 TYR 139 0.840 10.083 5.687 1.887 -99.200 -91.000 PHE 162 1.000 22.146 0.706 0.005 -99.200 -91.000 TYR 171 0.840 -0.675 4.738 6.834 -99.200 -91.000 PHE 172 1.000 -5.182 7.620 6.474 -99.200 -91.000 PHE 188 1.000 6.972 -1.990 26.382 -99.200 -91.000 TRP 192 1.040 19.819 6.789 25.686 -99.200 -91.000 TRP6 192 1.020 19.094 4.765 24.658 -99.200 -91.000 TYR 199 0.840 22.081 12.743 15.697 -99.200 -91.000 TYR 205 0.840 14.162 3.972 13.072 -99.200 -91.000 TRP 225 1.040 7.904 4.638 20.629 -99.200 -91.000 TRP6 225 1.020 8.959 2.687 21.483 -99.200 -91.000 TYR 227 0.840 13.523 10.635 28.125 -99.200 -91.000 HIS 231 0.900 4.859 7.658 33.400 -99.200 -91.000 PHE 242 1.000 2.646 18.205 14.853 -99.200 -91.000 TYR 244 0.840 -6.756 22.421 16.865 -99.200 -91.000 TRP 245 1.040 -3.408 21.169 24.237 -99.200 -91.000 TRP6 245 1.020 -2.592 19.651 25.873 -99.200 -91.000 HIS 247 0.900 -1.163 24.652 28.005 -99.200 -91.000 TRP 279 1.040 -3.045 27.764 7.858 -99.200 -91.000 TRP6 279 1.020 -3.628 25.701 8.877 -99.200 -91.000 PHE 282 1.000 -4.400 26.441 14.963 -99.200 -91.000 PHE 307 1.000 -2.311 16.416 13.987 -99.200 -91.000 HIS 319 0.900 -9.489 4.607 17.695 -99.200 -91.000 TYR 323 0.840 -0.440 6.862 31.607 -99.200 -91.000 HIS 329 0.900 -13.137 8.144 21.852 -99.200 -91.000 PHE 343 1.000 -1.775 20.947 10.078 -99.200 -91.000 TYR 352 0.840 -0.507 14.007 -5.013 -99.200 -91.000 HIS 357 0.900 4.794 26.568 -0.322 -99.200 -91.000 TRP 359 1.040 7.516 24.406 2.431 -99.200 -91.000 TRP6 359 1.020 5.567 23.857 3.679 -99.200 -91.000 PHE 361 1.000 15.403 19.383 -6.388 -99.200 -91.000