============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. PHE 5 1.000 4.112 7.731 42.519 -99.200 -91.000 TYR 6 0.840 10.953 3.342 46.533 -99.200 -91.000 TRP 15 1.040 15.716 11.842 44.318 -99.200 -91.000 TRP6 15 1.020 15.739 11.869 41.947 -99.200 -91.000 TYR 21 0.840 10.868 4.003 37.419 -99.200 -91.000 TYR 32 0.840 25.764 19.011 33.369 -99.200 -91.000 PHE 39 1.000 16.989 -3.589 37.014 -99.200 -91.000 PHE 56 1.000 4.685 23.314 36.979 -99.200 -91.000 HIS 61 0.900 12.731 29.452 36.589 -99.200 -91.000 TYR 66 0.840 3.445 22.926 27.150 -99.200 -91.000 HIS 74 0.900 7.682 15.351 17.970 -99.200 -91.000 HIS 77 0.900 16.729 8.280 15.635 -99.200 -91.000 PHE 87 1.000 8.143 9.136 38.509 -99.200 -91.000 PHE 96 1.000 2.259 18.734 37.758 -99.200 -91.000 TYR 100 0.840 10.208 12.716 41.022 -99.200 -91.000 HIS 104 0.900 16.469 3.571 26.599 -99.200 -91.000 HIS 123 0.900 35.405 5.148 19.130 -99.200 -91.000 PHE 126 1.000 28.721 2.838 16.644 -99.200 -91.000 TYR 129 0.840 24.777 5.686 10.519 -99.200 -91.000 TYR 137 0.840 12.884 11.125 15.478 -99.200 -91.000 HIS 139 0.900 18.693 19.353 11.818 -99.200 -91.000 HIS 145 0.900 21.292 20.122 20.626 -99.200 -91.000 PHE 166 1.000 15.800 16.451 22.277 -99.200 -91.000 HIS 171 0.900 24.516 27.289 27.001 -99.200 -91.000 TYR 179 0.840 40.622 28.203 25.686 -99.200 -91.000 TRP 184 1.040 36.000 27.169 22.446 -99.200 -91.000 TRP6 184 1.020 37.027 25.726 24.010 -99.200 -91.000 TYR 185 0.840 32.553 21.868 20.536 -99.200 -91.000 TRP 194 1.040 27.468 37.056 11.047 -99.200 -91.000 TRP6 194 1.020 28.800 35.518 9.819 -99.200 -91.000 HIS 196 0.900 15.084 36.341 12.185 -99.200 -91.000 TYR 197 0.840 19.266 30.675 15.441 -99.200 -91.000 TRP 204 1.040 30.310 25.866 12.500 -99.200 -91.000 TRP6 204 1.020 31.483 26.697 10.616 -99.200 -91.000 PHE 220 1.000 36.472 26.447 13.319 -99.200 -91.000 HIS 225 0.900 30.916 36.035 21.765 -99.200 -91.000 TYR 255 0.840 34.453 42.682 13.167 -99.200 -91.000 PHE 267 1.000 38.185 22.348 5.423 -99.200 -91.000 PHE 271 1.000 40.512 19.021 9.564 -99.200 -91.000 HIS 302 0.900 30.777 12.048 2.145 -99.200 -91.000 TYR 304 0.840 34.020 9.390 7.579 -99.200 -91.000 PHE 305 1.000 28.939 9.324 8.172 -99.200 -91.000 TYR 308 0.840 29.469 2.297 11.193 -99.200 -91.000 HIS 309 0.900 22.754 5.586 3.830 -99.200 -91.000 TYR 320 0.840 8.144 20.320 19.515 -99.200 -91.000 PHE 324 1.000 5.944 25.320 23.573 -99.200 -91.000 TRP 334 1.040 3.345 29.252 30.251 -99.200 -91.000 TRP6 334 1.020 3.316 28.440 28.022 -99.200 -91.000 TYR 339 0.840 -2.191 17.006 36.779 -99.200 -91.000 PHE 345 1.000 5.345 8.605 28.866 -99.200 -91.000