============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. TRP 15 1.040 -2.403 36.644 24.449 -99.200 -91.000 TRP6 15 1.020 -4.528 35.895 23.727 -99.200 -91.000 TRP 20 1.040 2.637 36.216 24.814 -99.200 -91.000 TRP6 20 1.020 3.007 33.886 24.784 -99.200 -91.000 TYR 27 0.840 -6.367 30.177 21.718 -99.200 -91.000 PHE 45 1.000 8.186 25.435 43.054 -99.200 -91.000 TRP 54 1.040 11.215 35.541 26.505 -99.200 -91.000 TRP6 54 1.020 10.427 34.508 24.537 -99.200 -91.000 HIS 58 0.900 14.373 35.190 23.590 -99.200 -91.000 TYR 65 0.840 26.020 26.207 23.694 -99.200 -91.000 TYR 89 0.840 14.772 16.581 27.206 -99.200 -91.000 TRP 92 1.040 14.189 5.890 25.187 -99.200 -91.000 TRP6 92 1.020 15.525 4.658 26.701 -99.200 -91.000 TYR 104 0.840 5.262 0.185 30.605 -99.200 -91.000 TYR 110 0.840 5.298 7.659 30.025 -99.200 -91.000 PHE 126 1.000 15.870 22.129 40.459 -99.200 -91.000 TRP 134 1.040 15.308 32.293 53.097 -99.200 -91.000 TRP6 134 1.020 15.289 34.182 51.683 -99.200 -91.000 TYR 145 0.840 22.605 32.081 45.021 -99.200 -91.000 TYR 148 0.840 20.554 24.867 45.393 -99.200 -91.000 PHE 149 1.000 13.208 27.112 43.531 -99.200 -91.000 PHE 160 1.000 1.085 10.080 27.401 -99.200 -91.000 PHE 167 1.000 -7.541 22.580 28.133 -99.200 -91.000 HIS 180 0.900 9.770 17.256 24.044 -99.200 -91.000 PHE 181 1.000 1.984 18.811 23.922 -99.200 -91.000 HIS 193 0.900 12.031 -5.766 6.148 -99.200 -91.000 TYR 243 0.840 2.307 22.276 4.850 -99.200 -91.000 PHE 247 1.000 7.196 16.676 1.912 -99.200 -91.000 PHE 257 1.000 -0.909 3.402 9.952 -99.200 -91.000 PHE 258 1.000 -2.904 7.636 2.392 -99.200 -91.000 TYR 274 0.840 4.539 20.686 13.116 -99.200 -91.000 TYR 277 0.840 -0.485 27.405 14.265 -99.200 -91.000 TRP 282 1.040 14.016 18.255 18.666 -99.200 -91.000 TRP6 282 1.020 13.068 17.107 20.502 -99.200 -91.000 PHE 296 1.000 14.259 22.107 11.092 -99.200 -91.000 HIS 301 0.900 16.941 30.710 11.859 -99.200 -91.000 PHE 304 1.000 7.633 31.011 10.097 -99.200 -91.000 TYR 311 0.840 20.961 18.859 16.373 -99.200 -91.000 PHE 317 1.000 26.916 9.878 15.116 -99.200 -91.000 TRP 319 1.040 28.249 11.557 19.909 -99.200 -91.000 TRP6 319 1.020 27.650 13.633 18.959 -99.200 -91.000 PHE 331 1.000 26.789 18.191 16.732 -99.200 -91.000 TYR 339 0.840 19.630 23.836 15.128 -99.200 -91.000 TYR 341 0.840 16.178 22.989 26.023 -99.200 -91.000 PHE 343 1.000 16.575 18.208 23.658 -99.200 -91.000 HIS 350 0.900 22.983 5.499 27.792 -99.200 -91.000 TRP 352 1.040 19.670 2.608 34.539 -99.200 -91.000 TRP6 352 1.020 18.273 1.391 33.075 -99.200 -91.000 PHE 353 1.000 30.201 3.030 32.816 -99.200 -91.000 PHE 355 1.000 28.153 -3.914 34.375 -99.200 -91.000 HIS 359 0.900 32.318 -7.001 36.367 -99.200 -91.000 TYR 361 0.840 30.101 -4.026 47.419 -99.200 -91.000 HIS 368 0.900 37.019 -3.328 43.644 -99.200 -91.000 TYR 369 0.840 31.102 3.861 48.489 -99.200 -91.000 PHE 378 1.000 36.509 12.055 50.952 -99.200 -91.000 TYR 385 0.840 29.622 15.431 44.964 -99.200 -91.000 PHE 387 1.000 24.847 12.778 48.571 -99.200 -91.000 HIS 390 0.900 26.213 11.345 55.018 -99.200 -91.000 TYR 398 0.840 14.113 23.708 56.098 -99.200 -91.000 PHE 399 1.000 12.662 18.813 57.206 -99.200 -91.000