============================================================================= 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 47.508 15.396 69.033 -99.200 -91.000 TRP 11 1.040 47.103 20.558 60.484 -99.200 -91.000 TRP6 11 1.020 48.266 22.569 60.089 -99.200 -91.000 PHE 53 1.000 36.217 43.017 52.740 -99.200 -91.000 HIS 59 0.900 35.026 29.840 49.486 -99.200 -91.000 PHE 60 1.000 31.800 34.477 56.982 -99.200 -91.000 HIS 71 0.900 18.051 10.043 58.866 -99.200 -91.000 PHE 78 1.000 35.262 8.667 55.278 -99.200 -91.000 TYR 80 0.840 38.542 -3.413 57.470 -99.200 -91.000 PHE 81 1.000 31.119 -6.510 53.728 -99.200 -91.000 HIS 85 0.900 30.507 -16.624 58.241 -99.200 -91.000 TYR 90 0.840 21.495 -17.686 50.282 -99.200 -91.000 PHE 96 1.000 27.338 -9.221 49.586 -99.200 -91.000 HIS 98 0.900 36.992 -15.439 45.559 -99.200 -91.000 PHE 109 1.000 27.606 5.479 62.911 -99.200 -91.000 PHE 128 1.000 25.493 1.558 61.247 -99.200 -91.000 PHE 132 1.000 28.645 -1.914 52.027 -99.200 -91.000 TYR 133 0.840 33.826 4.907 48.824 -99.200 -91.000 TRP 139 1.040 25.013 -2.203 48.342 -99.200 -91.000 TRP6 139 1.020 25.756 -3.905 49.806 -99.200 -91.000 PHE 149 1.000 10.410 5.578 58.474 -99.200 -91.000 PHE 150 1.000 8.724 6.407 63.101 -99.200 -91.000 PHE 157 1.000 10.360 10.228 54.579 -99.200 -91.000 PHE 160 1.000 7.301 9.999 60.426 -99.200 -91.000 HIS 162 0.900 5.834 18.831 55.347 -99.200 -91.000 HIS 171 0.900 11.556 27.543 62.771 -99.200 -91.000 TRP 179 1.040 2.030 12.022 70.476 -99.200 -91.000 TRP6 179 1.020 2.194 9.664 70.360 -99.200 -91.000 PHE 181 1.000 1.591 11.026 59.531 -99.200 -91.000 TRP 182 1.040 3.906 8.812 64.910 -99.200 -91.000 TRP6 182 1.020 5.385 9.323 66.687 -99.200 -91.000 HIS 190 0.900 6.711 -3.842 64.713 -99.200 -91.000 PHE 194 1.000 10.867 -2.419 67.131 -99.200 -91.000 PHE 196 1.000 7.623 7.968 72.125 -99.200 -91.000 HIS 205 0.900 26.258 8.491 66.146 -99.200 -91.000 HIS 207 0.900 28.412 1.082 73.336 -99.200 -91.000 TYR 211 0.840 18.191 -3.659 62.922 -99.200 -91.000 HIS 214 0.900 13.240 0.189 52.518 -99.200 -91.000 PHE 216 1.000 17.485 -3.232 50.163 -99.200 -91.000 TYR 227 0.840 11.494 -10.874 46.930 -99.200 -91.000 PHE 230 1.000 21.323 -6.380 52.264 -99.200 -91.000 HIS 231 0.900 18.489 -8.421 60.226 -99.200 -91.000 TYR 232 0.840 23.989 -2.133 58.856 -99.200 -91.000 TYR 256 0.840 27.607 10.805 74.699 -99.200 -91.000 PHE 262 1.000 38.506 13.107 65.613 -99.200 -91.000 TYR 270 0.840 41.228 1.519 64.836 -99.200 -91.000 TRP 273 1.040 27.635 -1.823 64.121 -99.200 -91.000 TRP6 273 1.020 29.238 -0.103 64.183 -99.200 -91.000 PHE 275 1.000 26.093 -6.457 55.830 -99.200 -91.000 TYR 276 0.840 24.882 -11.787 62.075 -99.200 -91.000 PHE 282 1.000 11.592 -13.907 43.806 -99.200 -91.000 PHE 288 1.000 6.554 -12.880 56.627 -99.200 -91.000 PHE 290 1.000 2.408 -10.607 60.138 -99.200 -91.000 PHE 293 1.000 7.787 -8.211 48.507 -99.200 -91.000 TRP 299 1.040 11.149 -10.778 56.188 -99.200 -91.000 TRP6 299 1.020 12.718 -11.372 54.527 -99.200 -91.000 HIS 301 0.900 15.936 -12.164 64.855 -99.200 -91.000 TYR 304 0.840 11.400 -16.209 56.822 -99.200 -91.000 TYR 321 0.840 30.889 16.877 60.057 -99.200 -91.000 PHE 322 1.000 31.020 21.993 53.180 -99.200 -91.000 PHE 330 1.000 26.026 7.577 53.072 -99.200 -91.000 PHE 352 1.000 11.862 11.590 42.619 -99.200 -91.000 TYR 354 0.840 17.353 8.399 50.365 -99.200 -91.000 HIS 358 0.900 21.972 12.427 47.809 -99.200 -91.000 HIS 360 0.900 17.543 21.951 46.887 -99.200 -91.000 TYR 366 0.840 24.478 13.224 43.725 -99.200 -91.000 HIS 368 0.900 31.559 15.312 37.940 -99.200 -91.000 TYR 375 0.840 37.901 5.312 46.362 -99.200 -91.000 TYR 382 0.840 27.682 6.471 25.309 -99.200 -91.000 TYR 400 0.840 27.003 9.314 18.315 -99.200 -91.000 TYR 401 0.840 25.393 2.153 23.825 -99.200 -91.000 PHE 405 1.000 32.858 7.410 14.516 -99.200 -91.000 HIS 417 0.900 14.645 -12.126 39.184 -99.200 -91.000 TYR 421 0.840 6.446 -7.309 40.226 -99.200 -91.000 PHE 428 1.000 -3.807 -2.641 43.782 -99.200 -91.000 PHE 442 1.000 9.167 -3.846 71.056 -99.200 -91.000 TYR 443 0.840 3.075 -3.802 76.331 -99.200 -91.000 HIS 462 0.900 6.205 14.063 72.236 -99.200 -91.000 PHE 469 1.000 -8.602 16.147 68.459 -99.200 -91.000 PHE 478 1.000 0.413 3.788 71.692 -99.200 -91.000 HIS 482 0.900 -1.687 -7.085 75.998 -99.200 -91.000 TYR 485 0.840 1.937 -0.211 74.135 -99.200 -91.000 HIS 488 0.900 1.900 1.328 82.795 -99.200 -91.000 TYR 496 0.840 3.071 11.836 83.112 -99.200 -91.000