============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 76 rings ring int. center anis. iso. PHE 6 1.000 12.713 7.877 19.058 -99.200 -91.000 TYR 10 0.840 17.545 -4.433 14.658 -99.200 -91.000 TYR 26 0.840 -0.949 2.803 8.730 -99.200 -91.000 TRP 36 1.040 -4.407 -2.843 -5.210 -99.200 -91.000 TRP6 36 1.020 -2.379 -3.259 -4.054 -99.200 -91.000 PHE 46 1.000 -4.483 -0.315 -0.827 -99.200 -91.000 PHE 60 1.000 9.142 10.026 -11.975 -99.200 -91.000 PHE 61 1.000 14.452 3.708 -6.833 -99.200 -91.000 PHE 66 1.000 10.967 13.454 1.573 -99.200 -91.000 PHE 68 1.000 10.740 13.829 -8.803 -99.200 -91.000 TRP 95 1.040 1.607 -2.617 -16.323 -99.200 -91.000 TRP6 95 1.020 1.011 -1.202 -14.521 -99.200 -91.000 TYR 106 0.840 3.730 9.965 -16.508 -99.200 -91.000 PHE 108 1.000 -6.364 4.400 -17.897 -99.200 -91.000 TYR 110 0.840 -0.331 13.282 -16.204 -99.200 -91.000 TYR 118 0.840 -11.367 7.199 -15.786 -99.200 -91.000 TRP 123 1.040 -8.418 19.672 -11.477 -99.200 -91.000 TRP6 123 1.020 -7.346 19.316 -13.553 -99.200 -91.000 TYR 136 0.840 -8.853 14.054 -20.715 -99.200 -91.000 HIS 137 0.900 -10.976 18.713 -14.265 -99.200 -91.000 PHE 149 1.000 1.714 9.174 -25.280 -99.200 -91.000 PHE 162 1.000 5.425 20.643 -16.754 -99.200 -91.000 TYR 176 0.840 3.534 23.162 -9.930 -99.200 -91.000 PHE 177 1.000 7.003 16.016 -12.657 -99.200 -91.000 TYR 184 0.840 -5.807 2.424 -22.426 -99.200 -91.000 TYR 186 0.840 -5.758 -6.286 -14.873 -99.200 -91.000 PHE 211 1.000 7.913 -8.764 -1.349 -99.200 -91.000 TYR 224 0.840 1.899 -6.327 -0.603 -99.200 -91.000 TYR 229 0.840 6.603 -11.524 -15.418 -99.200 -91.000 TYR 230 0.840 11.417 -4.395 -8.245 -99.200 -91.000 TRP 231 1.040 12.203 -1.670 -11.791 -99.200 -91.000 TRP6 231 1.020 14.095 -0.755 -10.699 -99.200 -91.000 TYR 242 0.840 1.746 -3.108 5.506 -99.200 -91.000 TYR 259 0.840 0.217 -7.564 13.446 -99.200 -91.000 TYR 270 0.840 8.882 6.262 22.702 -99.200 -91.000 TYR 279 0.840 8.557 -6.069 18.754 -99.200 -91.000 TYR 288 0.840 3.078 18.046 13.299 -99.200 -91.000 TYR 293 0.840 -2.214 29.401 11.430 -99.200 -91.000 TYR 294 0.840 0.217 35.874 17.384 -99.200 -91.000 HIS 298 0.900 -11.951 41.227 5.124 -99.200 -91.000 TYR 299 0.840 -9.732 34.076 1.031 -99.200 -91.000 TYR 325 0.840 11.149 36.349 21.483 -99.200 -91.000 PHE 336 1.000 2.494 17.933 29.717 -99.200 -91.000 PHE 352 1.000 10.414 19.087 3.430 -99.200 -91.000 PHE 355 1.000 13.581 22.567 -0.644 -99.200 -91.000 TYR 363 0.840 9.045 34.161 18.055 -99.200 -91.000 TRP 380 1.040 0.119 46.956 24.497 -99.200 -91.000 TRP6 380 1.020 -2.193 46.947 24.933 -99.200 -91.000 TYR 388 0.840 -4.330 39.654 33.837 -99.200 -91.000 TYR 400 0.840 -4.553 28.885 23.035 -99.200 -91.000 TYR 416 0.840 1.852 26.562 25.157 -99.200 -91.000 TRP 420 1.040 0.787 33.657 26.054 -99.200 -91.000 TRP6 420 1.020 -0.640 32.104 24.997 -99.200 -91.000 TYR 430 0.840 -14.693 30.495 19.960 -99.200 -91.000 PHE 437 1.000 -9.463 18.550 12.403 -99.200 -91.000 TRP 440 1.040 -8.894 25.182 14.799 -99.200 -91.000 TRP6 440 1.020 -7.733 24.416 12.902 -99.200 -91.000 HIS 443 0.900 -14.952 30.218 14.882 -99.200 -91.000 TRP 453 1.040 -10.286 33.189 15.350 -99.200 -91.000 TRP6 453 1.020 -8.012 33.085 14.734 -99.200 -91.000 TRP 460 1.040 -0.824 23.603 8.227 -99.200 -91.000 TRP6 460 1.020 -2.818 23.513 6.966 -99.200 -91.000 PHE 472 1.000 2.090 29.789 6.649 -99.200 -91.000 TYR 478 0.840 -6.473 25.046 3.527 -99.200 -91.000 PHE 480 1.000 -6.188 27.717 8.917 -99.200 -91.000 HIS 482 0.900 -8.412 35.501 7.519 -99.200 -91.000 PHE 483 1.000 0.995 36.297 6.721 -99.200 -91.000 TYR 505 0.840 17.697 33.071 -6.035 -99.200 -91.000 PHE 510 1.000 11.542 26.653 0.454 -99.200 -91.000 TYR 513 0.840 8.141 31.581 4.008 -99.200 -91.000 TYR 522 0.840 2.633 39.607 9.484 -99.200 -91.000 PHE 528 1.000 10.909 21.973 13.316 -99.200 -91.000 TYR 532 0.840 5.967 5.268 18.392 -99.200 -91.000 TYR 546 0.840 11.296 10.611 5.621 -99.200 -91.000 TRP 552 1.040 8.418 -2.154 0.844 -99.200 -91.000 TRP6 552 1.020 7.692 -2.937 2.943 -99.200 -91.000