============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. PHE 7 1.000 33.973 18.720 104.496 -99.200 -91.000 TRP 16 1.040 30.550 13.233 97.555 -99.200 -91.000 TRP6 16 1.020 28.425 13.512 98.545 -99.200 -91.000 HIS 21 0.900 35.162 18.218 99.228 -99.200 -91.000 TYR 22 0.840 40.455 12.442 106.153 -99.200 -91.000 PHE 32 1.000 43.041 24.123 102.367 -99.200 -91.000 TYR 38 0.840 24.822 20.701 111.808 -99.200 -91.000 PHE 60 1.000 31.040 24.474 116.424 -99.200 -91.000 PHE 66 1.000 29.709 23.976 110.599 -99.200 -91.000 HIS 84 0.900 24.252 21.624 97.464 -99.200 -91.000 TYR 85 0.840 16.427 28.082 98.988 -99.200 -91.000 PHE 94 1.000 21.290 30.445 112.158 -99.200 -91.000 TYR 103 0.840 39.003 31.664 101.230 -99.200 -91.000 PHE 105 1.000 35.150 23.311 97.643 -99.200 -91.000 TRP 108 1.040 27.176 20.922 88.653 -99.200 -91.000 TRP6 108 1.020 26.221 23.027 88.180 -99.200 -91.000 TYR 121 0.840 26.531 35.337 92.676 -99.200 -91.000 TYR 142 0.840 44.550 12.944 81.526 -99.200 -91.000 TYR 154 0.840 50.707 21.317 69.326 -99.200 -91.000 TRP 169 1.040 25.384 5.429 88.095 -99.200 -91.000 TRP6 169 1.020 26.208 7.628 88.358 -99.200 -91.000 TYR 170 0.840 20.495 9.248 85.974 -99.200 -91.000 TYR 172 0.840 16.811 0.228 77.706 -99.200 -91.000 TYR 181 0.840 19.357 11.559 96.404 -99.200 -91.000 TYR 183 0.840 17.983 6.153 90.004 -99.200 -91.000 PHE 196 1.000 24.971 19.561 78.277 -99.200 -91.000 HIS 198 0.900 30.789 17.967 87.482 -99.200 -91.000 TYR 205 0.840 38.981 26.502 82.726 -99.200 -91.000 TYR 210 0.840 30.977 32.068 79.367 -99.200 -91.000 PHE 211 1.000 27.808 25.690 74.034 -99.200 -91.000 PHE 219 1.000 15.083 12.241 73.014 -99.200 -91.000 HIS 246 0.900 20.349 9.803 73.969 -99.200 -91.000 PHE 249 1.000 24.205 21.822 74.033 -99.200 -91.000 PHE 264 1.000 26.932 14.119 77.740 -99.200 -91.000 PHE 270 1.000 36.423 -5.147 76.475 -99.200 -91.000 HIS 279 0.900 36.688 16.816 64.598 -99.200 -91.000 TYR 298 0.840 44.227 11.751 66.944 -99.200 -91.000 TYR 299 0.840 51.132 17.957 60.858 -99.200 -91.000 TYR 302 0.840 55.281 6.862 42.955 -99.200 -91.000 TYR 312 0.840 49.429 14.944 79.766 -99.200 -91.000 HIS 313 0.900 46.734 6.966 80.429 -99.200 -91.000 TYR 317 0.840 45.088 12.642 88.054 -99.200 -91.000 HIS 325 0.900 46.081 17.038 96.555 -99.200 -91.000 TYR 328 0.840 39.835 20.986 99.583 -99.200 -91.000 PHE 334 1.000 42.407 34.063 96.082 -99.200 -91.000 HIS 335 0.900 44.245 31.936 102.849 -99.200 -91.000 PHE 336 1.000 48.241 29.720 103.203 -99.200 -91.000 PHE 348 1.000 38.855 34.203 92.147 -99.200 -91.000 PHE 353 1.000 35.424 31.650 78.802 -99.200 -91.000 PHE 355 1.000 45.514 28.363 80.840 -99.200 -91.000 PHE 358 1.000 39.170 29.932 94.254 -99.200 -91.000 HIS 368 0.900 22.265 25.405 88.915 -99.200 -91.000 TYR 375 0.840 16.101 19.770 82.162 -99.200 -91.000 HIS 391 0.900 26.406 39.630 79.605 -99.200 -91.000 TYR 392 0.840 21.843 40.303 86.029 -99.200 -91.000