============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. HIS 16 0.900 38.067 29.642 8.932 -99.200 -91.000 TYR 19 0.840 33.994 28.110 5.564 -99.200 -91.000 TYR 21 0.840 29.036 21.017 2.317 -99.200 -91.000 TYR 23 0.840 38.991 14.533 3.908 -99.200 -91.000 TYR 32 0.840 31.999 17.975 30.752 -99.200 -91.000 HIS 40 0.900 6.970 25.823 34.624 -99.200 -91.000 TYR 46 0.840 20.170 32.044 38.068 -99.200 -91.000 HIS 49 0.900 28.834 33.900 31.394 -99.200 -91.000 PHE 50 1.000 24.726 35.566 29.626 -99.200 -91.000 PHE 56 1.000 11.342 30.096 25.356 -99.200 -91.000 TRP 67 1.040 20.784 34.475 28.745 -99.200 -91.000 TRP6 67 1.020 19.552 32.613 29.541 -99.200 -91.000 TYR 70 0.840 22.995 31.139 21.095 -99.200 -91.000 PHE 75 1.000 11.558 24.444 24.228 -99.200 -91.000 TRP 76 1.040 11.798 28.118 14.217 -99.200 -91.000 TRP6 76 1.020 13.491 27.390 12.722 -99.200 -91.000 TYR 83 0.840 11.177 15.190 16.746 -99.200 -91.000 PHE 108 1.000 22.076 27.671 26.626 -99.200 -91.000 TYR 120 0.840 8.577 17.423 27.408 -99.200 -91.000 PHE 140 1.000 14.715 31.310 17.043 -99.200 -91.000 PHE 151 1.000 29.793 13.996 13.408 -99.200 -91.000 PHE 155 1.000 27.732 11.373 15.888 -99.200 -91.000 PHE 163 1.000 39.360 11.544 8.387 -99.200 -91.000 HIS 167 0.900 30.482 16.111 -0.616 -99.200 -91.000 TYR 171 0.840 30.990 8.757 13.270 -99.200 -91.000 TYR 173 0.840 34.145 7.876 17.853 -99.200 -91.000 PHE 176 1.000 45.522 14.138 21.934 -99.200 -91.000 PHE 185 1.000 47.244 32.275 26.540 -99.200 -91.000 TYR 186 0.840 38.897 34.023 26.044 -99.200 -91.000 TYR 198 0.840 32.486 31.079 9.891 -99.200 -91.000 HIS 203 0.900 29.392 35.539 -1.150 -99.200 -91.000 HIS 232 0.900 36.678 34.691 -5.448 -99.200 -91.000 PHE 235 1.000 40.923 34.961 1.750 -99.200 -91.000 PHE 236 1.000 38.394 26.109 -2.624 -99.200 -91.000 TYR 238 0.840 43.704 27.211 5.689 -99.200 -91.000 HIS 269 0.900 48.691 30.050 14.369 -99.200 -91.000 TRP 270 1.040 53.705 29.571 12.001 -99.200 -91.000 TRP6 270 1.020 53.253 31.555 13.209 -99.200 -91.000 TYR 276 0.840 40.539 30.814 4.934 -99.200 -91.000 PHE 285 1.000 53.378 36.512 23.727 -99.200 -91.000 PHE 286 1.000 49.184 29.075 23.389 -99.200 -91.000 TYR 296 0.840 55.425 16.392 21.835 -99.200 -91.000 PHE 305 1.000 39.452 37.286 11.396 -99.200 -91.000 TYR 329 0.840 47.837 37.133 25.897 -99.200 -91.000 PHE 333 1.000 49.584 40.634 23.168 -99.200 -91.000 TRP 335 1.040 43.288 41.752 24.685 -99.200 -91.000 TRP6 335 1.020 41.841 43.598 24.398 -99.200 -91.000 HIS 339 0.900 47.130 28.740 32.538 -99.200 -91.000 PHE 340 1.000 40.034 27.778 30.382 -99.200 -91.000