============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 84 rings ring int. center anis. iso. HIS 10 0.900 -5.516 51.896 69.287 -99.200 -91.000 TRP 11 1.040 -5.307 46.973 60.549 -99.200 -91.000 TRP6 11 1.020 -6.519 45.006 60.020 -99.200 -91.000 PHE 53 1.000 5.963 25.098 52.041 -99.200 -91.000 HIS 59 0.900 7.004 38.444 49.550 -99.200 -91.000 PHE 60 1.000 10.155 33.496 56.713 -99.200 -91.000 HIS 71 0.900 23.556 57.985 59.973 -99.200 -91.000 PHE 78 1.000 6.417 59.347 56.266 -99.200 -91.000 TYR 80 0.840 2.874 71.558 58.859 -99.200 -91.000 PHE 81 1.000 10.300 74.748 55.269 -99.200 -91.000 HIS 85 0.900 10.903 84.435 60.431 -99.200 -91.000 TYR 90 0.840 20.079 86.059 52.505 -99.200 -91.000 PHE 96 1.000 14.339 77.619 51.295 -99.200 -91.000 HIS 98 0.900 4.674 83.634 47.263 -99.200 -91.000 PHE 109 1.000 13.868 62.305 63.949 -99.200 -91.000 PHE 128 1.000 15.850 66.215 62.522 -99.200 -91.000 PHE 132 1.000 12.864 70.348 53.470 -99.200 -91.000 TYR 133 0.840 7.912 63.457 49.774 -99.200 -91.000 TRP 139 1.040 16.691 70.680 49.861 -99.200 -91.000 TRP6 139 1.020 15.936 72.280 51.438 -99.200 -91.000 PHE 149 1.000 30.987 62.407 59.911 -99.200 -91.000 PHE 150 1.000 32.898 61.383 64.601 -99.200 -91.000 PHE 157 1.000 31.317 58.087 55.748 -99.200 -91.000 PHE 160 1.000 34.360 58.068 61.743 -99.200 -91.000 HIS 162 0.900 35.935 49.441 56.172 -99.200 -91.000 HIS 171 0.900 30.256 40.343 63.204 -99.200 -91.000 TRP 179 1.040 39.511 55.761 71.634 -99.200 -91.000 TRP6 179 1.020 39.273 58.116 71.708 -99.200 -91.000 PHE 181 1.000 40.044 57.256 60.816 -99.200 -91.000 TRP 182 1.040 37.750 59.146 66.203 -99.200 -91.000 TRP6 182 1.020 36.274 58.442 67.911 -99.200 -91.000 HIS 190 0.900 34.636 71.793 66.583 -99.200 -91.000 PHE 194 1.000 30.422 70.056 68.770 -99.200 -91.000 PHE 196 1.000 33.849 59.536 73.343 -99.200 -91.000 HIS 205 0.900 15.331 59.154 67.183 -99.200 -91.000 HIS 207 0.900 12.834 66.217 74.612 -99.200 -91.000 TYR 211 0.840 23.274 71.509 64.569 -99.200 -91.000 HIS 214 0.900 28.499 68.154 54.090 -99.200 -91.000 PHE 216 1.000 24.141 71.594 52.027 -99.200 -91.000 TYR 227 0.840 30.189 79.497 49.110 -99.200 -91.000 PHE 230 1.000 20.182 74.633 54.031 -99.200 -91.000 HIS 231 0.900 23.021 76.364 62.218 -99.200 -91.000 TYR 232 0.840 17.492 70.086 60.402 -99.200 -91.000 TYR 256 0.840 13.786 56.324 75.623 -99.200 -91.000 PHE 262 1.000 3.132 54.353 66.241 -99.200 -91.000 TYR 270 0.840 0.238 65.980 65.851 -99.200 -91.000 TRP 273 1.040 13.643 69.347 65.563 -99.200 -91.000 TRP6 273 1.020 12.043 67.606 65.442 -99.200 -91.000 PHE 275 1.000 15.540 74.511 57.378 -99.200 -91.000 TYR 276 0.840 16.543 79.519 64.038 -99.200 -91.000 PHE 282 1.000 30.355 82.783 46.222 -99.200 -91.000 PHE 288 1.000 35.058 80.580 58.779 -99.200 -91.000 PHE 290 1.000 39.399 78.412 62.169 -99.200 -91.000 PHE 293 1.000 33.868 76.781 50.561 -99.200 -91.000 TRP 299 1.040 30.439 79.050 58.269 -99.200 -91.000 TRP6 299 1.020 28.807 79.594 56.640 -99.200 -91.000 HIS 301 0.900 25.428 79.855 66.825 -99.200 -91.000 TYR 304 0.840 30.138 84.354 59.105 -99.200 -91.000 TYR 321 0.840 10.810 50.869 60.619 -99.200 -91.000 PHE 322 1.000 10.988 46.131 53.583 -99.200 -91.000 PHE 330 1.000 15.662 60.637 54.152 -99.200 -91.000 PHE 352 1.000 29.934 57.242 43.422 -99.200 -91.000 TYR 354 0.840 24.277 59.946 51.479 -99.200 -91.000 HIS 358 0.900 19.885 56.071 48.748 -99.200 -91.000 HIS 360 0.900 24.428 46.755 47.430 -99.200 -91.000 TYR 366 0.840 17.364 55.469 44.542 -99.200 -91.000 HIS 368 0.900 10.684 54.923 38.778 -99.200 -91.000 TYR 375 0.840 3.857 63.273 47.389 -99.200 -91.000 TYR 382 0.840 14.390 63.024 26.316 -99.200 -91.000 TYR 400 0.840 15.159 60.546 19.284 -99.200 -91.000 TYR 401 0.840 16.649 67.411 25.046 -99.200 -91.000 PHE 405 1.000 9.414 62.596 15.463 -99.200 -91.000 HIS 417 0.900 27.124 81.160 41.289 -99.200 -91.000 TYR 421 0.840 35.424 76.412 42.161 -99.200 -91.000 PHE 428 1.000 45.494 71.515 45.658 -99.200 -91.000 PHE 442 1.000 31.986 71.371 72.918 -99.200 -91.000 TYR 443 0.840 38.254 71.091 78.196 -99.200 -91.000 HIS 462 0.900 35.483 53.522 73.142 -99.200 -91.000 PHE 469 1.000 50.192 51.719 69.581 -99.200 -91.000 PHE 478 1.000 41.048 63.707 73.470 -99.200 -91.000 HIS 482 0.900 42.766 74.287 78.666 -99.200 -91.000 TYR 485 0.840 39.257 67.606 75.698 -99.200 -91.000 HIS 488 0.900 39.052 65.815 84.590 -99.200 -91.000 TYR 496 0.840 38.371 54.714 83.618 -99.200 -91.000