============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. TYR 4 0.840 27.213 -1.963 19.009 -99.200 -91.000 TRP 9 1.040 33.901 -11.094 28.869 -99.200 -91.000 TRP6 9 1.020 34.377 -13.333 28.260 -99.200 -91.000 TYR 22 0.840 31.225 -18.151 35.386 -99.200 -91.000 TRP 49 1.040 41.575 -1.214 35.562 -99.200 -91.000 TRP6 49 1.020 41.424 -2.277 37.671 -99.200 -91.000 TYR 57 0.840 39.913 -6.716 36.264 -99.200 -91.000 TYR 61 0.840 41.826 -10.508 33.072 -99.200 -91.000 TYR 77 0.840 32.056 -0.652 25.613 -99.200 -91.000 PHE 80 1.000 42.235 1.536 25.566 -99.200 -91.000 HIS 81 0.900 38.030 1.358 34.045 -99.200 -91.000 TYR 82 0.840 42.663 6.300 28.083 -99.200 -91.000 TRP 86 1.040 38.119 -1.099 40.880 -99.200 -91.000 TRP6 86 1.020 36.705 -2.375 39.480 -99.200 -91.000 HIS 91 0.900 37.736 6.840 43.885 -99.200 -91.000 TRP 98 1.040 50.999 6.692 31.937 -99.200 -91.000 TRP6 98 1.020 49.034 6.894 30.634 -99.200 -91.000 TRP 107 1.040 54.166 12.653 22.030 -99.200 -91.000 TRP6 107 1.020 56.393 13.447 22.011 -99.200 -91.000 TYR 110 0.840 49.283 9.678 18.937 -99.200 -91.000 TYR 112 0.840 47.353 2.800 27.684 -99.200 -91.000 TRP 142 1.040 40.424 13.431 38.241 -99.200 -91.000 TRP6 142 1.020 39.109 12.888 40.130 -99.200 -91.000 TRP 150 1.040 35.008 22.969 31.333 -99.200 -91.000 TRP6 150 1.020 33.947 20.897 31.756 -99.200 -91.000 HIS 158 0.900 42.531 16.316 18.549 -99.200 -91.000 TRP 162 1.040 42.696 12.842 15.855 -99.200 -91.000 TRP6 162 1.020 42.754 12.398 13.533 -99.200 -91.000 HIS 178 0.900 30.782 4.882 30.798 -99.200 -91.000 TRP 183 1.040 20.159 9.464 36.679 -99.200 -91.000 TRP6 183 1.020 20.059 11.470 37.939 -99.200 -91.000 TRP 185 1.040 19.281 18.085 29.164 -99.200 -91.000 TRP6 185 1.020 20.682 17.572 27.332 -99.200 -91.000 TRP 190 1.040 28.877 21.813 33.684 -99.200 -91.000 TRP6 190 1.020 30.213 20.153 34.716 -99.200 -91.000 TRP 191 1.040 32.191 15.847 30.891 -99.200 -91.000 TRP6 191 1.020 32.992 15.034 28.818 -99.200 -91.000 TYR 192 0.840 28.999 14.276 25.847 -99.200 -91.000 PHE 206 1.000 32.214 12.613 20.698 -99.200 -91.000 PHE 213 1.000 18.491 4.179 34.116 -99.200 -91.000 TYR 214 0.840 25.198 0.847 37.620 -99.200 -91.000 PHE 216 1.000 22.327 -0.619 42.070 -99.200 -91.000 TYR 217 0.840 25.263 3.274 42.712 -99.200 -91.000 TRP 237 1.040 26.351 17.663 21.377 -99.200 -91.000 TRP6 237 1.020 25.442 17.521 23.554 -99.200 -91.000 TRP 248 1.040 15.650 -5.275 39.044 -99.200 -91.000 TRP6 248 1.020 14.845 -3.118 39.584 -99.200 -91.000 TYR 257 0.840 22.178 6.856 47.685 -99.200 -91.000 PHE 259 1.000 16.076 0.035 44.001 -99.200 -91.000 PHE 268 1.000 14.459 -4.911 45.025 -99.200 -91.000 PHE 276 1.000 16.398 -1.479 35.468 -99.200 -91.000 PHE 294 1.000 27.654 -3.165 25.474 -99.200 -91.000 TYR 295 0.840 22.800 -6.869 34.641 -99.200 -91.000 TRP 296 1.040 30.312 -3.253 35.384 -99.200 -91.000 TRP6 296 1.020 30.824 -3.391 37.697 -99.200 -91.000 TRP 300 1.040 33.411 -10.163 40.435 -99.200 -91.000 TRP6 300 1.020 34.202 -7.944 40.191 -99.200 -91.000 HIS 302 0.900 33.784 -16.490 44.234 -99.200 -91.000 PHE 316 1.000 25.987 -16.524 34.611 -99.200 -91.000 PHE 329 1.000 21.763 -9.469 28.023 -99.200 -91.000