============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. TRP 6 1.040 36.817 52.148 -2.960 -99.200 -91.000 TRP6 6 1.020 37.534 50.047 -2.159 -99.200 -91.000 TRP 7 1.040 41.482 48.254 -5.007 -99.200 -91.000 TRP6 7 1.020 41.392 47.102 -2.946 -99.200 -91.000 HIS 11 0.900 46.260 55.199 2.234 -99.200 -91.000 TRP 15 1.040 40.242 52.865 13.702 -99.200 -91.000 TRP6 15 1.020 42.191 51.993 12.699 -99.200 -91.000 PHE 23 1.000 36.959 52.748 18.030 -99.200 -91.000 PHE 27 1.000 40.742 43.371 9.672 -99.200 -91.000 TRP 28 1.040 39.267 48.195 3.303 -99.200 -91.000 TRP6 28 1.020 36.984 48.339 2.739 -99.200 -91.000 TRP 29 1.040 44.602 40.367 -0.368 -99.200 -91.000 TRP6 29 1.020 43.892 38.666 -1.845 -99.200 -91.000 TYR 38 0.840 40.285 37.253 -16.626 -99.200 -91.000 TRP 45 1.040 40.547 30.991 5.284 -99.200 -91.000 TRP6 45 1.020 38.377 30.521 6.078 -99.200 -91.000 TYR 47 0.840 46.173 32.873 12.689 -99.200 -91.000 TRP 68 1.040 38.894 38.643 -2.541 -99.200 -91.000 TRP6 68 1.020 37.756 36.600 -2.175 -99.200 -91.000 TRP 70 1.040 35.275 39.212 8.382 -99.200 -91.000 TRP6 70 1.020 36.694 39.272 10.272 -99.200 -91.000 TRP 78 1.040 42.577 43.296 20.137 -99.200 -91.000 TRP6 78 1.020 43.417 43.374 17.932 -99.200 -91.000 TYR 82 0.840 45.926 43.069 10.095 -99.200 -91.000 PHE 84 1.000 44.301 41.032 5.109 -99.200 -91.000 PHE 93 1.000 39.563 26.595 9.316 -99.200 -91.000 TRP 105 1.040 43.340 28.606 12.142 -99.200 -91.000 TRP6 105 1.020 42.666 30.205 10.544 -99.200 -91.000 TRP 122 1.040 56.125 42.210 12.680 -99.200 -91.000 TRP6 122 1.020 54.230 43.519 13.205 -99.200 -91.000 HIS 127 0.900 52.446 34.008 9.560 -99.200 -91.000 TRP 143 1.040 57.743 50.089 21.355 -99.200 -91.000 TRP6 143 1.020 58.910 49.340 19.446 -99.200 -91.000 TRP 158 1.040 79.954 35.282 19.409 -99.200 -91.000 TRP6 158 1.020 78.137 34.578 20.757 -99.200 -91.000 TRP 170 1.040 72.022 44.173 14.438 -99.200 -91.000 TRP6 170 1.020 71.212 41.957 14.311 -99.200 -91.000 PHE 172 1.000 70.934 52.432 19.912 -99.200 -91.000 PHE 186 1.000 59.961 40.745 16.227 -99.200 -91.000 TRP 187 1.040 62.982 42.262 20.563 -99.200 -91.000 TRP6 187 1.020 60.851 43.294 20.454 -99.200 -91.000 TRP 194 1.040 68.198 50.281 15.574 -99.200 -91.000 TRP6 194 1.020 69.290 48.575 16.806 -99.200 -91.000 HIS 202 0.900 65.737 64.345 24.926 -99.200 -91.000 TYR 211 0.840 69.698 49.457 25.437 -99.200 -91.000 HIS 221 0.900 71.778 26.970 14.625 -99.200 -91.000 HIS 224 0.900 68.710 21.771 18.717 -99.200 -91.000 PHE 232 1.000 72.620 31.941 23.856 -99.200 -91.000 TRP 233 1.040 71.858 31.905 28.823 -99.200 -91.000 TRP6 233 1.020 71.792 34.225 28.336 -99.200 -91.000 PHE 250 1.000 79.349 45.152 29.180 -99.200 -91.000 PHE 264 1.000 61.229 27.444 23.073 -99.200 -91.000 TYR 271 0.840 69.649 27.553 32.385 -99.200 -91.000 HIS 275 0.900 71.378 27.217 36.272 -99.200 -91.000 TRP 276 1.040 76.320 31.241 34.619 -99.200 -91.000 TRP6 276 1.020 74.724 30.062 33.333 -99.200 -91.000 PHE 280 1.000 73.999 37.304 31.993 -99.200 -91.000 TYR 290 0.840 59.189 30.860 32.799 -99.200 -91.000 TRP 291 1.040 55.652 25.785 26.934 -99.200 -91.000 TRP6 291 1.020 56.903 24.382 25.495 -99.200 -91.000 TRP 292 1.040 62.171 23.472 26.537 -99.200 -91.000 TRP6 292 1.020 63.884 22.379 27.760 -99.200 -91.000 HIS 294 0.900 57.730 17.739 30.569 -99.200 -91.000 TYR 338 0.840 53.828 36.284 41.734 -99.200 -91.000 HIS 342 0.900 54.911 33.127 49.451 -99.200 -91.000 PHE 349 1.000 59.499 45.746 39.254 -99.200 -91.000 TRP 350 1.040 51.544 38.418 38.334 -99.200 -91.000 TRP6 350 1.020 52.191 36.471 37.170 -99.200 -91.000 HIS 357 0.900 53.672 33.401 22.429 -99.200 -91.000 TRP 362 1.040 55.436 39.142 23.850 -99.200 -91.000 TRP6 362 1.020 56.177 37.463 22.352 -99.200 -91.000 TRP 374 1.040 68.787 49.168 33.672 -99.200 -91.000 TRP6 374 1.020 68.652 49.238 31.319 -99.200 -91.000 PHE 378 1.000 64.757 57.873 38.000 -99.200 -91.000