============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 2 0.840 3.543 41.113 37.222 -99.200 -91.000 TYR 4 0.840 4.087 52.586 39.769 -99.200 -91.000 PHE 8 1.000 0.498 54.449 30.247 -99.200 -91.000 PHE 22 1.000 13.762 82.700 46.815 -99.200 -91.000 PHE 42 1.000 16.119 71.316 29.102 -99.200 -91.000 PHE 45 1.000 14.219 64.492 36.266 -99.200 -91.000 PHE 50 1.000 10.128 62.203 33.504 -99.200 -91.000 TYR 55 0.840 6.160 76.408 34.540 -99.200 -91.000 HIS 75 0.900 -1.010 64.648 33.730 -99.200 -91.000 PHE 81 1.000 3.404 66.202 37.556 -99.200 -91.000 HIS 88 0.900 16.566 80.696 50.028 -99.200 -91.000 TYR 95 0.840 11.099 80.964 52.464 -99.200 -91.000 HIS 109 0.900 -2.964 71.797 43.683 -99.200 -91.000 PHE 110 1.000 0.053 67.052 40.306 -99.200 -91.000 PHE 125 1.000 4.788 66.076 43.370 -99.200 -91.000 PHE 126 1.000 12.812 63.282 41.235 -99.200 -91.000 TYR 142 0.840 -8.605 45.257 41.657 -99.200 -91.000 PHE 150 1.000 0.771 61.907 45.463 -99.200 -91.000 PHE 152 1.000 5.686 63.645 48.368 -99.200 -91.000 TYR 154 0.840 10.774 66.087 51.191 -99.200 -91.000 TYR 160 0.840 19.602 67.343 60.687 -99.200 -91.000 TYR 161 0.840 21.476 75.606 54.875 -99.200 -91.000 TRP 163 1.040 25.369 71.978 53.858 -99.200 -91.000 TRP6 163 1.020 26.691 73.850 54.441 -99.200 -91.000 TRP 171 1.040 26.996 69.788 48.718 -99.200 -91.000 TRP6 171 1.020 27.290 69.425 51.033 -99.200 -91.000 PHE 172 1.000 18.148 65.349 45.910 -99.200 -91.000 HIS 183 0.900 24.107 52.482 36.567 -99.200 -91.000 HIS 203 0.900 31.713 59.557 46.387 -99.200 -91.000 PHE 204 1.000 28.402 66.190 46.706 -99.200 -91.000 HIS 211 0.900 29.293 79.554 64.739 -99.200 -91.000 PHE 212 1.000 27.262 78.718 59.064 -99.200 -91.000 HIS 213 0.900 36.084 73.732 57.478 -99.200 -91.000 TYR 230 0.840 13.593 48.629 36.707 -99.200 -91.000 PHE 231 1.000 12.458 57.589 35.819 -99.200 -91.000