============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 9 1.000 20.757 116.739 39.788 -99.200 -91.000 PHE 16 1.000 22.562 113.167 48.575 -99.200 -91.000 TRP 20 1.040 24.944 107.653 46.676 -99.200 -91.000 TRP6 20 1.020 24.146 107.259 44.483 -99.200 -91.000 HIS 21 0.900 29.835 108.182 40.720 -99.200 -91.000 HIS 44 0.900 25.419 121.202 29.481 -99.200 -91.000 TYR 48 0.840 30.178 119.352 30.138 -99.200 -91.000 PHE 55 1.000 30.172 112.796 38.311 -99.200 -91.000 TRP 87 1.040 8.580 112.020 46.821 -99.200 -91.000 TRP6 87 1.020 9.758 111.982 44.759 -99.200 -91.000 PHE 102 1.000 8.337 122.676 48.347 -99.200 -91.000 HIS 111 0.900 9.153 116.424 49.149 -99.200 -91.000 TYR 132 0.840 18.775 115.002 64.796 -99.200 -91.000 TYR 141 0.840 17.550 109.741 62.576 -99.200 -91.000 HIS 143 0.900 12.348 104.364 61.310 -99.200 -91.000 PHE 161 1.000 35.087 126.960 65.373 -99.200 -91.000 PHE 169 1.000 40.646 125.838 76.091 -99.200 -91.000 HIS 180 0.900 28.270 131.433 52.959 -99.200 -91.000 TYR 182 0.840 29.237 134.693 43.888 -99.200 -91.000 HIS 193 0.900 16.747 138.660 48.622 -99.200 -91.000 PHE 254 1.000 49.445 128.197 76.154 -99.200 -91.000 PHE 262 1.000 39.954 124.535 68.006 -99.200 -91.000 PHE 286 1.000 41.728 126.075 53.506 -99.200 -91.000 TRP 313 1.040 40.533 128.929 55.785 -99.200 -91.000 TRP6 313 1.020 40.274 130.772 54.331 -99.200 -91.000 TYR 314 0.840 31.820 127.798 56.207 -99.200 -91.000 TRP 318 1.040 33.399 117.815 48.202 -99.200 -91.000 TRP6 318 1.020 32.534 116.589 46.376 -99.200 -91.000 TYR 320 0.840 24.506 121.446 54.240 -99.200 -91.000 TRP 335 1.040 13.131 100.265 61.345 -99.200 -91.000 TRP6 335 1.020 12.081 100.143 63.462 -99.200 -91.000