============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 3 0.900 60.552 27.960 -15.430 -99.200 -91.000 PHE 4 1.000 61.303 33.026 -9.806 -99.200 -91.000 TYR 20 0.840 61.585 26.567 6.706 -99.200 -91.000 PHE 35 1.000 47.965 44.743 1.361 -99.200 -91.000 HIS 39 0.900 49.966 41.878 5.074 -99.200 -91.000 HIS 44 0.900 50.070 37.958 8.009 -99.200 -91.000 HIS 45 0.900 46.482 42.180 11.473 -99.200 -91.000 HIS 53 0.900 49.499 20.253 20.997 -99.200 -91.000 TYR 55 0.840 41.589 22.044 16.072 -99.200 -91.000 TYR 61 0.840 40.448 20.351 11.613 -99.200 -91.000 TRP 72 1.040 53.824 25.956 14.854 -99.200 -91.000 TRP6 72 1.020 54.242 27.596 13.192 -99.200 -91.000 TYR 73 0.840 58.072 22.466 21.008 -99.200 -91.000 HIS 80 0.900 66.889 36.889 14.689 -99.200 -91.000 HIS 81 0.900 62.771 37.328 13.935 -99.200 -91.000 PHE 84 1.000 54.545 26.333 21.980 -99.200 -91.000 PHE 92 1.000 35.891 28.830 30.968 -99.200 -91.000 PHE 100 1.000 36.187 24.531 21.269 -99.200 -91.000 HIS 111 0.900 43.750 11.633 17.780 -99.200 -91.000 TRP 127 1.040 44.726 27.974 35.520 -99.200 -91.000 TRP6 127 1.020 43.431 26.068 34.996 -99.200 -91.000 TYR 136 0.840 30.192 27.868 32.484 -99.200 -91.000 PHE 140 1.000 46.239 23.655 31.554 -99.200 -91.000 PHE 148 1.000 55.008 35.002 21.441 -99.200 -91.000 TYR 156 0.840 57.859 28.788 8.670 -99.200 -91.000 HIS 170 0.900 54.229 47.220 -0.524 -99.200 -91.000 PHE 176 1.000 45.846 33.363 -10.120 -99.200 -91.000 TYR 192 0.840 57.792 37.658 -11.944 -99.200 -91.000 TRP 204 1.040 42.362 40.718 -0.914 -99.200 -91.000 TRP6 204 1.020 43.404 40.990 1.192 -99.200 -91.000 TYR 221 0.840 31.627 35.865 8.866 -99.200 -91.000 PHE 227 1.000 46.979 42.735 22.541 -99.200 -91.000 PHE 228 1.000 39.862 44.597 26.934 -99.200 -91.000 TYR 235 0.840 43.093 38.028 35.132 -99.200 -91.000 PHE 241 1.000 44.289 33.680 33.102 -99.200 -91.000 PHE 244 1.000 40.786 33.123 27.843 -99.200 -91.000 TYR 253 0.840 32.993 36.054 24.295 -99.200 -91.000 TYR 254 0.840 39.875 34.637 19.885 -99.200 -91.000 PHE 256 1.000 46.062 34.609 22.249 -99.200 -91.000 PHE 259 1.000 52.146 35.710 26.158 -99.200 -91.000 TYR 268 0.840 31.026 37.184 20.508 -99.200 -91.000 HIS 269 0.900 36.718 31.251 16.673 -99.200 -91.000 PHE 271 1.000 28.983 40.139 15.765 -99.200 -91.000 PHE 284 1.000 38.940 47.246 19.642 -99.200 -91.000 TYR 287 0.840 31.687 47.839 12.480 -99.200 -91.000 PHE 297 1.000 34.979 35.386 28.408 -99.200 -91.000 TYR 301 0.840 31.825 33.536 31.685 -99.200 -91.000 TYR 317 0.840 38.003 34.434 12.922 -99.200 -91.000 HIS 324 0.900 35.467 20.652 9.213 -99.200 -91.000 PHE 325 1.000 42.020 24.445 8.645 -99.200 -91.000 HIS 330 0.900 41.663 24.360 -10.633 -99.200 -91.000 HIS 333 0.900 43.934 23.873 -14.823 -99.200 -91.000 PHE 342 1.000 44.041 27.448 5.608 -99.200 -91.000 HIS 345 0.900 39.456 25.729 12.408 -99.200 -91.000 PHE 347 1.000 50.322 31.760 12.362 -99.200 -91.000 PHE 349 1.000 45.346 22.794 12.565 -99.200 -91.000 HIS 368 0.900 51.610 15.847 6.821 -99.200 -91.000 PHE 373 1.000 42.093 19.822 6.583 -99.200 -91.000