============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 71 rings ring int. center anis. iso. TRP 4 1.040 46.712 74.627 19.718 -99.200 -91.000 TRP6 4 1.020 47.902 72.586 19.732 -99.200 -91.000 HIS 23 0.900 35.826 41.038 5.929 -99.200 -91.000 PHE 27 1.000 46.185 52.000 10.008 -99.200 -91.000 TYR 45 0.840 38.018 39.432 3.396 -99.200 -91.000 PHE 68 1.000 45.945 38.889 20.765 -99.200 -91.000 TYR 72 0.840 41.918 46.590 25.531 -99.200 -91.000 TRP 73 1.040 45.222 48.605 22.128 -99.200 -91.000 TRP6 73 1.020 45.309 49.802 24.176 -99.200 -91.000 HIS 76 0.900 39.878 50.119 26.528 -99.200 -91.000 TRP 87 1.040 55.471 73.134 21.429 -99.200 -91.000 TRP6 87 1.020 53.238 73.506 20.788 -99.200 -91.000 HIS 88 0.900 55.946 65.194 22.862 -99.200 -91.000 TYR 92 0.840 70.115 65.313 18.848 -99.200 -91.000 PHE 93 1.000 70.775 65.907 24.758 -99.200 -91.000 PHE 94 1.000 62.629 61.973 27.614 -99.200 -91.000 PHE 100 1.000 69.822 60.053 24.333 -99.200 -91.000 PHE 103 1.000 60.185 60.336 37.359 -99.200 -91.000 HIS 113 0.900 57.158 44.586 33.869 -99.200 -91.000 TYR 125 0.840 70.722 50.272 37.793 -99.200 -91.000 PHE 128 1.000 61.829 53.538 28.228 -99.200 -91.000 HIS 137 0.900 74.605 43.680 17.699 -99.200 -91.000 HIS 161 0.900 66.311 23.545 24.551 -99.200 -91.000 PHE 164 1.000 67.619 28.967 17.993 -99.200 -91.000 TYR 165 0.840 62.369 36.242 17.331 -99.200 -91.000 PHE 168 1.000 66.386 34.782 20.771 -99.200 -91.000 TYR 174 0.840 73.467 42.303 9.185 -99.200 -91.000 PHE 175 1.000 73.783 43.919 13.758 -99.200 -91.000 TYR 180 0.840 78.720 39.363 18.957 -99.200 -91.000 TRP 182 1.040 74.228 30.977 16.074 -99.200 -91.000 TRP6 182 1.020 72.554 31.454 17.677 -99.200 -91.000 TYR 189 0.840 77.734 24.687 22.460 -99.200 -91.000 TYR 198 0.840 79.405 27.987 25.813 -99.200 -91.000 HIS 214 0.900 63.717 28.671 35.114 -99.200 -91.000 TYR 224 0.840 66.092 33.606 32.069 -99.200 -91.000 TYR 228 0.840 55.828 35.343 22.337 -99.200 -91.000 TYR 229 0.840 55.844 35.178 33.165 -99.200 -91.000 TRP 230 1.040 53.443 40.775 28.702 -99.200 -91.000 TRP6 230 1.020 53.380 42.476 30.364 -99.200 -91.000 HIS 232 0.900 47.327 39.885 26.003 -99.200 -91.000 TYR 233 0.840 50.758 36.326 24.126 -99.200 -91.000 TYR 238 0.840 58.177 31.978 37.564 -99.200 -91.000 PHE 247 1.000 58.831 41.565 30.807 -99.200 -91.000 PHE 252 1.000 50.610 44.225 28.464 -99.200 -91.000 HIS 255 0.900 49.513 49.931 20.524 -99.200 -91.000 PHE 260 1.000 58.948 51.900 24.801 -99.200 -91.000 TRP 262 1.040 59.758 47.035 29.571 -99.200 -91.000 TRP6 262 1.020 57.725 47.303 28.394 -99.200 -91.000 TYR 271 0.840 70.999 52.009 33.608 -99.200 -91.000 TYR 277 0.840 73.069 48.360 20.932 -99.200 -91.000 PHE 317 1.000 39.828 42.145 23.374 -99.200 -91.000 PHE 319 1.000 42.368 33.007 29.622 -99.200 -91.000 TRP 326 1.040 45.353 25.609 22.993 -99.200 -91.000 TRP6 326 1.020 47.047 25.253 21.381 -99.200 -91.000 PHE 339 1.000 48.102 18.359 9.498 -99.200 -91.000 TYR 341 0.840 46.834 19.971 20.008 -99.200 -91.000 TYR 349 0.840 46.637 30.534 41.901 -99.200 -91.000 TYR 352 0.840 45.933 40.178 35.661 -99.200 -91.000 PHE 353 1.000 43.373 36.177 33.764 -99.200 -91.000 TYR 363 0.840 53.848 32.428 17.730 -99.200 -91.000 TRP 365 1.040 56.859 23.469 17.830 -99.200 -91.000 TRP6 365 1.020 58.052 24.423 16.053 -99.200 -91.000 TRP 370 1.040 49.346 11.214 7.991 -99.200 -91.000 TRP6 370 1.020 47.890 11.790 6.223 -99.200 -91.000 TYR 377 0.840 57.192 26.943 4.014 -99.200 -91.000 PHE 380 1.000 50.264 22.949 8.175 -99.200 -91.000 PHE 393 1.000 60.339 29.014 14.568 -99.200 -91.000 TYR 399 0.840 58.360 19.463 15.447 -99.200 -91.000 PHE 411 1.000 41.265 30.574 14.920 -99.200 -91.000 TYR 416 0.840 37.201 27.101 3.333 -99.200 -91.000 TYR 417 0.840 42.567 27.925 2.182 -99.200 -91.000