============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. PHE 21 1.000 11.986 44.547 76.597 -99.200 -91.000 HIS 23 0.900 5.719 53.967 71.199 -99.200 -91.000 HIS 25 0.900 2.554 49.232 69.757 -99.200 -91.000 PHE 38 1.000 7.077 58.951 68.726 -99.200 -91.000 HIS 57 0.900 35.479 56.735 70.821 -99.200 -91.000 PHE 61 1.000 19.153 59.250 65.508 -99.200 -91.000 HIS 73 0.900 -2.081 53.158 64.865 -99.200 -91.000 TYR 77 0.840 -0.273 65.386 59.902 -99.200 -91.000 HIS 92 0.900 25.581 63.554 65.645 -99.200 -91.000 PHE 96 1.000 11.906 60.340 61.448 -99.200 -91.000 HIS 97 0.900 15.580 54.800 54.581 -99.200 -91.000 PHE 121 1.000 7.760 61.360 59.334 -99.200 -91.000 PHE 129 1.000 8.004 53.226 55.809 -99.200 -91.000 TYR 131 0.840 15.066 56.295 64.007 -99.200 -91.000 HIS 132 0.900 20.079 56.862 57.099 -99.200 -91.000 TRP 141 1.040 32.832 57.802 61.220 -99.200 -91.000 TRP6 141 1.020 33.131 59.838 62.370 -99.200 -91.000 HIS 142 0.900 27.586 61.496 61.920 -99.200 -91.000 HIS 160 0.900 -6.891 43.514 58.420 -99.200 -91.000 TYR 169 0.840 1.839 43.529 67.169 -99.200 -91.000 TYR 173 0.840 10.613 40.549 72.393 -99.200 -91.000 TYR 174 0.840 14.211 48.339 65.981 -99.200 -91.000 PHE 180 1.000 28.828 48.687 66.093 -99.200 -91.000 TYR 181 0.840 31.788 48.100 58.235 -99.200 -91.000 TYR 190 0.840 38.273 43.562 66.871 -99.200 -91.000 TYR 193 0.840 41.126 54.350 67.048 -99.200 -91.000 TYR 200 0.840 36.439 60.211 58.770 -99.200 -91.000 HIS 214 0.900 33.330 43.390 66.553 -99.200 -91.000 PHE 217 1.000 20.593 39.843 65.401 -99.200 -91.000 HIS 242 0.900 16.759 41.540 61.766 -99.200 -91.000 HIS 252 0.900 16.301 29.883 59.765 -99.200 -91.000 HIS 257 0.900 8.921 26.795 60.167 -99.200 -91.000 TYR 260 0.840 0.262 35.048 58.362 -99.200 -91.000 TRP 262 1.040 3.456 42.360 55.999 -99.200 -91.000 TRP6 262 1.020 2.990 41.377 58.105 -99.200 -91.000 PHE 267 1.000 3.230 46.597 58.462 -99.200 -91.000 TRP 278 1.040 12.485 37.280 57.796 -99.200 -91.000 TRP6 278 1.020 12.086 35.323 59.088 -99.200 -91.000 PHE 279 1.000 18.565 39.990 50.898 -99.200 -91.000 PHE 289 1.000 1.188 37.578 63.651 -99.200 -91.000 TYR 290 0.840 6.967 30.599 64.583 -99.200 -91.000 PHE 292 1.000 8.179 31.807 69.312 -99.200 -91.000 TYR 298 0.840 11.777 28.337 69.169 -99.200 -91.000 TYR 300 0.840 15.345 37.166 64.604 -99.200 -91.000 HIS 303 0.900 20.813 29.927 58.136 -99.200 -91.000 PHE 309 1.000 25.126 30.470 65.297 -99.200 -91.000 HIS 316 0.900 20.824 32.333 72.697 -99.200 -91.000 PHE 317 1.000 12.183 35.322 70.077 -99.200 -91.000 TRP 323 1.040 8.540 17.890 72.199 -99.200 -91.000 TRP6 323 1.020 10.052 19.359 71.140 -99.200 -91.000