============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. TYR 3 0.840 -3.742 18.279 5.980 -99.200 -91.000 PHE 5 1.000 -6.296 15.881 11.923 -99.200 -91.000 HIS 7 0.900 -12.049 7.647 8.117 -99.200 -91.000 TRP 18 1.040 -4.149 0.976 18.208 -99.200 -91.000 TRP6 18 1.020 -6.437 0.832 18.766 -99.200 -91.000 TRP 28 1.040 -1.476 1.767 26.592 -99.200 -91.000 TRP6 28 1.020 0.793 1.142 26.817 -99.200 -91.000 PHE 33 1.000 -6.134 12.343 15.626 -99.200 -91.000 PHE 50 1.000 16.012 2.341 0.553 -99.200 -91.000 TYR 52 0.840 27.273 3.016 5.606 -99.200 -91.000 TYR 59 0.840 17.279 16.844 10.582 -99.200 -91.000 TYR 60 0.840 21.809 20.003 11.338 -99.200 -91.000 TRP 66 1.040 8.350 23.234 13.664 -99.200 -91.000 TRP6 66 1.020 6.304 22.730 12.575 -99.200 -91.000 HIS 71 0.900 7.090 26.709 18.705 -99.200 -91.000 TRP 79 1.040 23.572 28.397 18.020 -99.200 -91.000 TRP6 79 1.020 21.831 29.738 18.929 -99.200 -91.000 PHE 82 1.000 19.524 12.447 12.883 -99.200 -91.000 PHE 96 1.000 27.985 17.315 27.736 -99.200 -91.000 TYR 110 0.840 8.943 10.455 28.870 -99.200 -91.000 PHE 112 1.000 12.724 14.034 31.375 -99.200 -91.000 TYR 113 0.840 11.390 9.842 37.540 -99.200 -91.000 TYR 130 0.840 -2.326 18.802 42.709 -99.200 -91.000 TYR 135 0.840 1.189 18.983 39.661 -99.200 -91.000 TRP 139 1.040 10.131 29.963 41.475 -99.200 -91.000 TRP6 139 1.020 11.118 29.461 39.399 -99.200 -91.000 PHE 154 1.000 12.485 23.878 32.147 -99.200 -91.000 HIS 158 0.900 7.119 18.853 34.418 -99.200 -91.000 TYR 163 0.840 2.984 25.859 33.361 -99.200 -91.000 TRP 165 1.040 8.014 24.653 32.383 -99.200 -91.000 TRP6 165 1.020 7.656 24.573 34.688 -99.200 -91.000 HIS 180 0.900 23.603 28.283 42.333 -99.200 -91.000 HIS 190 0.900 4.954 16.061 25.222 -99.200 -91.000 PHE 204 1.000 15.997 27.790 20.108 -99.200 -91.000 TRP 208 1.040 24.422 35.133 23.297 -99.200 -91.000 TRP6 208 1.020 25.327 33.008 22.867 -99.200 -91.000 TRP 213 1.040 26.423 28.015 31.905 -99.200 -91.000 TRP6 213 1.020 27.801 26.456 33.006 -99.200 -91.000 PHE 223 1.000 4.736 17.579 12.163 -99.200 -91.000 HIS 229 0.900 13.841 4.953 16.142 -99.200 -91.000 PHE 248 1.000 23.693 13.920 20.552 -99.200 -91.000 PHE 249 1.000 28.150 11.728 14.908 -99.200 -91.000 TYR 268 0.840 10.805 19.717 12.593 -99.200 -91.000 HIS 272 0.900 4.888 25.541 9.497 -99.200 -91.000 TRP 274 1.040 -1.756 16.338 9.897 -99.200 -91.000 TRP6 274 1.020 -0.736 15.862 11.977 -99.200 -91.000 PHE 286 1.000 -6.491 17.834 26.504 -99.200 -91.000 TYR 288 0.840 -17.346 14.050 24.866 -99.200 -91.000 PHE 292 1.000 -18.703 11.512 29.870 -99.200 -91.000 TYR 309 0.840 -0.439 13.153 21.952 -99.200 -91.000 TRP 312 1.040 -1.043 14.999 36.233 -99.200 -91.000 TRP6 312 1.020 -0.059 12.855 36.214 -99.200 -91.000 PHE 324 1.000 -9.969 4.459 38.257 -99.200 -91.000 TYR 327 0.840 -12.962 -1.101 38.877 -99.200 -91.000 TYR 342 0.840 3.915 9.617 33.925 -99.200 -91.000 HIS 347 0.900 0.430 8.615 45.702 -99.200 -91.000 PHE 349 1.000 -2.570 14.183 39.965 -99.200 -91.000