============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TRP 2 1.040 77.725 76.488 19.911 -99.200 -91.000 TRP6 2 1.020 76.628 77.802 21.541 -99.200 -91.000 PHE 11 1.000 83.584 86.441 29.577 -99.200 -91.000 PHE 18 1.000 73.347 84.182 26.819 -99.200 -91.000 TRP 29 1.040 92.989 92.190 37.571 -99.200 -91.000 TRP6 29 1.020 94.186 90.419 36.572 -99.200 -91.000 PHE 36 1.000 85.886 89.135 46.036 -99.200 -91.000 HIS 43 0.900 74.318 87.896 42.088 -99.200 -91.000 PHE 47 1.000 91.829 80.770 38.076 -99.200 -91.000 PHE 49 1.000 92.868 76.976 33.749 -99.200 -91.000 TRP 51 1.040 93.279 71.382 29.854 -99.200 -91.000 TRP6 51 1.020 93.460 70.946 32.171 -99.200 -91.000 PHE 71 1.000 72.835 74.424 34.101 -99.200 -91.000 PHE 72 1.000 79.137 69.502 35.920 -99.200 -91.000 HIS 95 0.900 70.828 88.919 45.577 -99.200 -91.000 HIS 99 0.900 64.596 90.635 38.201 -99.200 -91.000 PHE 107 1.000 69.447 75.081 28.341 -99.200 -91.000 PHE 110 1.000 64.385 71.446 26.460 -99.200 -91.000 PHE 114 1.000 66.755 67.536 29.084 -99.200 -91.000 HIS 132 0.900 79.354 81.787 21.952 -99.200 -91.000 PHE 135 1.000 76.745 90.093 22.588 -99.200 -91.000 PHE 138 1.000 92.597 82.495 27.203 -99.200 -91.000 HIS 139 0.900 88.081 73.999 31.295 -99.200 -91.000 PHE 140 1.000 86.414 80.776 29.637 -99.200 -91.000 TYR 143 0.840 86.153 78.198 41.814 -99.200 -91.000 TYR 151 0.840 77.618 72.515 45.828 -99.200 -91.000 TRP 171 1.040 79.549 83.466 47.796 -99.200 -91.000 TRP6 171 1.020 80.704 83.056 45.772 -99.200 -91.000 TYR 186 0.840 96.811 77.726 36.536 -99.200 -91.000 PHE 193 1.000 96.443 84.314 37.062 -99.200 -91.000 TYR 204 0.840 78.400 102.272 42.402 -99.200 -91.000 TYR 244 0.840 82.250 96.928 29.309 -99.200 -91.000 HIS 253 0.900 82.619 97.841 11.643 -99.200 -91.000 TYR 255 0.840 86.811 97.712 7.444 -99.200 -91.000 PHE 258 1.000 89.015 94.100 1.435 -99.200 -91.000 HIS 268 0.900 105.444 91.621 -11.698 -99.200 -91.000