============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. PHE 1 1.000 11.129 64.074 46.273 -99.200 -91.000 TYR 18 0.840 25.328 45.123 34.409 -99.200 -91.000 PHE 20 1.000 35.147 43.906 40.582 -99.200 -91.000 HIS 50 0.900 32.651 41.428 52.303 -99.200 -91.000 TYR 54 0.840 38.659 50.411 49.830 -99.200 -91.000 TYR 66 0.840 11.834 36.623 39.201 -99.200 -91.000 HIS 70 0.900 8.605 47.362 44.890 -99.200 -91.000 PHE 100 1.000 15.718 36.111 28.099 -99.200 -91.000 PHE 112 1.000 10.976 46.468 35.019 -99.200 -91.000 PHE 116 1.000 11.970 43.383 31.074 -99.200 -91.000 TYR 128 0.840 10.117 39.986 17.612 -99.200 -91.000 TRP 131 1.040 8.398 45.202 21.660 -99.200 -91.000 TRP6 131 1.020 7.660 44.537 19.524 -99.200 -91.000 PHE 133 1.000 8.320 35.547 25.561 -99.200 -91.000 PHE 153 1.000 35.397 47.336 12.228 -99.200 -91.000 PHE 161 1.000 44.449 52.351 10.376 -99.200 -91.000 HIS 176 0.900 26.936 39.375 20.060 -99.200 -91.000 TRP 184 1.040 35.592 47.167 6.386 -99.200 -91.000 TRP6 184 1.020 37.481 47.716 7.699 -99.200 -91.000 HIS 186 0.900 29.168 56.027 6.875 -99.200 -91.000 PHE 212 1.000 33.348 40.938 9.773 -99.200 -91.000 TYR 220 0.840 36.383 28.802 17.586 -99.200 -91.000 TYR 230 0.840 34.821 35.800 32.353 -99.200 -91.000 TYR 231 0.840 37.184 39.860 33.062 -99.200 -91.000 PHE 245 1.000 19.742 53.634 35.710 -99.200 -91.000 TYR 262 0.840 19.754 51.033 9.185 -99.200 -91.000 TYR 268 0.840 14.059 44.520 20.009 -99.200 -91.000 PHE 296 1.000 20.724 46.203 9.005 -99.200 -91.000 HIS 298 0.900 22.532 36.347 4.342 -99.200 -91.000