============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. HIS 6 0.900 74.719 35.605 11.621 -99.200 -91.000 HIS 32 0.900 60.562 50.691 32.856 -99.200 -91.000 TRP 36 1.040 54.336 52.846 33.078 -99.200 -91.000 TRP6 36 1.020 55.070 50.785 33.990 -99.200 -91.000 TYR 37 0.840 59.819 55.315 31.651 -99.200 -91.000 PHE 40 1.000 63.808 57.506 26.447 -99.200 -91.000 TYR 43 0.840 65.137 53.912 10.747 -99.200 -91.000 TRP 48 1.040 72.956 56.442 19.598 -99.200 -91.000 TRP6 48 1.020 74.712 57.606 18.534 -99.200 -91.000 TRP 53 1.040 74.473 51.986 22.919 -99.200 -91.000 TRP6 53 1.020 73.560 51.212 24.985 -99.200 -91.000 PHE 58 1.000 64.468 48.003 21.359 -99.200 -91.000 TYR 63 0.840 55.655 46.169 32.638 -99.200 -91.000 TYR 69 0.840 46.935 43.696 23.968 -99.200 -91.000 TYR 92 0.840 68.055 37.754 13.694 -99.200 -91.000 TRP 97 1.040 50.993 37.918 27.017 -99.200 -91.000 TRP6 97 1.020 49.295 39.193 25.987 -99.200 -91.000 HIS 98 0.900 57.995 42.609 30.897 -99.200 -91.000 TYR 108 0.840 44.923 39.749 32.088 -99.200 -91.000 PHE 115 1.000 50.626 40.947 21.204 -99.200 -91.000 PHE 116 1.000 52.630 36.264 21.661 -99.200 -91.000 TYR 123 0.840 54.798 42.757 12.152 -99.200 -91.000 TYR 126 0.840 58.647 41.029 7.127 -99.200 -91.000 TYR 131 0.840 56.223 34.969 16.823 -99.200 -91.000 TRP 144 1.040 57.792 23.147 32.438 -99.200 -91.000 TRP6 144 1.020 58.028 24.935 30.900 -99.200 -91.000 TYR 151 0.840 50.528 31.368 28.173 -99.200 -91.000 TRP 175 1.040 59.045 37.220 39.945 -99.200 -91.000 TRP6 175 1.020 58.923 36.344 42.094 -99.200 -91.000 HIS 180 0.900 67.024 20.818 38.202 -99.200 -91.000 HIS 181 0.900 60.800 22.026 39.197 -99.200 -91.000 TYR 194 0.840 62.376 25.172 27.538 -99.200 -91.000 PHE 196 1.000 68.937 32.334 34.753 -99.200 -91.000 HIS 197 0.900 63.653 37.037 32.184 -99.200 -91.000 PHE 198 1.000 72.359 38.031 34.505 -99.200 -91.000 TYR 199 0.840 66.743 42.202 36.862 -99.200 -91.000 HIS 203 0.900 76.243 37.668 47.091 -99.200 -91.000 TYR 213 0.840 69.482 19.430 35.706 -99.200 -91.000 PHE 222 1.000 67.322 35.431 23.308 -99.200 -91.000 TRP 226 1.040 71.650 40.949 30.806 -99.200 -91.000 TRP6 226 1.020 73.267 42.385 31.728 -99.200 -91.000 PHE 238 1.000 74.370 45.192 43.569 -99.200 -91.000 TRP 245 1.040 74.934 36.458 36.411 -99.200 -91.000 TRP6 245 1.020 73.911 34.418 35.829 -99.200 -91.000 PHE 248 1.000 76.774 30.626 32.925 -99.200 -91.000 TRP 256 1.040 74.076 39.230 26.644 -99.200 -91.000 TRP6 256 1.020 74.191 41.607 26.544 -99.200 -91.000 TRP 259 1.040 64.126 46.247 33.221 -99.200 -91.000 TRP6 259 1.020 62.224 45.840 31.881 -99.200 -91.000 HIS 263 0.900 63.405 59.767 30.928 -99.200 -91.000 TRP 281 1.040 70.790 58.538 23.915 -99.200 -91.000 TRP6 281 1.020 70.353 56.261 23.440 -99.200 -91.000 PHE 292 1.000 79.184 45.843 32.687 -99.200 -91.000