============================================================================= 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. PHE 5 1.000 10.586 20.186 21.163 -99.200 -91.000 PHE 7 1.000 13.595 25.408 20.442 -99.200 -91.000 HIS 8 0.900 21.393 24.258 24.486 -99.200 -91.000 TYR 10 0.840 26.779 26.643 26.743 -99.200 -91.000 PHE 13 1.000 34.806 35.441 27.388 -99.200 -91.000 HIS 16 0.900 39.719 22.608 22.604 -99.200 -91.000 PHE 25 1.000 22.115 27.919 29.135 -99.200 -91.000 PHE 34 1.000 8.995 23.126 17.831 -99.200 -91.000 PHE 43 1.000 22.425 31.029 33.239 -99.200 -91.000 TYR 44 0.840 26.187 38.294 30.398 -99.200 -91.000 TYR 51 0.840 40.030 31.575 28.377 -99.200 -91.000 PHE 78 1.000 27.640 29.773 32.297 -99.200 -91.000 HIS 83 0.900 22.573 18.841 36.931 -99.200 -91.000 PHE 86 1.000 21.250 22.072 29.090 -99.200 -91.000 TYR 96 0.840 21.283 26.267 12.888 -99.200 -91.000 PHE 101 1.000 30.913 26.044 20.431 -99.200 -91.000 PHE 110 1.000 26.158 20.019 32.968 -99.200 -91.000 TYR 111 0.840 36.739 16.577 32.718 -99.200 -91.000 PHE 114 1.000 34.986 17.827 41.268 -99.200 -91.000 TYR 115 0.840 26.569 20.269 38.429 -99.200 -91.000 TYR 118 0.840 29.773 11.570 28.933 -99.200 -91.000 TRP 120 1.040 23.990 16.699 29.908 -99.200 -91.000 TRP6 120 1.020 23.260 17.535 27.806 -99.200 -91.000 TRP 122 1.040 21.572 9.008 29.693 -99.200 -91.000 TRP6 122 1.020 20.841 7.490 31.386 -99.200 -91.000 HIS 124 0.900 15.581 12.695 35.968 -99.200 -91.000 TRP 129 1.040 16.015 16.879 16.344 -99.200 -91.000 TRP6 129 1.020 13.954 17.896 15.742 -99.200 -91.000 TYR 139 0.840 20.936 22.533 -0.374 -99.200 -91.000 TRP 148 1.040 16.746 25.274 0.599 -99.200 -91.000 TRP6 148 1.020 17.066 24.687 2.882 -99.200 -91.000 PHE 158 1.000 22.890 23.836 4.732 -99.200 -91.000 HIS 162 0.900 25.209 33.553 5.753 -99.200 -91.000 HIS 171 0.900 19.459 35.471 13.842 -99.200 -91.000 TYR 179 0.840 12.843 34.943 21.970 -99.200 -91.000 PHE 196 1.000 10.105 19.867 13.133 -99.200 -91.000 TYR 198 0.840 12.841 9.404 9.093 -99.200 -91.000 PHE 200 1.000 10.376 15.285 18.635 -99.200 -91.000 HIS 202 0.900 13.239 7.517 12.454 -99.200 -91.000 HIS 206 0.900 16.828 1.879 22.142 -99.200 -91.000 HIS 222 0.900 25.263 10.070 8.129 -99.200 -91.000 PHE 227 1.000 28.661 11.609 3.970 -99.200 -91.000 TRP 230 1.040 31.885 18.617 -1.798 -99.200 -91.000 TRP6 230 1.020 31.663 16.651 -3.120 -99.200 -91.000 TRP 236 1.040 21.508 6.580 -1.496 -99.200 -91.000 TRP6 236 1.020 21.366 7.360 -3.753 -99.200 -91.000 TRP 242 1.040 26.692 -2.118 15.073 -99.200 -91.000 TRP6 242 1.020 25.687 -0.139 15.928 -99.200 -91.000 HIS 243 0.900 35.124 2.202 17.860 -99.200 -91.000 HIS 274 0.900 30.499 8.649 17.279 -99.200 -91.000 HIS 301 0.900 31.719 5.400 -7.588 -99.200 -91.000 TYR 327 0.840 34.897 13.387 24.979 -99.200 -91.000 PHE 330 1.000 32.221 6.489 28.939 -99.200 -91.000 PHE 331 1.000 35.834 11.113 35.898 -99.200 -91.000 PHE 357 1.000 38.092 12.709 44.776 -99.200 -91.000 PHE 367 1.000 45.326 24.059 43.037 -99.200 -91.000 TYR 369 0.840 34.193 22.763 42.127 -99.200 -91.000 PHE 374 1.000 33.479 27.413 45.158 -99.200 -91.000 TYR 380 0.840 52.594 31.160 51.230 -99.200 -91.000 TRP 386 1.040 45.120 30.340 40.640 -99.200 -91.000 TRP6 386 1.020 44.129 28.697 39.224 -99.200 -91.000 HIS 389 0.900 46.610 26.476 36.237 -99.200 -91.000 PHE 394 1.000 47.784 34.143 32.049 -99.200 -91.000 PHE 398 1.000 48.340 32.934 26.103 -99.200 -91.000 TYR 402 0.840 45.362 37.880 24.398 -99.200 -91.000 TYR 413 0.840 39.012 42.997 11.629 -99.200 -91.000 TRP 427 1.040 47.167 46.689 25.760 -99.200 -91.000 TRP6 427 1.020 48.742 45.835 24.177 -99.200 -91.000 TYR 429 0.840 40.122 39.849 31.580 -99.200 -91.000