============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. PHE 3 1.000 48.504 35.790 97.855 -99.200 -91.000 PHE 6 1.000 36.094 42.330 92.865 -99.200 -91.000 TYR 10 0.840 38.040 52.855 88.615 -99.200 -91.000 PHE 36 1.000 47.641 39.210 92.185 -99.200 -91.000 TRP 40 1.040 38.215 35.684 92.293 -99.200 -91.000 TRP6 40 1.020 36.529 33.999 92.412 -99.200 -91.000 HIS 44 0.900 26.945 48.619 88.322 -99.200 -91.000 HIS 45 0.900 23.915 44.157 83.613 -99.200 -91.000 PHE 46 1.000 21.085 48.381 82.654 -99.200 -91.000 PHE 49 1.000 29.829 50.196 91.822 -99.200 -91.000 TYR 56 0.840 27.411 33.273 83.337 -99.200 -91.000 HIS 61 0.900 38.963 38.431 74.861 -99.200 -91.000 HIS 82 0.900 15.145 30.586 81.387 -99.200 -91.000 PHE 101 1.000 32.743 30.683 85.194 -99.200 -91.000 PHE 103 1.000 27.447 29.974 88.539 -99.200 -91.000 TYR 110 0.840 24.328 48.633 92.327 -99.200 -91.000 PHE 114 1.000 16.877 41.978 91.030 -99.200 -91.000 PHE 117 1.000 19.356 42.817 82.231 -99.200 -91.000 TRP 131 1.040 17.223 32.515 88.203 -99.200 -91.000 TRP6 131 1.020 14.864 32.302 88.348 -99.200 -91.000 TYR 132 0.840 22.909 26.271 94.527 -99.200 -91.000 PHE 139 1.000 25.843 24.001 86.948 -99.200 -91.000 TYR 143 0.840 17.909 14.842 80.187 -99.200 -91.000 HIS 150 0.900 10.043 32.469 93.328 -99.200 -91.000 PHE 153 1.000 12.738 25.782 83.140 -99.200 -91.000 TYR 163 0.840 36.963 19.382 81.906 -99.200 -91.000 TYR 171 0.840 34.665 29.940 94.860 -99.200 -91.000 TRP 182 1.040 20.611 29.689 99.812 -99.200 -91.000 TRP6 182 1.020 22.342 29.370 98.203 -99.200 -91.000 TRP 194 1.040 35.405 46.157 98.914 -99.200 -91.000 TRP6 194 1.020 35.285 48.499 99.313 -99.200 -91.000 HIS 199 0.900 33.249 42.158 116.634 -99.200 -91.000 TYR 208 0.840 30.212 28.712 105.573 -99.200 -91.000 HIS 215 0.900 22.467 22.414 107.512 -99.200 -91.000 TYR 217 0.840 28.106 20.852 103.635 -99.200 -91.000 HIS 224 0.900 34.249 30.097 103.756 -99.200 -91.000 TYR 228 0.840 42.004 41.998 102.465 -99.200 -91.000 HIS 234 0.900 58.461 50.297 99.293 -99.200 -91.000 PHE 246 1.000 38.309 52.621 93.567 -99.200 -91.000 HIS 249 0.900 36.884 60.088 91.406 -99.200 -91.000 TRP 250 1.040 33.190 51.449 94.820 -99.200 -91.000 TRP6 250 1.020 31.596 51.340 96.552 -99.200 -91.000 TYR 251 0.840 28.887 56.778 99.397 -99.200 -91.000 TYR 254 0.840 26.136 52.085 97.024 -99.200 -91.000 PHE 261 1.000 16.284 52.468 85.480 -99.200 -91.000 TYR 270 0.840 4.995 40.243 79.310 -99.200 -91.000 PHE 272 1.000 9.185 38.695 77.514 -99.200 -91.000 TRP 277 1.040 2.504 44.034 80.656 -99.200 -91.000 TRP6 277 1.020 4.186 45.458 79.760 -99.200 -91.000 PHE 280 1.000 9.948 45.686 87.487 -99.200 -91.000 TYR 287 0.840 37.658 58.568 108.045 -99.200 -91.000 TYR 289 0.840 42.222 55.656 105.097 -99.200 -91.000 PHE 320 1.000 46.741 44.639 93.533 -99.200 -91.000 PHE 336 1.000 49.018 41.811 97.753 -99.200 -91.000 TYR 343 0.840 58.097 39.114 102.919 -99.200 -91.000