============================================================================= 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 11 1.000 49.937 40.116 51.600 -99.200 -91.000 PHE 14 1.000 59.166 27.057 48.261 -99.200 -91.000 HIS 15 0.900 58.287 24.825 55.462 -99.200 -91.000 TYR 21 0.840 54.434 16.051 54.075 -99.200 -91.000 PHE 27 1.000 58.723 9.781 48.617 -99.200 -91.000 TYR 30 0.840 57.205 22.888 46.038 -99.200 -91.000 TYR 34 0.840 49.090 34.555 44.937 -99.200 -91.000 TRP 47 1.040 43.157 39.464 54.915 -99.200 -91.000 TRP6 47 1.020 45.477 39.513 54.447 -99.200 -91.000 TRP 53 1.040 54.965 26.128 39.234 -99.200 -91.000 TRP6 53 1.020 55.505 27.238 37.247 -99.200 -91.000 HIS 58 0.900 53.180 37.552 42.232 -99.200 -91.000 PHE 61 1.000 45.176 36.403 42.286 -99.200 -91.000 PHE 68 1.000 37.063 41.760 35.968 -99.200 -91.000 TRP 87 1.040 39.803 36.244 31.936 -99.200 -91.000 TRP6 87 1.020 39.521 38.110 33.367 -99.200 -91.000 HIS 88 0.900 44.396 31.565 37.473 -99.200 -91.000 TRP 115 1.040 27.410 32.246 53.409 -99.200 -91.000 TRP6 115 1.020 29.229 30.812 53.953 -99.200 -91.000 TYR 119 0.840 20.742 23.920 59.219 -99.200 -91.000 TYR 126 0.840 39.154 13.208 56.949 -99.200 -91.000 PHE 129 1.000 48.275 10.834 60.282 -99.200 -91.000 TYR 132 0.840 52.596 5.211 50.301 -99.200 -91.000 TRP 138 1.040 57.023 2.616 53.755 -99.200 -91.000 TRP6 138 1.020 54.642 2.672 53.823 -99.200 -91.000 PHE 154 1.000 43.327 15.170 64.985 -99.200 -91.000 PHE 166 1.000 45.954 -6.288 48.853 -99.200 -91.000 HIS 172 0.900 50.750 2.622 56.241 -99.200 -91.000 HIS 178 0.900 48.027 -6.191 64.882 -99.200 -91.000 TYR 194 0.840 44.588 0.349 44.666 -99.200 -91.000 PHE 200 1.000 36.086 -7.827 45.208 -99.200 -91.000 TRP 202 1.040 43.242 -2.383 49.403 -99.200 -91.000 TRP6 202 1.020 44.461 -2.216 51.422 -99.200 -91.000 TYR 205 0.840 43.501 -7.996 54.307 -99.200 -91.000 PHE 206 1.000 38.075 -2.014 52.107 -99.200 -91.000 TRP 209 1.040 41.036 -4.587 59.078 -99.200 -91.000 TRP6 209 1.020 42.208 -3.825 57.135 -99.200 -91.000 TRP 214 1.040 36.121 8.293 52.888 -99.200 -91.000 TRP6 214 1.020 35.406 9.871 54.518 -99.200 -91.000 PHE 221 1.000 36.301 10.476 40.657 -99.200 -91.000 TYR 227 0.840 35.191 6.282 41.510 -99.200 -91.000 TYR 250 0.840 31.388 17.206 43.280 -99.200 -91.000 HIS 268 0.900 41.579 21.213 44.415 -99.200 -91.000 PHE 275 1.000 33.086 23.765 50.103 -99.200 -91.000 TYR 284 0.840 18.634 20.586 47.911 -99.200 -91.000 PHE 285 1.000 21.785 14.111 42.621 -99.200 -91.000 HIS 292 0.900 40.589 16.002 49.313 -99.200 -91.000 TYR 294 0.840 48.377 18.054 50.614 -99.200 -91.000 TYR 302 0.840 35.819 32.287 53.754 -99.200 -91.000 PHE 305 1.000 33.590 30.960 59.161 -99.200 -91.000 TRP 313 1.040 25.209 12.422 57.803 -99.200 -91.000 TRP6 313 1.020 24.705 10.094 57.860 -99.200 -91.000 HIS 320 0.900 23.520 15.680 64.172 -99.200 -91.000 TRP 326 1.040 43.211 20.143 61.374 -99.200 -91.000 TRP6 326 1.020 41.748 21.996 61.348 -99.200 -91.000 PHE 333 1.000 52.775 28.303 53.981 -99.200 -91.000 HIS 347 0.900 34.879 23.129 70.245 -99.200 -91.000 TYR 366 0.840 57.037 29.937 57.120 -99.200 -91.000 TRP 368 1.040 58.087 31.958 45.317 -99.200 -91.000 TRP6 368 1.020 57.308 32.900 43.277 -99.200 -91.000 TYR 373 0.840 62.143 21.881 45.083 -99.200 -91.000