============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. PHE 3 1.000 35.206 21.622 86.864 -99.200 -91.000 HIS 4 0.900 31.331 15.226 88.681 -99.200 -91.000 TRP 8 1.040 39.007 25.266 83.910 -99.200 -91.000 TRP6 8 1.020 40.142 23.479 82.846 -99.200 -91.000 TYR 17 0.840 40.783 45.143 95.417 -99.200 -91.000 HIS 32 0.900 27.918 57.516 96.387 -99.200 -91.000 TYR 42 0.840 28.685 43.708 81.291 -99.200 -91.000 HIS 44 0.900 33.578 38.413 83.153 -99.200 -91.000 PHE 65 1.000 16.057 40.103 83.751 -99.200 -91.000 PHE 105 1.000 10.527 53.543 80.910 -99.200 -91.000 TRP 109 1.040 5.925 51.239 85.704 -99.200 -91.000 TRP6 109 1.020 6.527 51.504 87.978 -99.200 -91.000 TYR 117 0.840 4.390 50.063 98.238 -99.200 -91.000 PHE 121 1.000 9.236 46.976 103.767 -99.200 -91.000 HIS 124 0.900 14.844 54.896 98.533 -99.200 -91.000 PHE 125 1.000 9.339 54.679 92.044 -99.200 -91.000 HIS 126 0.900 18.465 55.942 91.051 -99.200 -91.000 HIS 153 0.900 2.471 56.273 97.263 -99.200 -91.000 HIS 155 0.900 4.303 54.737 102.378 -99.200 -91.000 PHE 156 1.000 4.935 55.536 94.499 -99.200 -91.000 TYR 162 0.840 19.311 55.793 84.751 -99.200 -91.000 HIS 164 0.900 24.125 53.753 78.593 -99.200 -91.000 PHE 165 1.000 26.557 60.545 78.171 -99.200 -91.000 TYR 175 0.840 23.746 61.184 68.972 -99.200 -91.000 PHE 176 1.000 30.235 62.357 76.014 -99.200 -91.000 TYR 178 0.840 21.629 66.074 70.414 -99.200 -91.000 TYR 180 0.840 28.062 67.049 79.930 -99.200 -91.000 PHE 183 1.000 21.590 63.981 82.597 -99.200 -91.000 HIS 185 0.900 16.497 72.254 77.583 -99.200 -91.000 TRP 189 1.040 12.746 70.429 80.935 -99.200 -91.000 TRP6 189 1.020 12.585 68.647 79.388 -99.200 -91.000 HIS 198 0.900 22.551 57.180 87.768 -99.200 -91.000 PHE 208 1.000 35.097 62.977 77.701 -99.200 -91.000 PHE 213 1.000 26.293 65.504 85.627 -99.200 -91.000 PHE 218 1.000 34.856 50.783 85.702 -99.200 -91.000 TYR 223 0.840 32.257 42.666 84.054 -99.200 -91.000 TYR 237 0.840 42.192 52.281 85.219 -99.200 -91.000 PHE 243 1.000 34.903 34.029 80.513 -99.200 -91.000 HIS 246 0.900 42.157 28.138 80.491 -99.200 -91.000 HIS 251 0.900 39.876 9.352 70.312 -99.200 -91.000 PHE 263 1.000 26.936 16.326 63.307 -99.200 -91.000 TYR 267 0.840 40.192 19.172 57.793 -99.200 -91.000 TRP 274 1.040 49.771 12.847 64.844 -99.200 -91.000 TRP6 274 1.020 49.262 10.808 65.924 -99.200 -91.000 TYR 282 0.840 25.678 23.445 68.125 -99.200 -91.000 TRP 286 1.040 34.624 27.327 70.559 -99.200 -91.000 TRP6 286 1.020 35.813 29.207 71.364 -99.200 -91.000 HIS 292 0.900 36.900 27.747 58.344 -99.200 -91.000 PHE 293 1.000 39.660 32.203 67.539 -99.200 -91.000 HIS 294 0.900 44.424 29.402 63.389 -99.200 -91.000 HIS 346 0.900 37.012 33.071 63.171 -99.200 -91.000 TYR 352 0.840 30.086 46.287 75.737 -99.200 -91.000 TYR 360 0.840 22.857 25.673 80.732 -99.200 -91.000 PHE 366 1.000 33.681 32.925 90.174 -99.200 -91.000 PHE 367 1.000 42.315 30.530 89.580 -99.200 -91.000 HIS 369 0.900 42.981 38.155 98.600 -99.200 -91.000