============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 5 1.000 59.929 17.495 48.742 -99.200 -91.000 TYR 19 0.840 60.559 21.913 30.130 -99.200 -91.000 PHE 26 1.000 61.271 20.427 39.896 -99.200 -91.000 HIS 31 0.900 77.043 18.441 39.249 -99.200 -91.000 TYR 33 0.840 70.830 24.659 45.369 -99.200 -91.000 TYR 36 0.840 66.145 14.582 49.595 -99.200 -91.000 PHE 37 1.000 64.243 17.848 41.837 -99.200 -91.000 HIS 43 0.900 50.127 17.153 48.772 -99.200 -91.000 TRP 48 1.040 37.122 8.750 42.402 -99.200 -91.000 TRP6 48 1.020 37.054 8.534 40.059 -99.200 -91.000 HIS 52 0.900 44.512 1.062 34.139 -99.200 -91.000 TYR 65 0.840 59.540 14.772 38.826 -99.200 -91.000 PHE 78 1.000 60.458 11.213 47.820 -99.200 -91.000 HIS 86 0.900 57.035 12.812 52.191 -99.200 -91.000 TRP 91 1.040 47.969 13.167 63.748 -99.200 -91.000 TRP6 91 1.020 45.674 13.537 63.206 -99.200 -91.000 TYR 98 0.840 46.132 28.264 65.307 -99.200 -91.000 PHE 108 1.000 39.085 24.512 51.358 -99.200 -91.000 TYR 125 0.840 47.414 19.983 47.952 -99.200 -91.000 TYR 136 0.840 62.590 14.437 52.397 -99.200 -91.000 HIS 150 0.900 49.123 25.062 48.868 -99.200 -91.000 PHE 161 1.000 57.688 20.442 65.676 -99.200 -91.000 TYR 165 0.840 55.424 21.202 69.918 -99.200 -91.000 PHE 169 1.000 59.916 20.778 61.342 -99.200 -91.000 TYR 203 0.840 45.391 20.958 28.420 -99.200 -91.000 TYR 230 0.840 55.895 40.471 29.288 -99.200 -91.000 TYR 245 0.840 60.422 32.574 20.058 -99.200 -91.000 TYR 260 0.840 60.040 36.723 16.056 -99.200 -91.000 TYR 265 0.840 50.461 39.841 17.027 -99.200 -91.000 PHE 268 1.000 56.099 35.685 18.945 -99.200 -91.000 TYR 287 0.840 56.017 9.473 28.417 -99.200 -91.000 HIS 288 0.900 56.536 7.811 23.547 -99.200 -91.000 HIS 289 0.900 65.274 3.777 26.653 -99.200 -91.000 TRP 290 1.040 63.707 7.451 31.357 -99.200 -91.000 TRP6 290 1.020 65.029 6.295 32.938 -99.200 -91.000