============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 79 rings ring int. center anis. iso. HIS 4 0.900 -5.854 37.408 57.484 -99.200 -91.000 TYR 6 0.840 -1.327 36.133 60.804 -99.200 -91.000 PHE 16 1.000 4.812 21.138 50.365 -99.200 -91.000 PHE 17 1.000 8.743 21.630 54.137 -99.200 -91.000 PHE 32 1.000 -0.160 15.382 53.423 -99.200 -91.000 TRP 34 1.040 -2.410 11.752 50.204 -99.200 -91.000 TRP6 34 1.020 -0.689 12.990 49.154 -99.200 -91.000 HIS 39 0.900 11.607 7.747 44.184 -99.200 -91.000 TYR 54 0.840 11.672 16.354 53.440 -99.200 -91.000 HIS 55 0.900 9.515 12.210 46.364 -99.200 -91.000 HIS 60 0.900 7.913 11.448 42.176 -99.200 -91.000 PHE 63 1.000 16.788 18.747 40.394 -99.200 -91.000 TYR 69 0.840 16.338 28.786 50.192 -99.200 -91.000 TRP 76 1.040 17.520 32.632 60.123 -99.200 -91.000 TRP6 76 1.020 17.163 34.130 58.320 -99.200 -91.000 TYR 79 0.840 19.384 30.553 66.538 -99.200 -91.000 PHE 81 1.000 10.631 34.874 63.597 -99.200 -91.000 PHE 85 1.000 8.472 27.080 64.263 -99.200 -91.000 TYR 100 0.840 12.324 11.575 55.968 -99.200 -91.000 PHE 101 1.000 14.552 19.177 54.245 -99.200 -91.000 TYR 104 0.840 19.285 13.166 50.867 -99.200 -91.000 PHE 105 1.000 20.618 18.092 54.173 -99.200 -91.000 HIS 109 0.900 30.609 14.615 55.029 -99.200 -91.000 PHE 115 1.000 26.200 16.743 50.784 -99.200 -91.000 TYR 116 0.840 28.122 9.826 46.708 -99.200 -91.000 TYR 117 0.840 26.176 18.142 44.194 -99.200 -91.000 HIS 126 0.900 11.361 17.265 35.469 -99.200 -91.000 TYR 128 0.840 6.617 7.612 37.165 -99.200 -91.000 TRP 129 1.040 1.316 12.842 36.336 -99.200 -91.000 TRP6 129 1.020 2.056 15.071 36.621 -99.200 -91.000 TYR 143 0.840 25.161 16.648 38.323 -99.200 -91.000 TYR 166 0.840 25.787 22.520 68.542 -99.200 -91.000 TYR 169 0.840 17.093 16.710 67.716 -99.200 -91.000 TYR 176 0.840 20.687 13.707 64.460 -99.200 -91.000 TYR 188 0.840 33.148 27.457 56.264 -99.200 -91.000 PHE 203 1.000 15.459 19.764 34.919 -99.200 -91.000 TYR 204 0.840 16.213 23.625 41.513 -99.200 -91.000 PHE 209 1.000 32.199 30.314 44.720 -99.200 -91.000 TRP 215 1.040 22.936 30.731 55.179 -99.200 -91.000 TRP6 215 1.020 21.475 32.041 56.506 -99.200 -91.000 TRP 219 1.040 23.284 30.261 60.188 -99.200 -91.000 TRP6 219 1.020 21.988 31.014 62.020 -99.200 -91.000 TYR 221 0.840 31.278 34.573 66.178 -99.200 -91.000 TYR 229 0.840 34.015 28.318 61.685 -99.200 -91.000 PHE 236 1.000 35.320 32.227 52.200 -99.200 -91.000 TRP 252 1.040 15.939 37.155 42.755 -99.200 -91.000 TRP6 252 1.020 14.970 37.830 40.703 -99.200 -91.000 TRP 256 1.040 16.444 28.077 43.704 -99.200 -91.000 TRP6 256 1.020 18.068 27.923 41.989 -99.200 -91.000 TYR 260 0.840 25.905 37.434 47.092 -99.200 -91.000 TYR 276 0.840 29.211 42.992 56.420 -99.200 -91.000 PHE 282 1.000 19.823 48.621 46.490 -99.200 -91.000 PHE 284 1.000 15.221 44.596 55.128 -99.200 -91.000 TYR 286 0.840 15.065 46.956 43.552 -99.200 -91.000 TRP 287 1.040 12.233 42.977 47.639 -99.200 -91.000 TRP6 287 1.020 10.491 41.439 47.191 -99.200 -91.000 TRP 300 1.040 4.245 39.379 39.400 -99.200 -91.000 TRP6 300 1.020 5.628 39.485 37.486 -99.200 -91.000 TRP 304 1.040 8.495 28.744 37.700 -99.200 -91.000 TRP6 304 1.020 7.837 27.998 35.556 -99.200 -91.000 TYR 309 0.840 11.504 34.632 43.337 -99.200 -91.000 TYR 320 0.840 16.180 45.446 59.988 -99.200 -91.000 TYR 339 0.840 -2.064 38.740 46.730 -99.200 -91.000 TYR 350 0.840 -2.875 32.961 45.354 -99.200 -91.000 TYR 354 0.840 -5.042 29.260 56.266 -99.200 -91.000 TRP 358 1.040 -7.948 23.906 48.527 -99.200 -91.000 TRP6 358 1.020 -9.068 23.995 50.609 -99.200 -91.000 HIS 361 0.900 -7.445 21.367 37.743 -99.200 -91.000 HIS 363 0.900 3.893 20.039 37.243 -99.200 -91.000 HIS 364 0.900 3.151 16.713 45.314 -99.200 -91.000 TYR 370 0.840 -6.847 11.177 38.755 -99.200 -91.000 TYR 372 0.840 2.865 12.317 31.695 -99.200 -91.000 HIS 383 0.900 -4.683 10.866 47.197 -99.200 -91.000 PHE 399 1.000 -3.756 29.749 40.793 -99.200 -91.000 TYR 406 0.840 5.030 22.683 33.276 -99.200 -91.000 TYR 408 0.840 -0.506 31.423 35.828 -99.200 -91.000 TYR 415 0.840 7.639 27.556 44.478 -99.200 -91.000 PHE 429 1.000 8.015 40.849 65.029 -99.200 -91.000 PHE 430 1.000 2.299 41.028 61.863 -99.200 -91.000