============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 6 1.000 12.766 108.185 42.501 -99.200 -91.000 TYR 16 0.840 14.595 93.279 32.751 -99.200 -91.000 TRP 18 1.040 7.680 93.291 41.771 -99.200 -91.000 TRP6 18 1.020 6.392 94.745 43.137 -99.200 -91.000 PHE 33 1.000 8.207 100.283 44.326 -99.200 -91.000 TRP 36 1.040 4.744 108.650 32.708 -99.200 -91.000 TRP6 36 1.020 3.989 107.565 30.736 -99.200 -91.000 TYR 40 0.840 0.471 107.975 42.372 -99.200 -91.000 PHE 43 1.000 2.557 100.133 41.642 -99.200 -91.000 TYR 47 0.840 1.216 98.744 48.333 -99.200 -91.000 PHE 52 1.000 0.583 95.673 42.182 -99.200 -91.000 PHE 72 1.000 10.704 110.513 38.004 -99.200 -91.000 PHE 76 1.000 6.198 117.485 32.118 -99.200 -91.000 TYR 92 0.840 0.744 114.047 33.959 -99.200 -91.000 TYR 98 0.840 3.385 116.354 38.069 -99.200 -91.000 HIS 108 0.900 18.060 116.598 51.397 -99.200 -91.000 TYR 111 0.840 11.221 108.919 53.024 -99.200 -91.000 HIS 119 0.900 16.581 106.292 32.951 -99.200 -91.000 TYR 139 0.840 16.652 110.373 16.279 -99.200 -91.000 TYR 148 0.840 18.206 116.371 29.399 -99.200 -91.000 TYR 156 0.840 17.196 119.427 38.450 -99.200 -91.000 PHE 157 1.000 16.494 111.781 42.445 -99.200 -91.000 TYR 172 0.840 17.331 94.594 23.041 -99.200 -91.000 HIS 173 0.900 24.369 93.562 21.514 -99.200 -91.000 TYR 182 0.840 14.935 98.665 21.216 -99.200 -91.000 TYR 202 0.840 35.950 113.749 32.963 -99.200 -91.000 HIS 203 0.900 31.423 115.912 32.890 -99.200 -91.000 TYR 208 0.840 28.726 116.261 42.149 -99.200 -91.000 PHE 231 1.000 11.285 93.343 19.509 -99.200 -91.000 TYR 234 0.840 12.615 86.262 16.054 -99.200 -91.000 TYR 238 0.840 17.980 84.295 17.739 -99.200 -91.000 TYR 242 0.840 19.075 79.799 17.648 -99.200 -91.000 PHE 260 1.000 29.074 93.409 41.795 -99.200 -91.000 TYR 275 0.840 26.036 93.675 26.351 -99.200 -91.000 PHE 284 1.000 28.892 86.888 12.470 -99.200 -91.000