============================================================================= 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. HIS 3 0.900 63.870 125.966 26.807 -99.200 -91.000 PHE 9 1.000 61.556 115.943 21.630 -99.200 -91.000 PHE 10 1.000 64.309 108.567 20.129 -99.200 -91.000 HIS 26 0.900 48.434 100.540 17.237 -99.200 -91.000 TYR 43 0.840 51.610 99.786 23.018 -99.200 -91.000 TRP 45 1.040 53.843 105.359 27.524 -99.200 -91.000 TRP6 45 1.020 51.713 105.898 26.716 -99.200 -91.000 HIS 50 0.900 57.240 110.789 30.144 -99.200 -91.000 TRP 83 1.040 44.412 91.476 45.344 -99.200 -91.000 TRP6 83 1.020 43.058 92.288 43.615 -99.200 -91.000 TYR 89 0.840 45.205 84.739 44.180 -99.200 -91.000 TYR 92 0.840 40.400 91.655 38.386 -99.200 -91.000 HIS 103 0.900 62.681 84.779 49.773 -99.200 -91.000 TYR 109 0.840 52.302 95.471 37.059 -99.200 -91.000 PHE 121 1.000 39.125 104.343 56.118 -99.200 -91.000 TYR 124 0.840 48.286 104.094 58.479 -99.200 -91.000 TYR 128 0.840 31.564 111.255 63.916 -99.200 -91.000 TYR 136 0.840 44.690 111.965 43.382 -99.200 -91.000 HIS 137 0.900 47.535 104.276 43.098 -99.200 -91.000 TRP 140 1.040 52.957 103.369 34.696 -99.200 -91.000 TRP6 140 1.020 52.125 103.600 32.497 -99.200 -91.000 PHE 142 1.000 50.048 92.835 32.399 -99.200 -91.000 PHE 150 1.000 40.858 98.077 18.237 -99.200 -91.000 PHE 158 1.000 44.995 99.612 32.737 -99.200 -91.000 TYR 164 0.840 40.791 103.071 44.963 -99.200 -91.000 PHE 166 1.000 38.715 104.692 52.033 -99.200 -91.000 TYR 177 0.840 28.521 107.991 41.670 -99.200 -91.000 PHE 181 1.000 27.838 112.756 37.139 -99.200 -91.000 TYR 184 0.840 36.264 110.837 37.091 -99.200 -91.000 PHE 188 1.000 37.054 112.213 31.562 -99.200 -91.000 HIS 211 0.900 26.159 108.108 36.813 -99.200 -91.000 PHE 213 1.000 31.902 110.946 34.111 -99.200 -91.000 TYR 225 0.840 21.926 101.133 22.253 -99.200 -91.000 TYR 242 0.840 34.652 120.085 43.292 -99.200 -91.000 TRP 253 1.040 26.127 117.557 33.290 -99.200 -91.000 TRP6 253 1.020 27.271 117.110 31.266 -99.200 -91.000 TYR 257 0.840 18.074 105.882 27.525 -99.200 -91.000 HIS 264 0.900 19.319 101.036 24.798 -99.200 -91.000 TYR 269 0.840 17.463 105.140 22.391 -99.200 -91.000 PHE 290 1.000 30.357 99.620 40.380 -99.200 -91.000 TYR 291 0.840 27.515 103.341 47.475 -99.200 -91.000 PHE 292 1.000 34.018 100.310 46.645 -99.200 -91.000 TYR 296 0.840 36.293 96.024 47.230 -99.200 -91.000 HIS 315 0.900 27.648 102.478 53.393 -99.200 -91.000 TYR 319 0.840 34.795 107.932 43.399 -99.200 -91.000 HIS 335 0.900 41.025 111.435 13.639 -99.200 -91.000 TRP 342 1.040 48.796 116.393 20.196 -99.200 -91.000 TRP6 342 1.020 47.929 114.438 21.214 -99.200 -91.000 PHE 349 1.000 57.463 120.478 22.379 -99.200 -91.000 TYR 371 0.840 63.992 127.511 21.098 -99.200 -91.000 TYR 383 0.840 64.661 126.825 15.256 -99.200 -91.000 PHE 394 1.000 55.369 124.240 4.832 -99.200 -91.000 TRP 404 1.040 48.303 128.461 18.412 -99.200 -91.000 TRP6 404 1.020 46.923 129.760 17.020 -99.200 -91.000 HIS 407 0.900 53.719 127.527 8.362 -99.200 -91.000