============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 6 1.000 49.616 47.387 103.671 -99.200 -91.000 HIS 8 0.900 53.513 43.470 101.649 -99.200 -91.000 PHE 10 1.000 59.267 39.478 98.427 -99.200 -91.000 HIS 15 0.900 65.995 34.446 99.049 -99.200 -91.000 HIS 20 0.900 65.628 28.533 96.210 -99.200 -91.000 TYR 22 0.840 57.587 21.740 101.641 -99.200 -91.000 PHE 28 1.000 57.235 20.780 94.916 -99.200 -91.000 PHE 31 1.000 57.299 21.690 89.898 -99.200 -91.000 PHE 35 1.000 56.167 35.026 94.691 -99.200 -91.000 PHE 39 1.000 58.776 30.751 99.201 -99.200 -91.000 TRP 44 1.040 54.919 40.695 105.437 -99.200 -91.000 TRP6 44 1.020 56.912 40.612 104.161 -99.200 -91.000 TYR 52 0.840 42.709 49.345 112.098 -99.200 -91.000 HIS 68 0.900 50.956 31.333 91.349 -99.200 -91.000 TRP 94 1.040 42.033 40.621 105.357 -99.200 -91.000 TRP6 94 1.020 42.645 42.868 105.583 -99.200 -91.000 HIS 99 0.900 50.391 44.808 89.686 -99.200 -91.000 HIS 110 0.900 44.785 34.931 104.568 -99.200 -91.000 HIS 116 0.900 42.194 37.508 123.575 -99.200 -91.000 PHE 120 1.000 47.742 29.535 118.090 -99.200 -91.000