============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. PHE 12 1.000 8.283 50.396 39.140 -99.200 -91.000 HIS 23 0.900 4.465 46.743 54.148 -99.200 -91.000 PHE 25 1.000 5.332 43.498 51.920 -99.200 -91.000 PHE 26 1.000 13.481 46.540 49.443 -99.200 -91.000 TYR 36 0.840 20.079 41.356 53.995 -99.200 -91.000 TYR 40 0.840 21.722 52.213 56.375 -99.200 -91.000 PHE 42 1.000 11.860 52.177 50.063 -99.200 -91.000 TYR 54 0.840 9.082 39.496 55.257 -99.200 -91.000 PHE 59 1.000 6.019 38.316 49.774 -99.200 -91.000 HIS 78 0.900 22.459 35.843 36.886 -99.200 -91.000 PHE 91 1.000 1.219 35.092 48.837 -99.200 -91.000 PHE 103 1.000 22.767 37.585 32.318 -99.200 -91.000 TYR 115 0.840 5.185 48.142 35.503 -99.200 -91.000 TYR 119 0.840 20.738 41.123 37.283 -99.200 -91.000 TRP 121 1.040 26.815 37.516 35.579 -99.200 -91.000 TRP6 121 1.020 26.716 37.349 37.930 -99.200 -91.000 TYR 132 0.840 24.878 44.679 45.336 -99.200 -91.000 TYR 136 0.840 21.521 51.448 46.145 -99.200 -91.000 PHE 140 1.000 19.069 55.992 46.272 -99.200 -91.000 PHE 152 1.000 16.399 59.307 39.565 -99.200 -91.000 TYR 166 0.840 31.912 48.496 41.304 -99.200 -91.000 PHE 180 1.000 40.370 35.793 51.695 -99.200 -91.000 HIS 184 0.900 42.164 33.880 55.039 -99.200 -91.000 TYR 191 0.840 32.948 32.878 62.964 -99.200 -91.000 TYR 198 0.840 24.179 40.923 58.431 -99.200 -91.000 TYR 202 0.840 22.476 36.057 54.417 -99.200 -91.000 TYR 204 0.840 33.732 36.680 50.436 -99.200 -91.000 TRP 212 1.040 31.247 22.498 48.732 -99.200 -91.000 TRP6 212 1.020 32.061 20.506 47.778 -99.200 -91.000 HIS 214 0.900 32.009 24.106 58.227 -99.200 -91.000 HIS 216 0.900 27.070 33.398 62.640 -99.200 -91.000 HIS 219 0.900 24.424 44.508 63.253 -99.200 -91.000 TYR 223 0.840 33.047 40.831 67.332 -99.200 -91.000 PHE 224 1.000 32.292 44.811 70.409 -99.200 -91.000 HIS 225 0.900 25.633 43.535 73.272 -99.200 -91.000 PHE 228 1.000 32.398 40.076 73.321 -99.200 -91.000 PHE 237 1.000 35.430 37.031 63.570 -99.200 -91.000 PHE 256 1.000 36.913 41.916 71.681 -99.200 -91.000 TYR 260 0.840 41.073 41.046 73.640 -99.200 -91.000 TYR 272 0.840 38.047 50.021 48.813 -99.200 -91.000 PHE 274 1.000 33.369 55.029 48.038 -99.200 -91.000 TYR 284 0.840 21.738 56.181 51.437 -99.200 -91.000 TYR 297 0.840 40.312 40.601 49.379 -99.200 -91.000 HIS 307 0.900 35.184 24.180 45.871 -99.200 -91.000 HIS 311 0.900 32.602 20.845 42.495 -99.200 -91.000 TYR 314 0.840 24.765 18.364 48.745 -99.200 -91.000 TRP 315 1.040 22.167 25.193 39.143 -99.200 -91.000 TRP6 315 1.020 24.237 26.248 39.612 -99.200 -91.000 TYR 319 0.840 17.812 21.747 45.746 -99.200 -91.000