============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. PHE 3 1.000 70.997 41.592 -14.099 -99.200 -91.000 TYR 12 0.840 78.598 43.656 -7.121 -99.200 -91.000 PHE 13 1.000 76.387 39.068 -12.410 -99.200 -91.000 TRP 16 1.040 82.803 34.957 -5.985 -99.200 -91.000 TRP6 16 1.020 82.754 35.011 -3.600 -99.200 -91.000 PHE 24 1.000 73.695 30.929 -2.336 -99.200 -91.000 HIS 26 0.900 69.650 41.198 -0.986 -99.200 -91.000 TRP 28 1.040 63.850 45.461 3.935 -99.200 -91.000 TRP6 28 1.020 63.794 46.156 6.221 -99.200 -91.000 TRP 35 1.040 72.757 35.202 -0.291 -99.200 -91.000 TRP6 35 1.020 71.496 33.569 0.866 -99.200 -91.000 TYR 37 0.840 81.287 34.230 6.595 -99.200 -91.000 TYR 41 0.840 80.433 23.927 3.287 -99.200 -91.000 TYR 47 0.840 77.732 21.802 -5.804 -99.200 -91.000 PHE 52 1.000 69.415 38.906 -7.026 -99.200 -91.000 PHE 57 1.000 67.125 46.684 -0.603 -99.200 -91.000 TRP 64 1.040 59.565 56.969 -7.680 -99.200 -91.000 TRP6 64 1.020 59.791 57.715 -5.446 -99.200 -91.000 TYR 69 0.840 58.404 39.852 -3.220 -99.200 -91.000 PHE 72 1.000 61.826 43.565 -5.606 -99.200 -91.000 HIS 82 0.900 74.403 39.566 -18.055 -99.200 -91.000 PHE 93 1.000 67.488 35.416 5.719 -99.200 -91.000 TYR 103 0.840 63.298 32.269 -12.892 -99.200 -91.000 HIS 107 0.900 60.210 34.897 -16.319 -99.200 -91.000 PHE 125 1.000 56.492 38.859 7.089 -99.200 -91.000 TYR 131 0.840 47.992 32.622 6.072 -99.200 -91.000 PHE 140 1.000 54.349 43.334 7.599 -99.200 -91.000 PHE 143 1.000 57.860 46.361 11.818 -99.200 -91.000 PHE 154 1.000 62.626 49.597 11.472 -99.200 -91.000 PHE 158 1.000 65.199 43.721 10.756 -99.200 -91.000 PHE 162 1.000 68.690 39.546 10.149 -99.200 -91.000 TYR 163 0.840 72.348 39.188 12.762 -99.200 -91.000 PHE 198 1.000 59.272 42.819 4.013 -99.200 -91.000 PHE 203 1.000 55.605 36.009 -2.578 -99.200 -91.000 HIS 218 0.900 60.788 30.188 8.537 -99.200 -91.000 PHE 227 1.000 58.058 26.089 11.449 -99.200 -91.000 TYR 246 0.840 68.995 24.911 10.333 -99.200 -91.000 HIS 251 0.900 64.400 36.551 9.216 -99.200 -91.000 PHE 253 1.000 68.006 29.739 8.751 -99.200 -91.000 HIS 257 0.900 71.394 28.071 14.371 -99.200 -91.000 PHE 268 1.000 67.554 20.885 -2.396 -99.200 -91.000