============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 5 1.000 54.641 10.545 16.293 -99.200 -91.000 PHE 11 1.000 52.411 15.175 20.676 -99.200 -91.000 PHE 12 1.000 51.631 19.287 16.176 -99.200 -91.000 PHE 21 1.000 42.258 19.874 34.623 -99.200 -91.000 HIS 44 0.900 70.372 37.647 19.396 -99.200 -91.000 TYR 46 0.840 69.699 37.560 24.241 -99.200 -91.000 TRP 49 1.040 62.315 30.172 29.402 -99.200 -91.000 TRP6 49 1.020 62.286 29.962 27.038 -99.200 -91.000 HIS 50 0.900 62.101 31.684 37.544 -99.200 -91.000 PHE 51 1.000 59.552 27.658 32.143 -99.200 -91.000 TRP 71 1.040 38.071 26.877 32.734 -99.200 -91.000 TRP6 71 1.020 40.349 26.242 32.859 -99.200 -91.000 PHE 72 1.000 42.907 29.797 36.890 -99.200 -91.000 TYR 78 0.840 45.912 26.575 38.824 -99.200 -91.000 HIS 85 0.900 58.349 42.712 28.752 -99.200 -91.000 TRP 89 1.040 66.652 40.352 19.454 -99.200 -91.000 TRP6 89 1.020 65.073 40.266 17.691 -99.200 -91.000 TYR 106 0.840 59.705 23.093 22.316 -99.200 -91.000 HIS 110 0.900 48.056 15.183 23.539 -99.200 -91.000 TRP 118 1.040 48.579 29.563 26.359 -99.200 -91.000 TRP6 118 1.020 50.293 28.911 24.865 -99.200 -91.000 PHE 122 1.000 47.188 35.372 33.849 -99.200 -91.000 PHE 131 1.000 51.257 33.394 43.182 -99.200 -91.000 HIS 136 0.900 62.975 42.420 36.218 -99.200 -91.000 TYR 146 0.840 47.151 11.616 35.462 -99.200 -91.000 PHE 157 1.000 40.388 20.735 15.013 -99.200 -91.000 PHE 168 1.000 50.702 27.755 -1.501 -99.200 -91.000