============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 89 rings ring int. center anis. iso. TYR 1 0.840 18.340 8.365 33.481 -99.200 -91.000 TYR 8 0.840 19.618 10.342 29.435 -99.200 -91.000 TYR 9 0.840 25.876 6.945 25.289 -99.200 -91.000 TYR 17 0.840 28.394 7.494 35.875 -99.200 -91.000 HIS 30 0.900 38.618 5.350 31.257 -99.200 -91.000 PHE 32 1.000 41.043 4.669 27.540 -99.200 -91.000 TRP 36 1.040 38.975 6.801 9.304 -99.200 -91.000 TRP6 36 1.020 37.785 4.733 9.127 -99.200 -91.000 PHE 37 1.000 41.863 13.618 8.165 -99.200 -91.000 PHE 39 1.000 31.694 9.430 5.990 -99.200 -91.000 HIS 44 0.900 31.007 15.105 -0.291 -99.200 -91.000 HIS 47 0.900 40.428 11.935 3.099 -99.200 -91.000 TRP 50 1.040 43.585 3.209 -4.319 -99.200 -91.000 TRP6 50 1.020 41.964 3.194 -6.066 -99.200 -91.000 TRP 54 1.040 33.610 -1.176 5.218 -99.200 -91.000 TRP6 54 1.020 32.297 -1.489 7.197 -99.200 -91.000 PHE 66 1.000 43.648 4.541 19.743 -99.200 -91.000 PHE 73 1.000 28.104 16.092 10.606 -99.200 -91.000 TYR 89 0.840 33.193 1.686 -4.698 -99.200 -91.000 PHE 117 1.000 31.013 4.014 24.325 -99.200 -91.000 TYR 122 0.840 27.110 20.857 10.353 -99.200 -91.000 HIS 123 0.900 36.566 18.896 11.352 -99.200 -91.000 HIS 129 0.900 38.849 26.958 2.753 -99.200 -91.000 TRP 134 1.040 26.124 29.956 14.851 -99.200 -91.000 TRP6 134 1.020 27.402 31.506 16.119 -99.200 -91.000 TYR 135 0.840 26.440 33.467 11.323 -99.200 -91.000 PHE 139 1.000 24.002 25.335 6.053 -99.200 -91.000 PHE 144 1.000 26.125 24.414 12.451 -99.200 -91.000 TRP 148 1.040 24.760 19.787 14.801 -99.200 -91.000 TRP6 148 1.020 25.588 17.594 15.139 -99.200 -91.000 PHE 155 1.000 24.094 9.222 10.945 -99.200 -91.000 TYR 158 0.840 22.739 3.776 13.097 -99.200 -91.000 TRP 159 1.040 24.972 0.041 20.592 -99.200 -91.000 TRP6 159 1.020 26.723 0.414 22.140 -99.200 -91.000 HIS 171 0.900 38.394 29.523 12.537 -99.200 -91.000 TYR 180 0.840 38.377 40.353 21.852 -99.200 -91.000 TRP 188 1.040 32.393 31.771 26.182 -99.200 -91.000 TRP6 188 1.020 32.686 29.444 25.717 -99.200 -91.000 TRP 197 1.040 31.200 27.788 20.533 -99.200 -91.000 TRP6 197 1.020 29.747 26.733 18.978 -99.200 -91.000 HIS 214 0.900 19.377 9.377 22.300 -99.200 -91.000 TRP 215 1.040 22.678 11.466 20.387 -99.200 -91.000 TRP6 215 1.020 23.056 12.517 18.282 -99.200 -91.000 PHE 218 1.000 31.932 15.132 23.700 -99.200 -91.000 PHE 224 1.000 42.252 35.911 19.057 -99.200 -91.000 TYR 233 0.840 47.576 32.404 30.806 -99.200 -91.000 TRP 235 1.040 52.171 32.403 27.561 -99.200 -91.000 TRP6 235 1.020 53.526 33.529 25.986 -99.200 -91.000 TYR 237 0.840 45.144 39.033 23.666 -99.200 -91.000 TRP 240 1.040 46.824 25.332 20.397 -99.200 -91.000 TRP6 240 1.020 48.448 25.384 18.638 -99.200 -91.000 TRP 241 1.040 42.049 28.725 14.299 -99.200 -91.000 TRP6 241 1.020 41.648 28.208 12.021 -99.200 -91.000 TYR 251 0.840 30.658 36.528 30.020 -99.200 -91.000 TYR 262 0.840 32.179 23.891 29.078 -99.200 -91.000 HIS 265 0.900 39.384 20.766 18.395 -99.200 -91.000 TYR 267 0.840 45.940 20.165 16.910 -99.200 -91.000 TYR 272 0.840 51.526 30.151 15.146 -99.200 -91.000 TYR 276 0.840 51.898 28.780 23.967 -99.200 -91.000 PHE 277 1.000 54.199 25.097 21.282 -99.200 -91.000 PHE 283 1.000 58.768 22.930 24.308 -99.200 -91.000 TRP 291 1.040 48.920 22.291 27.455 -99.200 -91.000 TRP6 291 1.020 50.575 20.710 28.047 -99.200 -91.000 TYR 292 0.840 44.702 25.269 36.432 -99.200 -91.000 HIS 293 0.900 46.344 30.304 34.159 -99.200 -91.000 HIS 294 0.900 45.803 28.971 26.233 -99.200 -91.000 PHE 295 1.000 43.320 22.374 27.693 -99.200 -91.000 TYR 297 0.840 39.101 27.794 33.692 -99.200 -91.000 TYR 304 0.840 31.170 22.958 33.965 -99.200 -91.000 PHE 311 1.000 45.828 14.116 22.483 -99.200 -91.000 TYR 315 0.840 56.350 10.859 19.860 -99.200 -91.000 HIS 317 0.900 57.870 9.587 13.630 -99.200 -91.000 TRP 326 1.040 52.782 20.323 22.881 -99.200 -91.000 TRP6 326 1.020 51.186 18.979 21.781 -99.200 -91.000 TRP 333 1.040 48.799 19.268 32.671 -99.200 -91.000 TRP6 333 1.020 46.692 19.505 31.591 -99.200 -91.000 PHE 339 1.000 42.339 17.684 32.169 -99.200 -91.000 PHE 342 1.000 42.796 9.497 24.712 -99.200 -91.000 PHE 343 1.000 36.608 11.364 20.837 -99.200 -91.000 TYR 344 0.840 47.403 11.521 18.522 -99.200 -91.000 TRP 345 1.040 43.784 15.841 13.057 -99.200 -91.000 TRP6 345 1.020 41.504 15.979 12.393 -99.200 -91.000 TRP 347 1.040 42.742 4.928 11.644 -99.200 -91.000 TRP6 347 1.020 44.030 3.464 13.004 -99.200 -91.000 TRP 362 1.040 46.076 5.889 4.000 -99.200 -91.000 TRP6 362 1.020 44.370 6.551 5.499 -99.200 -91.000 TRP 366 1.040 54.199 7.658 11.984 -99.200 -91.000 TRP6 366 1.020 56.409 7.478 11.109 -99.200 -91.000 TYR 370 0.840 49.446 2.257 20.180 -99.200 -91.000