============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. HIS 1 0.900 73.631 37.725 44.669 -99.200 -91.000 TYR 4 0.840 65.435 41.266 33.153 -99.200 -91.000 TRP 6 1.040 59.994 39.004 35.018 -99.200 -91.000 TRP6 6 1.020 60.394 40.832 33.579 -99.200 -91.000 HIS 33 0.900 58.472 27.906 -0.802 -99.200 -91.000 HIS 34 0.900 53.680 34.895 -0.234 -99.200 -91.000 TYR 38 0.840 58.945 33.841 13.005 -99.200 -91.000 PHE 54 1.000 70.315 34.190 33.185 -99.200 -91.000 HIS 63 0.900 94.800 33.725 35.365 -99.200 -91.000 TYR 64 0.840 86.778 40.387 36.902 -99.200 -91.000 HIS 95 0.900 61.010 59.659 11.999 -99.200 -91.000 PHE 101 1.000 58.766 63.555 32.602 -99.200 -91.000 TYR 103 0.840 61.151 66.814 26.133 -99.200 -91.000 HIS 118 0.900 62.203 66.505 31.076 -99.200 -91.000 HIS 120 0.900 69.714 73.500 30.161 -99.200 -91.000 TRP 123 1.040 73.976 68.209 33.632 -99.200 -91.000 TRP6 123 1.020 75.080 66.300 32.783 -99.200 -91.000 PHE 145 1.000 64.176 36.886 14.213 -99.200 -91.000 PHE 158 1.000 62.241 52.718 25.397 -99.200 -91.000 TYR 172 0.840 78.730 60.596 20.608 -99.200 -91.000 TYR 187 0.840 85.321 49.413 19.958 -99.200 -91.000 PHE 189 1.000 80.367 47.304 17.800 -99.200 -91.000 TYR 191 0.840 89.370 46.605 13.110 -99.200 -91.000 PHE 199 1.000 92.377 42.433 14.064 -99.200 -91.000 TRP 204 1.040 93.642 31.388 9.481 -99.200 -91.000 TRP6 204 1.020 92.391 30.358 11.186 -99.200 -91.000 PHE 213 1.000 87.802 30.190 21.383 -99.200 -91.000 TYR 215 0.840 81.930 31.679 25.609 -99.200 -91.000 PHE 220 1.000 77.882 40.036 27.508 -99.200 -91.000 TYR 236 0.840 81.810 53.567 31.534 -99.200 -91.000 TYR 257 0.840 74.351 53.899 32.362 -99.200 -91.000 TYR 272 0.840 64.505 47.343 40.688 -99.200 -91.000 TYR 292 0.840 90.120 43.316 25.870 -99.200 -91.000 PHE 335 1.000 87.257 31.572 26.396 -99.200 -91.000 TYR 342 0.840 86.492 35.066 35.062 -99.200 -91.000 TYR 354 0.840 92.011 23.059 14.534 -99.200 -91.000 HIS 370 0.900 89.527 33.825 -7.734 -99.200 -91.000 TYR 378 0.840 91.435 35.790 1.724 -99.200 -91.000 TYR 379 0.840 82.800 37.317 -0.342 -99.200 -91.000 TRP 393 1.040 57.376 43.091 7.778 -99.200 -91.000 TRP6 393 1.020 56.091 41.439 8.870 -99.200 -91.000 HIS 398 0.900 56.774 52.298 2.534 -99.200 -91.000 TRP 404 1.040 65.605 47.888 1.776 -99.200 -91.000 TRP6 404 1.020 66.787 49.278 0.276 -99.200 -91.000 TYR 411 0.840 76.508 40.797 5.596 -99.200 -91.000 TRP 416 1.040 74.234 36.937 0.426 -99.200 -91.000 TRP6 416 1.020 73.460 38.652 1.855 -99.200 -91.000 HIS 424 0.900 62.359 43.009 -4.410 -99.200 -91.000 PHE 425 1.000 64.511 45.885 -0.930 -99.200 -91.000 PHE 426 1.000 69.880 51.041 -6.347 -99.200 -91.000 TYR 444 0.840 80.169 48.127 12.885 -99.200 -91.000 TYR 448 0.840 75.626 55.818 10.438 -99.200 -91.000 HIS 463 0.900 81.998 46.391 1.594 -99.200 -91.000 PHE 468 1.000 81.139 49.339 -6.591 -99.200 -91.000 HIS 471 0.900 85.719 36.847 -11.867 -99.200 -91.000 TYR 473 0.840 80.685 36.061 -5.494 -99.200 -91.000 TRP 496 1.040 66.808 37.057 -7.998 -99.200 -91.000 TRP6 496 1.020 65.386 38.865 -7.482 -99.200 -91.000 HIS 498 0.900 65.720 38.666 -18.745 -99.200 -91.000 TYR 520 0.840 81.543 53.057 -10.594 -99.200 -91.000 PHE 522 1.000 71.933 47.005 -10.345 -99.200 -91.000 TRP 524 1.040 75.816 42.424 -10.541 -99.200 -91.000 TRP6 524 1.020 74.019 40.990 -11.088 -99.200 -91.000 TRP 546 1.040 79.143 56.654 7.962 -99.200 -91.000 TRP6 546 1.020 78.102 54.988 6.642 -99.200 -91.000 PHE 547 1.000 82.116 51.481 8.962 -99.200 -91.000 TYR 551 0.840 78.156 55.300 18.857 -99.200 -91.000 TYR 557 0.840 69.538 61.235 12.192 -99.200 -91.000 HIS 558 0.900 76.643 59.570 13.763 -99.200 -91.000