============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. HIS 2 0.900 25.490 41.338 30.725 -99.200 -91.000 PHE 4 1.000 17.510 32.189 27.237 -99.200 -91.000 TRP 12 1.040 11.444 34.634 37.730 -99.200 -91.000 TRP6 12 1.020 11.133 35.181 35.443 -99.200 -91.000 TRP 16 1.040 14.637 44.137 34.347 -99.200 -91.000 TRP6 16 1.020 12.735 42.817 33.853 -99.200 -91.000 TYR 19 0.840 14.129 39.407 29.433 -99.200 -91.000 HIS 25 0.900 26.001 42.860 21.542 -99.200 -91.000 HIS 29 0.900 21.098 32.909 22.289 -99.200 -91.000 HIS 30 0.900 20.747 26.500 17.730 -99.200 -91.000 TYR 39 0.840 14.329 17.664 24.748 -99.200 -91.000 TYR 41 0.840 15.404 26.797 24.363 -99.200 -91.000 TYR 42 0.840 16.987 28.409 16.416 -99.200 -91.000 HIS 47 0.900 6.978 45.525 19.881 -99.200 -91.000 TRP 51 1.040 2.940 43.099 16.575 -99.200 -91.000 TRP6 51 1.020 1.634 43.707 18.437 -99.200 -91.000 HIS 57 0.900 -3.311 31.368 13.171 -99.200 -91.000 PHE 60 1.000 7.115 31.875 14.405 -99.200 -91.000 TYR 70 0.840 12.147 20.608 21.266 -99.200 -91.000 HIS 79 0.900 -3.420 13.448 21.050 -99.200 -91.000 HIS 92 0.900 -7.894 29.819 19.959 -99.200 -91.000 PHE 95 1.000 -13.517 25.809 24.822 -99.200 -91.000 PHE 103 1.000 -13.304 35.463 29.589 -99.200 -91.000 PHE 118 1.000 -9.591 40.264 49.431 -99.200 -91.000 PHE 139 1.000 -0.596 43.846 45.588 -99.200 -91.000 HIS 149 0.900 -17.960 38.363 38.011 -99.200 -91.000 TYR 150 0.840 -14.224 37.768 34.066 -99.200 -91.000 TRP 158 1.040 -16.677 33.632 44.803 -99.200 -91.000 TRP6 158 1.020 -16.651 35.977 44.440 -99.200 -91.000 PHE 161 1.000 -12.330 28.976 42.057 -99.200 -91.000 TRP 164 1.040 -11.075 23.325 46.552 -99.200 -91.000 TRP6 164 1.020 -13.238 23.516 45.584 -99.200 -91.000 TYR 183 0.840 -17.970 24.319 43.149 -99.200 -91.000 PHE 184 1.000 -15.354 25.158 38.685 -99.200 -91.000 HIS 202 0.900 -22.843 33.205 27.142 -99.200 -91.000 PHE 221 1.000 -12.852 28.952 30.137 -99.200 -91.000 PHE 223 1.000 -8.204 21.924 37.031 -99.200 -91.000 HIS 245 0.900 10.094 52.505 48.007 -99.200 -91.000 TYR 303 0.840 4.249 36.691 24.764 -99.200 -91.000 TYR 313 0.840 7.522 49.367 23.930 -99.200 -91.000 PHE 332 1.000 -3.102 41.803 29.475 -99.200 -91.000 HIS 334 0.900 -0.841 41.160 17.554 -99.200 -91.000 HIS 337 0.900 -3.897 30.657 21.126 -99.200 -91.000 HIS 338 0.900 -5.442 40.773 23.597 -99.200 -91.000 PHE 363 1.000 4.149 52.283 48.310 -99.200 -91.000 TRP 372 1.040 11.598 38.437 42.566 -99.200 -91.000 TRP6 372 1.020 9.925 39.594 41.374 -99.200 -91.000 TYR 377 0.840 8.403 28.616 30.398 -99.200 -91.000 PHE 386 1.000 2.246 48.241 51.714 -99.200 -91.000