============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 72 rings ring int. center anis. iso. PHE 20 1.000 -8.536 -0.870 18.605 -99.200 -91.000 PHE 31 1.000 1.277 6.930 21.792 -99.200 -91.000 PHE 44 1.000 17.718 21.600 22.699 -99.200 -91.000 HIS 55 0.900 7.544 -0.873 3.282 -99.200 -91.000 HIS 64 0.900 10.562 20.791 11.604 -99.200 -91.000 TRP 65 1.040 15.221 18.390 15.410 -99.200 -91.000 TRP6 65 1.020 14.964 16.666 17.012 -99.200 -91.000 HIS 66 0.900 6.213 23.173 14.059 -99.200 -91.000 PHE 68 1.000 14.278 24.099 18.917 -99.200 -91.000 PHE 69 1.000 13.972 31.690 14.622 -99.200 -91.000 HIS 71 0.900 21.929 31.893 10.485 -99.200 -91.000 TRP 75 1.040 23.640 20.293 9.122 -99.200 -91.000 TRP6 75 1.020 23.510 18.717 10.890 -99.200 -91.000 PHE 81 1.000 12.824 11.296 0.384 -99.200 -91.000 HIS 91 0.900 22.660 2.390 8.664 -99.200 -91.000 PHE 93 1.000 21.744 12.974 10.692 -99.200 -91.000 TYR 95 0.840 17.966 14.882 13.165 -99.200 -91.000 PHE 97 1.000 18.563 21.233 17.156 -99.200 -91.000 PHE 106 1.000 11.012 26.314 20.505 -99.200 -91.000 TRP 107 1.040 5.076 20.493 17.324 -99.200 -91.000 TRP6 107 1.020 4.056 18.664 16.206 -99.200 -91.000 TYR 108 0.840 10.342 14.598 20.125 -99.200 -91.000 HIS 109 0.900 6.488 17.347 13.028 -99.200 -91.000 HIS 111 0.900 8.391 17.640 7.757 -99.200 -91.000 TYR 116 0.840 2.567 14.837 12.385 -99.200 -91.000 TYR 127 0.840 11.589 24.757 31.148 -99.200 -91.000 HIS 133 0.900 4.945 36.943 29.217 -99.200 -91.000 TYR 137 0.840 5.478 31.221 34.787 -99.200 -91.000 TRP 151 1.040 -4.439 6.376 18.951 -99.200 -91.000 TRP6 151 1.020 -2.158 6.570 18.341 -99.200 -91.000 TYR 152 0.840 -6.289 9.780 12.754 -99.200 -91.000 HIS 153 0.900 -9.879 3.040 17.729 -99.200 -91.000 TYR 195 0.840 -0.287 25.129 39.213 -99.200 -91.000 PHE 197 1.000 -1.545 24.005 33.753 -99.200 -91.000 HIS 208 0.900 -7.990 18.719 18.855 -99.200 -91.000 PHE 210 1.000 -6.872 23.478 26.872 -99.200 -91.000 HIS 215 0.900 -10.238 26.673 36.957 -99.200 -91.000 PHE 238 1.000 -6.898 26.952 13.459 -99.200 -91.000 TYR 243 0.840 -2.310 29.935 20.985 -99.200 -91.000 PHE 245 1.000 -3.533 27.307 29.544 -99.200 -91.000 TYR 256 0.840 -13.077 23.410 39.037 -99.200 -91.000 TRP 257 1.040 -16.127 17.177 32.784 -99.200 -91.000 TRP6 257 1.020 -15.070 15.069 32.554 -99.200 -91.000 PHE 269 1.000 -16.501 18.811 24.919 -99.200 -91.000 TYR 280 0.840 -8.475 24.031 42.020 -99.200 -91.000 PHE 329 1.000 -3.583 27.856 -0.106 -99.200 -91.000 PHE 331 1.000 -8.060 17.466 -4.166 -99.200 -91.000 PHE 336 1.000 -5.121 19.266 -0.484 -99.200 -91.000 PHE 343 1.000 7.773 18.760 -2.087 -99.200 -91.000 TYR 371 0.840 6.942 29.662 -5.353 -99.200 -91.000 PHE 392 1.000 -13.208 25.067 3.348 -99.200 -91.000 HIS 394 0.900 -6.365 23.374 3.468 -99.200 -91.000 PHE 396 1.000 -0.363 26.352 3.369 -99.200 -91.000 HIS 397 0.900 6.100 25.078 10.562 -99.200 -91.000 HIS 399 0.900 9.818 22.960 8.161 -99.200 -91.000 HIS 401 0.900 12.918 32.661 7.668 -99.200 -91.000 PHE 403 1.000 4.227 32.600 9.781 -99.200 -91.000 TYR 414 0.840 -4.302 43.529 4.567 -99.200 -91.000 TYR 416 0.840 0.745 46.579 6.589 -99.200 -91.000 TYR 421 0.840 7.110 39.320 13.882 -99.200 -91.000 PHE 438 1.000 9.535 34.715 4.801 -99.200 -91.000 TRP 446 1.040 14.927 28.056 5.426 -99.200 -91.000 TRP6 446 1.020 15.847 26.780 7.199 -99.200 -91.000 PHE 447 1.000 8.234 20.456 2.650 -99.200 -91.000 HIS 449 0.900 4.519 21.407 5.889 -99.200 -91.000 HIS 451 0.900 2.679 20.507 11.067 -99.200 -91.000 PHE 454 1.000 -3.949 12.106 7.912 -99.200 -91.000 HIS 455 0.900 -5.566 18.685 4.051 -99.200 -91.000 PHE 460 1.000 -2.741 23.085 0.270 -99.200 -91.000 TRP 481 1.040 22.396 16.169 5.683 -99.200 -91.000 TRP6 481 1.020 23.058 16.746 3.487 -99.200 -91.000 TYR 488 0.840 15.382 6.331 1.772 -99.200 -91.000