============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 80 rings ring int. center anis. iso. TRP 3 1.040 13.810 53.823 50.400 -99.200 -91.000 TRP6 3 1.020 12.815 51.860 51.272 -99.200 -91.000 TYR 5 0.840 4.870 54.625 49.700 -99.200 -91.000 PHE 7 1.000 9.562 58.192 58.893 -99.200 -91.000 TYR 12 0.840 -1.169 59.760 45.743 -99.200 -91.000 PHE 34 1.000 11.876 28.087 46.562 -99.200 -91.000 TYR 51 0.840 12.534 52.715 45.461 -99.200 -91.000 PHE 53 1.000 8.186 46.201 48.053 -99.200 -91.000 PHE 64 1.000 15.750 29.689 43.852 -99.200 -91.000 PHE 70 1.000 20.374 28.431 40.551 -99.200 -91.000 HIS 79 0.900 11.010 32.053 32.797 -99.200 -91.000 PHE 85 1.000 23.935 33.165 35.719 -99.200 -91.000 HIS 91 0.900 18.543 41.468 44.458 -99.200 -91.000 PHE 93 1.000 21.811 35.306 47.397 -99.200 -91.000 PHE 100 1.000 22.397 29.996 32.302 -99.200 -91.000 PHE 103 1.000 18.928 24.643 30.675 -99.200 -91.000 PHE 110 1.000 23.104 27.704 25.408 -99.200 -91.000 TYR 125 0.840 18.852 39.719 24.682 -99.200 -91.000 PHE 129 1.000 22.967 41.653 27.036 -99.200 -91.000 PHE 144 1.000 19.889 28.609 21.295 -99.200 -91.000 HIS 148 0.900 13.687 31.989 18.921 -99.200 -91.000 HIS 167 0.900 11.664 47.332 27.030 -99.200 -91.000 HIS 174 0.900 23.553 43.848 34.430 -99.200 -91.000 TRP 184 1.040 8.412 49.121 26.983 -99.200 -91.000 TRP6 184 1.020 8.164 46.845 27.540 -99.200 -91.000 TYR 189 0.840 2.094 43.720 35.961 -99.200 -91.000 TYR 207 0.840 7.495 56.736 36.545 -99.200 -91.000 TYR 214 0.840 13.128 61.476 39.523 -99.200 -91.000 TRP 224 1.040 23.191 77.091 40.077 -99.200 -91.000 TRP6 224 1.020 23.824 75.801 38.197 -99.200 -91.000 TRP 225 1.040 20.684 76.733 32.930 -99.200 -91.000 TRP6 225 1.020 23.036 76.531 32.863 -99.200 -91.000 HIS 235 0.900 26.022 86.953 22.691 -99.200 -91.000 PHE 236 1.000 30.465 80.288 23.610 -99.200 -91.000 PHE 245 1.000 16.528 66.865 37.766 -99.200 -91.000 TYR 246 0.840 16.314 61.214 29.832 -99.200 -91.000 TRP 247 1.040 24.278 62.149 32.337 -99.200 -91.000 TRP6 247 1.020 24.872 60.870 30.437 -99.200 -91.000 PHE 253 1.000 16.345 54.000 41.107 -99.200 -91.000 TYR 257 0.840 21.144 57.839 46.380 -99.200 -91.000 PHE 268 1.000 25.187 66.036 30.419 -99.200 -91.000 PHE 270 1.000 29.055 75.806 35.662 -99.200 -91.000 TYR 278 0.840 39.109 73.844 27.299 -99.200 -91.000 TYR 281 0.840 33.266 81.987 21.337 -99.200 -91.000 PHE 290 1.000 37.690 78.140 31.536 -99.200 -91.000 TRP 297 1.040 39.108 76.826 42.956 -99.200 -91.000 TRP6 297 1.020 37.710 76.168 41.166 -99.200 -91.000 TYR 308 0.840 35.206 83.195 25.493 -99.200 -91.000 PHE 313 1.000 38.091 80.661 37.125 -99.200 -91.000 TYR 317 0.840 36.890 80.598 42.654 -99.200 -91.000 TYR 325 0.840 28.899 76.731 53.752 -99.200 -91.000 TYR 338 0.840 39.989 65.198 48.312 -99.200 -91.000 TRP 343 1.040 34.867 71.015 37.455 -99.200 -91.000 TRP6 343 1.020 34.059 71.288 35.256 -99.200 -91.000 PHE 350 1.000 36.266 69.189 27.978 -99.200 -91.000 TRP 356 1.040 46.524 64.865 20.498 -99.200 -91.000 TRP6 356 1.020 45.373 63.351 21.905 -99.200 -91.000 TYR 358 0.840 46.451 75.714 15.584 -99.200 -91.000 PHE 365 1.000 41.017 52.844 20.766 -99.200 -91.000 TYR 368 0.840 40.526 60.486 20.354 -99.200 -91.000 PHE 369 1.000 38.490 54.393 25.146 -99.200 -91.000 TRP 373 1.040 39.519 56.593 29.645 -99.200 -91.000 TRP6 373 1.020 39.841 57.107 31.927 -99.200 -91.000 PHE 384 1.000 31.973 68.141 41.419 -99.200 -91.000 TYR 386 0.840 33.311 58.834 47.519 -99.200 -91.000 PHE 387 1.000 33.957 64.011 47.568 -99.200 -91.000 TYR 404 0.840 40.966 60.400 36.804 -99.200 -91.000 HIS 405 0.900 38.932 51.164 42.050 -99.200 -91.000 HIS 413 0.900 37.804 52.943 30.136 -99.200 -91.000 PHE 415 1.000 29.497 60.328 29.043 -99.200 -91.000 TYR 440 0.840 40.141 49.485 17.213 -99.200 -91.000 TRP 463 1.040 27.850 47.234 29.802 -99.200 -91.000 TRP6 463 1.020 26.493 47.661 31.693 -99.200 -91.000 PHE 476 1.000 35.872 53.327 45.386 -99.200 -91.000 PHE 480 1.000 30.921 56.038 43.842 -99.200 -91.000 HIS 492 0.900 25.092 50.650 26.756 -99.200 -91.000 TYR 495 0.840 25.805 59.840 24.088 -99.200 -91.000 HIS 496 0.900 17.596 57.418 21.504 -99.200 -91.000 HIS 501 0.900 6.668 51.305 15.103 -99.200 -91.000 PHE 523 1.000 -5.290 50.102 40.012 -99.200 -91.000