============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. TYR 14 0.840 31.342 75.673 0.591 -99.200 -91.000 TYR 20 0.840 31.800 71.409 -2.734 -99.200 -91.000 HIS 22 0.900 38.265 66.906 5.266 -99.200 -91.000 PHE 40 1.000 25.231 74.570 -9.429 -99.200 -91.000 TYR 43 0.840 22.262 73.646 -3.324 -99.200 -91.000 TYR 44 0.840 23.972 80.183 0.166 -99.200 -91.000 PHE 64 1.000 9.822 79.193 8.635 -99.200 -91.000 TRP 71 1.040 14.360 70.456 16.620 -99.200 -91.000 TRP6 71 1.020 13.558 72.205 17.995 -99.200 -91.000 TYR 96 0.840 9.963 60.617 -15.259 -99.200 -91.000 HIS 105 0.900 13.591 64.523 10.495 -99.200 -91.000 PHE 123 1.000 9.721 59.763 -3.307 -99.200 -91.000 TYR 125 0.840 10.870 49.389 -3.457 -99.200 -91.000 PHE 133 1.000 17.114 59.673 16.303 -99.200 -91.000 TYR 148 0.840 32.620 48.579 24.935 -99.200 -91.000 TYR 152 0.840 25.424 45.887 11.606 -99.200 -91.000 TRP 156 1.040 15.844 52.373 8.540 -99.200 -91.000 TRP6 156 1.020 17.111 53.132 6.691 -99.200 -91.000 TYR 173 0.840 18.272 48.337 5.602 -99.200 -91.000 TRP 181 1.040 12.847 50.087 -7.272 -99.200 -91.000 TRP6 181 1.020 13.155 51.756 -8.926 -99.200 -91.000 PHE 190 1.000 16.323 55.082 -13.081 -99.200 -91.000 PHE 191 1.000 12.589 61.807 -7.713 -99.200 -91.000 TYR 193 0.840 14.760 62.322 -1.371 -99.200 -91.000 PHE 196 1.000 23.599 57.099 -0.074 -99.200 -91.000 HIS 200 0.900 21.368 63.159 12.105 -99.200 -91.000 TYR 209 0.840 34.497 52.276 3.643 -99.200 -91.000 TYR 213 0.840 39.842 58.852 6.655 -99.200 -91.000 TYR 216 0.840 44.081 62.566 10.348 -99.200 -91.000 TYR 220 0.840 37.640 55.729 25.936 -99.200 -91.000 HIS 224 0.900 37.257 51.395 25.871 -99.200 -91.000 PHE 228 1.000 24.181 53.099 21.240 -99.200 -91.000 TYR 229 0.840 24.234 57.888 19.029 -99.200 -91.000 TRP 232 1.040 30.547 57.562 21.828 -99.200 -91.000 TRP6 232 1.020 30.510 58.446 19.633 -99.200 -91.000 TRP 237 1.040 37.710 64.766 20.646 -99.200 -91.000 TRP6 237 1.020 39.631 65.228 19.355 -99.200 -91.000 TYR 243 0.840 32.091 64.534 10.315 -99.200 -91.000 TYR 244 0.840 38.647 63.831 9.266 -99.200 -91.000 TYR 249 0.840 29.331 52.750 5.144 -99.200 -91.000 PHE 274 1.000 26.827 64.202 -2.838 -99.200 -91.000 TYR 289 0.840 20.898 65.161 19.571 -99.200 -91.000 TRP 308 1.040 26.294 84.188 11.639 -99.200 -91.000 TRP6 308 1.020 26.231 83.553 13.925 -99.200 -91.000 TYR 320 0.840 20.429 64.890 -19.162 -99.200 -91.000 HIS 323 0.900 22.619 65.009 -23.058 -99.200 -91.000 TYR 335 0.840 16.630 79.633 -2.356 -99.200 -91.000 TRP 339 1.040 18.277 71.421 -6.337 -99.200 -91.000 TRP6 339 1.020 19.916 71.520 -8.051 -99.200 -91.000 PHE 349 1.000 8.926 68.140 -14.009 -99.200 -91.000 PHE 357 1.000 5.729 75.567 -7.588 -99.200 -91.000 PHE 379 1.000 19.102 80.958 2.301 -99.200 -91.000 PHE 385 1.000 11.329 76.147 23.907 -99.200 -91.000 TRP 393 1.040 11.617 84.859 9.461 -99.200 -91.000 TRP6 393 1.020 10.347 83.927 7.694 -99.200 -91.000 TRP 400 1.040 24.263 94.799 -0.183 -99.200 -91.000 TRP6 400 1.020 25.360 96.068 1.487 -99.200 -91.000 TYR 412 0.840 24.020 88.446 13.915 -99.200 -91.000 TYR 414 0.840 27.128 89.266 9.078 -99.200 -91.000 TYR 421 0.840 36.406 83.546 5.989 -99.200 -91.000 TYR 438 0.840 12.435 95.240 9.647 -99.200 -91.000 PHE 441 1.000 11.899 89.360 7.877 -99.200 -91.000 TYR 444 0.840 10.585 85.654 -0.457 -99.200 -91.000 TRP 466 1.040 7.231 71.597 18.003 -99.200 -91.000 TRP6 466 1.020 5.393 72.898 17.273 -99.200 -91.000