============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. PHE 4 1.000 54.043 -5.570 43.274 -99.200 -91.000 PHE 11 1.000 47.141 -7.167 42.762 -99.200 -91.000 PHE 17 1.000 52.204 -14.723 27.913 -99.200 -91.000 TYR 29 0.840 48.245 14.968 10.034 -99.200 -91.000 HIS 46 0.900 44.070 27.948 5.385 -99.200 -91.000 TYR 56 0.840 57.929 22.930 -7.061 -99.200 -91.000 TYR 70 0.840 73.892 8.280 -8.561 -99.200 -91.000 PHE 80 1.000 79.402 8.120 1.298 -99.200 -91.000 TYR 81 0.840 75.510 13.459 -3.534 -99.200 -91.000 TYR 85 0.840 67.701 11.391 -6.519 -99.200 -91.000 HIS 91 0.900 65.219 14.963 5.548 -99.200 -91.000 PHE 105 1.000 72.816 17.266 17.971 -99.200 -91.000 TYR 108 0.840 75.909 8.876 5.770 -99.200 -91.000 TYR 116 0.840 62.592 26.404 5.091 -99.200 -91.000 TYR 119 0.840 76.049 24.742 4.118 -99.200 -91.000 PHE 124 1.000 73.947 22.042 0.608 -99.200 -91.000 TYR 129 0.840 84.129 18.428 -6.447 -99.200 -91.000 HIS 144 0.900 80.285 12.037 6.184 -99.200 -91.000 TYR 145 0.840 76.531 18.238 2.597 -99.200 -91.000 HIS 151 0.900 71.740 28.310 15.215 -99.200 -91.000 PHE 152 1.000 72.531 19.752 9.050 -99.200 -91.000 TYR 171 0.840 69.187 18.216 31.811 -99.200 -91.000 TYR 185 0.840 65.559 16.041 10.617 -99.200 -91.000 PHE 186 1.000 65.704 8.418 14.931 -99.200 -91.000 HIS 197 0.900 66.587 0.768 25.346 -99.200 -91.000 PHE 200 1.000 63.775 6.676 20.099 -99.200 -91.000 PHE 202 1.000 70.637 8.458 29.275 -99.200 -91.000 PHE 212 1.000 64.258 11.318 20.594 -99.200 -91.000 PHE 213 1.000 60.834 14.038 10.444 -99.200 -91.000 TYR 219 0.840 63.800 -2.267 0.886 -99.200 -91.000 TYR 229 0.840 60.462 -2.091 11.779 -99.200 -91.000 TYR 241 0.840 62.151 3.698 24.418 -99.200 -91.000 PHE 254 1.000 51.019 22.252 2.175 -99.200 -91.000 TYR 257 0.840 54.411 24.168 8.720 -99.200 -91.000 PHE 274 1.000 55.369 16.212 21.782 -99.200 -91.000 TYR 281 0.840 56.210 5.350 -1.649 -99.200 -91.000 HIS 285 0.900 59.622 13.093 -5.654 -99.200 -91.000 HIS 292 0.900 50.000 16.977 -9.598 -99.200 -91.000 TYR 293 0.840 48.519 23.875 -1.729 -99.200 -91.000 TRP 299 1.040 49.351 30.385 -4.718 -99.200 -91.000 TRP6 299 1.020 49.655 29.563 -2.517 -99.200 -91.000 TRP 300 1.040 55.654 26.019 -10.530 -99.200 -91.000 TRP6 300 1.020 57.308 27.569 -9.915 -99.200 -91.000 TRP 308 1.040 63.019 26.144 -9.437 -99.200 -91.000 TRP6 308 1.020 64.607 27.559 -8.475 -99.200 -91.000 PHE 320 1.000 80.323 19.399 -10.859 -99.200 -91.000 PHE 335 1.000 100.442 16.868 10.755 -99.200 -91.000 TYR 339 0.840 94.492 15.975 21.969 -99.200 -91.000 HIS 356 0.900 108.588 11.947 3.309 -99.200 -91.000 TYR 360 0.840 112.390 11.223 0.489 -99.200 -91.000 HIS 363 0.900 109.055 10.531 -5.624 -99.200 -91.000 TYR 364 0.840 104.588 12.533 -0.709 -99.200 -91.000 HIS 368 0.900 96.215 17.797 -8.131 -99.200 -91.000 PHE 369 1.000 96.237 18.275 -1.351 -99.200 -91.000