============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. TYR 6 0.840 39.127 11.234 24.760 -99.200 -91.000 TYR 17 0.840 46.978 18.965 35.418 -99.200 -91.000 TYR 19 0.840 51.124 12.099 26.323 -99.200 -91.000 PHE 20 1.000 53.056 14.739 30.221 -99.200 -91.000 TYR 31 0.840 57.451 -1.753 38.192 -99.200 -91.000 TYR 33 0.840 53.045 -8.191 29.874 -99.200 -91.000 PHE 53 1.000 66.270 -3.927 33.164 -99.200 -91.000 TYR 54 0.840 61.772 -5.768 35.377 -99.200 -91.000 TYR 67 0.840 52.630 -3.069 24.115 -99.200 -91.000 HIS 78 0.900 39.614 14.879 31.407 -99.200 -91.000 TYR 88 0.840 31.756 28.800 35.708 -99.200 -91.000 TYR 90 0.840 35.791 33.716 38.489 -99.200 -91.000 PHE 116 1.000 42.479 13.514 35.166 -99.200 -91.000 TYR 122 0.840 50.790 20.017 32.276 -99.200 -91.000 HIS 129 0.900 47.393 20.512 42.448 -99.200 -91.000 PHE 131 1.000 44.306 10.433 38.497 -99.200 -91.000 TYR 147 0.840 30.604 9.617 63.490 -99.200 -91.000 TYR 165 0.840 28.124 16.509 78.626 -99.200 -91.000 PHE 169 1.000 43.351 15.252 71.254 -99.200 -91.000 TYR 177 0.840 33.204 22.143 65.117 -99.200 -91.000 TYR 194 0.840 25.487 22.146 63.977 -99.200 -91.000 TRP 196 1.040 29.400 19.537 67.223 -99.200 -91.000 TRP6 196 1.020 30.368 21.410 68.326 -99.200 -91.000 TYR 201 0.840 38.959 10.927 72.488 -99.200 -91.000 TRP 202 1.040 34.019 10.591 74.029 -99.200 -91.000 TRP6 202 1.020 35.439 9.747 75.786 -99.200 -91.000 TYR 204 0.840 40.544 4.732 65.987 -99.200 -91.000 TYR 217 0.840 34.769 -2.690 58.790 -99.200 -91.000 TYR 223 0.840 40.688 5.292 52.220 -99.200 -91.000 TYR 228 0.840 44.865 1.574 60.739 -99.200 -91.000 HIS 246 0.900 38.751 10.450 51.538 -99.200 -91.000 TYR 250 0.840 33.061 10.131 51.607 -99.200 -91.000 TYR 259 0.840 37.802 -0.969 46.636 -99.200 -91.000 HIS 260 0.900 32.276 -2.371 41.872 -99.200 -91.000 HIS 263 0.900 38.826 0.765 36.474 -99.200 -91.000 TYR 277 0.840 45.289 -3.855 33.530 -99.200 -91.000 TYR 279 0.840 38.837 -2.837 36.812 -99.200 -91.000 TYR 287 0.840 32.119 0.948 55.353 -99.200 -91.000 PHE 311 1.000 26.708 20.474 45.775 -99.200 -91.000 TRP 327 1.040 22.904 16.496 44.051 -99.200 -91.000 TRP6 327 1.020 24.861 16.087 42.836 -99.200 -91.000 TRP 341 1.040 40.138 16.706 51.851 -99.200 -91.000 TRP6 341 1.020 40.815 15.251 50.113 -99.200 -91.000 TRP 354 1.040 43.258 19.256 48.613 -99.200 -91.000 TRP6 354 1.020 44.634 20.390 47.084 -99.200 -91.000 HIS 357 0.900 47.002 28.665 48.986 -99.200 -91.000 HIS 361 0.900 49.758 29.668 51.440 -99.200 -91.000 TYR 369 0.840 29.259 28.180 55.055 -99.200 -91.000 TYR 375 0.840 35.900 24.142 41.187 -99.200 -91.000 HIS 378 0.900 29.499 28.198 39.361 -99.200 -91.000 TRP 391 1.040 25.760 14.987 37.523 -99.200 -91.000 TRP6 391 1.020 27.508 14.543 39.078 -99.200 -91.000 PHE 396 1.000 22.766 7.622 47.255 -99.200 -91.000 TYR 435 0.840 16.044 4.676 59.778 -99.200 -91.000 TRP 436 1.040 20.022 0.576 66.375 -99.200 -91.000 TRP6 436 1.020 21.871 0.306 67.882 -99.200 -91.000 TYR 447 0.840 24.162 6.813 85.264 -99.200 -91.000 PHE 449 1.000 22.146 8.982 77.857 -99.200 -91.000 TYR 458 0.840 27.026 8.793 80.626 -99.200 -91.000 TRP 462 1.040 21.394 9.632 83.183 -99.200 -91.000 TRP6 462 1.020 19.404 8.582 82.426 -99.200 -91.000