============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 81 rings ring int. center anis. iso. PHE 14 1.000 13.108 -34.221 42.063 -99.200 -91.000 PHE 23 1.000 12.684 -23.640 42.460 -99.200 -91.000 PHE 29 1.000 14.926 -29.071 40.362 -99.200 -91.000 TYR 45 0.840 24.470 -31.116 43.200 -99.200 -91.000 PHE 52 1.000 26.793 -26.140 44.358 -99.200 -91.000 HIS 56 0.900 25.213 -19.039 39.545 -99.200 -91.000 PHE 57 1.000 24.615 -27.410 39.233 -99.200 -91.000 PHE 62 1.000 18.105 -28.600 36.463 -99.200 -91.000 TYR 67 0.840 -9.205 -15.283 32.114 -99.200 -91.000 HIS 78 0.900 -15.029 -16.985 34.696 -99.200 -91.000 TRP 83 1.040 -14.888 -24.640 27.429 -99.200 -91.000 TRP6 83 1.020 -14.510 -26.100 29.249 -99.200 -91.000 TRP 96 1.040 17.942 -34.558 28.368 -99.200 -91.000 TRP6 96 1.020 18.170 -36.900 28.635 -99.200 -91.000 TYR 106 0.840 -2.204 -31.167 26.877 -99.200 -91.000 PHE 113 1.000 -3.443 -29.557 40.301 -99.200 -91.000 TYR 117 0.840 -3.342 -33.611 36.670 -99.200 -91.000 TYR 118 0.840 -7.833 -42.375 32.636 -99.200 -91.000 TRP 119 1.040 -10.019 -38.350 38.866 -99.200 -91.000 TRP6 119 1.020 -11.782 -38.709 40.421 -99.200 -91.000 TYR 122 0.840 -17.026 -38.936 31.468 -99.200 -91.000 PHE 123 1.000 -16.030 -36.543 36.331 -99.200 -91.000 HIS 133 0.900 -15.905 -24.953 22.423 -99.200 -91.000 TRP 134 1.040 -19.822 -32.287 20.155 -99.200 -91.000 TRP6 134 1.020 -19.898 -34.209 21.532 -99.200 -91.000 PHE 144 1.000 -6.966 -38.657 28.299 -99.200 -91.000 HIS 146 0.900 0.710 -40.734 21.189 -99.200 -91.000 TYR 151 0.840 3.652 -42.785 27.511 -99.200 -91.000 HIS 153 0.900 0.289 -46.913 32.393 -99.200 -91.000 TYR 161 0.840 5.653 -34.992 37.770 -99.200 -91.000 TYR 162 0.840 1.199 -36.656 37.620 -99.200 -91.000 PHE 170 1.000 -14.613 -41.411 35.337 -99.200 -91.000 PHE 171 1.000 -9.639 -44.483 25.630 -99.200 -91.000 HIS 181 0.900 -21.229 -34.305 17.445 -99.200 -91.000 TYR 190 0.840 -10.424 -43.516 19.457 -99.200 -91.000 TYR 198 0.840 -11.148 -56.138 31.032 -99.200 -91.000 TYR 200 0.840 -2.390 -49.998 33.765 -99.200 -91.000 TRP 201 1.040 -7.402 -50.077 34.478 -99.200 -91.000 TRP6 201 1.020 -6.980 -49.059 36.587 -99.200 -91.000 TYR 229 0.840 -8.050 -46.561 42.158 -99.200 -91.000 TRP 230 1.040 0.871 -51.958 41.821 -99.200 -91.000 TRP6 230 1.020 1.299 -52.875 43.943 -99.200 -91.000 TRP 241 1.040 12.394 -35.780 47.281 -99.200 -91.000 TRP6 241 1.020 12.555 -37.735 45.946 -99.200 -91.000 TYR 260 0.840 8.829 -43.215 50.534 -99.200 -91.000 TRP 271 1.040 -11.695 -40.513 45.971 -99.200 -91.000 TRP6 271 1.020 -13.412 -40.539 47.622 -99.200 -91.000 PHE 273 1.000 -2.018 -38.645 50.236 -99.200 -91.000 TRP 277 1.040 -7.417 -43.783 49.902 -99.200 -91.000 TRP6 277 1.020 -8.773 -45.339 48.728 -99.200 -91.000 PHE 302 1.000 -21.625 -53.608 35.567 -99.200 -91.000 TYR 324 0.840 -14.424 -57.674 26.082 -99.200 -91.000 TYR 338 0.840 -16.568 -61.257 48.299 -99.200 -91.000 TRP 340 1.040 -25.389 -54.215 50.478 -99.200 -91.000 TRP6 340 1.020 -26.459 -52.147 50.053 -99.200 -91.000 TRP 346 1.040 -22.840 -47.396 54.254 -99.200 -91.000 TRP6 346 1.020 -23.970 -46.276 56.012 -99.200 -91.000 TYR 347 0.840 -23.975 -50.778 46.206 -99.200 -91.000 TYR 350 0.840 -13.495 -58.027 51.205 -99.200 -91.000 HIS 355 0.900 -8.857 -61.864 55.046 -99.200 -91.000 PHE 367 1.000 -17.447 -43.279 41.344 -99.200 -91.000 TYR 370 0.840 -21.153 -42.132 36.511 -99.200 -91.000 HIS 389 0.900 -25.469 -41.365 57.695 -99.200 -91.000 TRP 407 1.040 -9.491 -35.975 46.960 -99.200 -91.000 TRP6 407 1.020 -11.142 -36.036 45.273 -99.200 -91.000 TRP 413 1.040 -12.675 -33.005 46.334 -99.200 -91.000 TRP6 413 1.020 -10.861 -31.908 45.277 -99.200 -91.000 TRP 418 1.040 -22.106 -35.746 35.631 -99.200 -91.000 TRP6 418 1.020 -24.088 -34.483 35.294 -99.200 -91.000 TYR 427 0.840 -30.104 -47.753 39.864 -99.200 -91.000 TRP 438 1.040 -32.043 -26.938 41.975 -99.200 -91.000 TRP6 438 1.020 -32.357 -24.663 41.379 -99.200 -91.000 HIS 439 0.900 -28.762 -28.592 49.017 -99.200 -91.000 PHE 440 1.000 -20.126 -28.565 43.121 -99.200 -91.000 HIS 446 0.900 -24.729 -18.380 47.335 -99.200 -91.000 TYR 448 0.840 -18.722 -15.970 37.701 -99.200 -91.000 TYR 458 0.840 -16.622 -24.578 44.474 -99.200 -91.000 TYR 470 0.840 -2.769 -28.720 45.812 -99.200 -91.000 PHE 476 1.000 -8.946 -27.548 39.174 -99.200 -91.000 TRP 478 1.040 -12.476 -31.583 39.204 -99.200 -91.000 TRP6 478 1.020 -11.462 -33.663 39.743 -99.200 -91.000