============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. TRP 13 1.040 54.064 -7.950 2.975 -99.200 -91.000 TRP6 13 1.020 56.317 -8.534 3.410 -99.200 -91.000 TRP 16 1.040 57.321 -9.253 14.280 -99.200 -91.000 TRP6 16 1.020 59.390 -10.353 14.632 -99.200 -91.000 PHE 19 1.000 56.412 -14.350 5.189 -99.200 -91.000 PHE 38 1.000 62.337 -8.380 3.390 -99.200 -91.000 TRP 50 1.040 48.913 -6.766 -3.508 -99.200 -91.000 TRP6 50 1.020 47.229 -6.883 -1.856 -99.200 -91.000 TYR 55 0.840 47.327 -1.979 0.660 -99.200 -91.000 TYR 57 0.840 56.163 4.019 2.938 -99.200 -91.000 TRP 64 1.040 67.698 -5.181 9.125 -99.200 -91.000 TRP6 64 1.020 69.692 -4.090 8.455 -99.200 -91.000 PHE 81 1.000 68.297 -9.345 3.991 -99.200 -91.000 HIS 83 0.900 72.804 -9.975 -5.516 -99.200 -91.000 PHE 87 1.000 69.796 -6.914 -5.868 -99.200 -91.000 TYR 91 0.840 63.621 -6.363 -7.824 -99.200 -91.000 HIS 93 0.900 64.114 3.424 -3.859 -99.200 -91.000 TYR 102 0.840 63.372 -3.892 14.169 -99.200 -91.000 PHE 108 1.000 72.801 -7.039 22.688 -99.200 -91.000 TYR 113 0.840 69.385 -11.084 14.381 -99.200 -91.000 PHE 128 1.000 69.264 2.344 9.079 -99.200 -91.000 TRP 131 1.040 72.985 0.911 3.039 -99.200 -91.000 TRP6 131 1.020 72.494 -0.460 4.913 -99.200 -91.000 PHE 142 1.000 67.422 -6.927 24.818 -99.200 -91.000 TYR 152 0.840 62.402 5.865 20.115 -99.200 -91.000 PHE 168 1.000 62.211 8.229 14.028 -99.200 -91.000 TRP 172 1.040 60.132 7.347 24.019 -99.200 -91.000 TRP6 172 1.020 60.376 9.669 23.652 -99.200 -91.000 TYR 175 0.840 59.819 -1.091 23.720 -99.200 -91.000 TYR 185 0.840 50.354 9.706 22.898 -99.200 -91.000 TRP 195 1.040 51.998 7.748 18.273 -99.200 -91.000 TRP6 195 1.020 52.047 9.850 17.200 -99.200 -91.000 TYR 198 0.840 47.666 -2.317 24.464 -99.200 -91.000 TRP 205 1.040 37.408 -11.527 17.337 -99.200 -91.000 TRP6 205 1.020 37.474 -9.680 15.854 -99.200 -91.000 TRP 206 1.040 42.183 -12.332 24.325 -99.200 -91.000 TRP6 206 1.020 44.285 -11.344 24.791 -99.200 -91.000 TRP 214 1.040 45.830 0.492 26.023 -99.200 -91.000 TRP6 214 1.020 46.928 2.114 24.692 -99.200 -91.000 PHE 215 1.000 45.506 2.161 19.701 -99.200 -91.000 HIS 218 0.900 43.621 3.725 27.933 -99.200 -91.000 HIS 230 0.900 50.262 14.919 13.778 -99.200 -91.000 TRP 231 1.040 49.359 9.185 9.960 -99.200 -91.000 TRP6 231 1.020 47.272 10.227 9.594 -99.200 -91.000 PHE 242 1.000 48.739 -19.423 8.599 -99.200 -91.000 TRP 256 1.040 44.458 -1.778 12.220 -99.200 -91.000 TRP6 256 1.020 43.466 -2.794 14.117 -99.200 -91.000 HIS 301 0.900 24.437 4.228 21.158 -99.200 -91.000 TYR 310 0.840 34.453 1.423 17.125 -99.200 -91.000 PHE 323 1.000 25.786 1.275 11.554 -99.200 -91.000 PHE 324 1.000 33.624 -5.073 16.476 -99.200 -91.000 TYR 332 0.840 21.024 -7.200 17.835 -99.200 -91.000 TYR 334 0.840 22.465 -0.685 16.134 -99.200 -91.000 HIS 335 0.900 15.289 -3.191 14.173 -99.200 -91.000 PHE 343 1.000 25.653 11.254 11.418 -99.200 -91.000 TYR 349 0.840 23.323 13.211 6.921 -99.200 -91.000 TYR 355 0.840 34.029 -4.894 4.194 -99.200 -91.000 PHE 369 1.000 20.422 3.527 10.417 -99.200 -91.000 TRP 381 1.040 25.467 1.864 6.222 -99.200 -91.000 TRP6 381 1.020 23.510 2.948 6.985 -99.200 -91.000 TYR 382 0.840 31.903 8.195 1.330 -99.200 -91.000 TYR 384 0.840 27.082 9.751 -0.399 -99.200 -91.000