============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 10 1.000 8.089 73.361 30.810 -99.200 -91.000 PHE 39 1.000 11.890 70.522 17.036 -99.200 -91.000 PHE 41 1.000 13.751 68.378 23.433 -99.200 -91.000 TYR 50 0.840 15.516 66.610 17.472 -99.200 -91.000 PHE 66 1.000 25.897 71.206 7.853 -99.200 -91.000 PHE 76 1.000 25.014 55.097 26.254 -99.200 -91.000 PHE 80 1.000 25.564 46.259 20.743 -99.200 -91.000 PHE 86 1.000 24.010 52.097 12.279 -99.200 -91.000 TRP 89 1.040 33.715 59.247 15.710 -99.200 -91.000 TRP6 89 1.020 32.147 61.007 15.941 -99.200 -91.000 HIS 91 0.900 37.865 60.742 13.273 -99.200 -91.000 TRP 95 1.040 33.162 54.953 6.934 -99.200 -91.000 TRP6 95 1.020 33.610 56.211 4.985 -99.200 -91.000 HIS 99 0.900 32.309 53.696 1.390 -99.200 -91.000 PHE 106 1.000 26.772 45.045 2.102 -99.200 -91.000 TYR 114 0.840 25.504 38.875 -1.105 -99.200 -91.000 HIS 115 0.900 17.041 35.499 -6.195 -99.200 -91.000 TRP 129 1.040 3.917 33.053 7.943 -99.200 -91.000 TRP6 129 1.020 3.896 35.156 6.856 -99.200 -91.000 HIS 137 0.900 -2.324 35.034 16.392 -99.200 -91.000 PHE 157 1.000 27.535 34.969 10.738 -99.200 -91.000 TYR 159 0.840 25.900 29.847 13.186 -99.200 -91.000 PHE 161 1.000 22.225 33.813 13.568 -99.200 -91.000 PHE 164 1.000 11.426 31.427 9.711 -99.200 -91.000 TYR 165 0.840 14.375 23.840 11.109 -99.200 -91.000 HIS 170 0.900 22.674 30.444 17.736 -99.200 -91.000 PHE 172 1.000 25.133 36.792 17.224 -99.200 -91.000 TYR 197 0.840 20.678 51.830 36.860 -99.200 -91.000 PHE 204 1.000 26.221 46.573 26.892 -99.200 -91.000 HIS 235 0.900 31.885 38.945 -1.429 -99.200 -91.000 TYR 255 0.840 34.255 45.397 17.120 -99.200 -91.000 PHE 260 1.000 27.962 43.722 7.130 -99.200 -91.000 HIS 263 0.900 21.505 49.601 9.922 -99.200 -91.000 HIS 265 0.900 17.687 42.298 14.150 -99.200 -91.000 PHE 274 1.000 6.266 50.680 10.596 -99.200 -91.000 TYR 277 0.840 -0.679 49.674 9.738 -99.200 -91.000 PHE 278 1.000 1.561 52.530 6.050 -99.200 -91.000 HIS 284 0.900 -10.150 49.751 -3.430 -99.200 -91.000 TYR 304 0.840 19.395 40.061 -9.720 -99.200 -91.000 TYR 312 0.840 1.330 49.021 -6.848 -99.200 -91.000 TRP 324 1.040 4.733 55.241 10.150 -99.200 -91.000 TRP6 324 1.020 5.137 56.950 11.734 -99.200 -91.000 PHE 330 1.000 20.380 61.436 7.786 -99.200 -91.000 TYR 333 0.840 31.362 66.273 12.400 -99.200 -91.000 TYR 344 0.840 17.164 79.099 11.299 -99.200 -91.000 HIS 360 0.900 11.159 59.970 4.134 -99.200 -91.000 TRP 366 1.040 7.168 63.904 0.014 -99.200 -91.000 TRP6 366 1.020 7.810 62.105 -1.385 -99.200 -91.000 PHE 373 1.000 1.223 52.148 1.462 -99.200 -91.000 PHE 378 1.000 8.313 56.798 -3.294 -99.200 -91.000 HIS 387 0.900 20.394 65.646 -1.139 -99.200 -91.000 PHE 389 1.000 12.000 57.413 -0.295 -99.200 -91.000 PHE 392 1.000 17.235 52.250 1.990 -99.200 -91.000 PHE 404 1.000 21.559 41.220 2.318 -99.200 -91.000 HIS 407 0.900