============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. PHE 8 1.000 33.163 66.417 68.101 -99.200 -91.000 PHE 28 1.000 15.677 72.007 65.966 -99.200 -91.000 TYR 41 0.840 15.480 51.236 57.786 -99.200 -91.000 TYR 43 0.840 19.776 58.739 65.763 -99.200 -91.000 PHE 49 1.000 22.875 67.143 67.492 -99.200 -91.000 TRP 50 1.040 29.360 62.749 63.920 -99.200 -91.000 TRP6 50 1.020 29.028 61.153 65.631 -99.200 -91.000 TYR 51 0.840 31.848 70.149 60.924 -99.200 -91.000 PHE 52 1.000 28.600 72.965 63.857 -99.200 -91.000 PHE 55 1.000 23.881 63.431 72.713 -99.200 -91.000 HIS 71 0.900 31.510 89.112 76.566 -99.200 -91.000 HIS 73 0.900 24.631 82.240 76.407 -99.200 -91.000 PHE 77 1.000 16.342 73.255 74.870 -99.200 -91.000 TRP 88 1.040 11.914 48.420 78.982 -99.200 -91.000 TRP6 88 1.020 10.651 46.759 77.863 -99.200 -91.000 PHE 89 1.000 12.557 51.545 74.266 -99.200 -91.000 PHE 110 1.000 13.215 67.194 71.850 -99.200 -91.000 TYR 118 0.840 8.700 81.331 75.897 -99.200 -91.000 TYR 128 0.840 22.975 83.041 62.072 -99.200 -91.000 HIS 129 0.900 14.846 76.122 61.801 -99.200 -91.000 TYR 134 0.840 16.192 66.420 60.330 -99.200 -91.000 TYR 136 0.840 12.912 67.074 65.268 -99.200 -91.000 TRP 165 1.040 21.904 76.194 60.946 -99.200 -91.000 TRP6 165 1.020 22.460 74.012 60.221 -99.200 -91.000 HIS 170 0.900 25.471 71.946 54.279 -99.200 -91.000 PHE 175 1.000 38.042 74.868 51.999 -99.200 -91.000 HIS 195 0.900 35.833 48.047 47.333 -99.200 -91.000 PHE 207 1.000 23.107 33.023 43.911 -99.200 -91.000 TYR 209 0.840 23.051 36.311 48.307 -99.200 -91.000 HIS 210 0.900 26.965 33.727 48.729 -99.200 -91.000 HIS 216 0.900 27.468 45.244 53.883 -99.200 -91.000 HIS 217 0.900 32.857 38.932 59.404 -99.200 -91.000 PHE 219 1.000 32.766 48.387 54.493 -99.200 -91.000 HIS 222 0.900 40.076 46.175 59.676 -99.200 -91.000 TYR 226 0.840 25.368 50.562 61.855 -99.200 -91.000 TYR 229 0.840 28.815 53.791 49.104 -99.200 -91.000 HIS 243 0.900 23.697 55.323 42.578 -99.200 -91.000 TYR 244 0.840 22.446 44.685 40.633 -99.200 -91.000 TYR 265 0.840 37.421 54.531 62.002 -99.200 -91.000 TYR 268 0.840 34.621 62.701 59.345 -99.200 -91.000 PHE 276 1.000 36.522 41.763 41.807 -99.200 -91.000 PHE 282 1.000 40.734 42.811 34.409 -99.200 -91.000 TYR 290 0.840 40.397 47.692 35.006 -99.200 -91.000 TYR 304 0.840 40.618 65.812 40.347 -99.200 -91.000 HIS 344 0.900 31.573 62.335 27.145 -99.200 -91.000 PHE 347 1.000 28.975 54.257 24.413 -99.200 -91.000 PHE 348 1.000 32.353 59.623 33.001 -99.200 -91.000 HIS 350 0.900 29.507 58.020 36.776 -99.200 -91.000 HIS 354 0.900 31.126 61.454 45.539 -99.200 -91.000 TRP 355 1.040 32.196 69.274 47.091 -99.200 -91.000 TRP6 355 1.020 34.296 69.842 46.159 -99.200 -91.000 HIS 361 0.900 26.403 60.880 46.071 -99.200 -91.000 TYR 366 0.840 30.041 69.229 43.972 -99.200 -91.000 TYR 387 0.840 29.218 53.014 34.141 -99.200 -91.000 TYR 398 0.840 34.733 46.391 22.459 -99.200 -91.000