============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. HIS 3 0.900 2.955 44.401 45.534 -99.200 -91.000 HIS 14 0.900 11.685 32.500 30.143 -99.200 -91.000 PHE 21 1.000 2.133 32.336 39.847 -99.200 -91.000 HIS 27 0.900 -9.153 37.585 37.348 -99.200 -91.000 HIS 29 0.900 -5.607 31.061 45.334 -99.200 -91.000 PHE 35 1.000 3.370 39.870 35.401 -99.200 -91.000 PHE 61 1.000 6.292 47.770 30.698 -99.200 -91.000 PHE 95 1.000 11.338 43.868 45.742 -99.200 -91.000 PHE 98 1.000 6.929 46.960 44.373 -99.200 -91.000 PHE 113 1.000 17.652 29.860 31.738 -99.200 -91.000 PHE 118 1.000 15.822 33.081 44.291 -99.200 -91.000 PHE 124 1.000 14.458 46.340 49.362 -99.200 -91.000 HIS 125 0.900 15.184 41.420 56.207 -99.200 -91.000 TYR 129 0.840 7.496 31.023 47.568 -99.200 -91.000 PHE 131 1.000 4.854 29.768 36.569 -99.200 -91.000 TYR 132 0.840 11.966 24.579 35.782 -99.200 -91.000 PHE 141 1.000 20.160 18.377 32.930 -99.200 -91.000 PHE 142 1.000 17.109 24.203 34.382 -99.200 -91.000 HIS 144 0.900 21.894 14.672 39.088 -99.200 -91.000 PHE 156 1.000 26.933 17.799 31.233 -99.200 -91.000 PHE 176 1.000 22.332 15.396 29.804 -99.200 -91.000 TYR 188 0.840 27.691 23.701 32.391 -99.200 -91.000 TRP 190 1.040 25.825 34.047 32.842 -99.200 -91.000 TRP6 190 1.020 25.944 35.026 35.015 -99.200 -91.000 HIS 193 0.900 25.089 32.496 39.664 -99.200 -91.000 TYR 198 0.840 16.382 26.518 39.694 -99.200 -91.000 PHE 209 1.000 -1.914 17.929 33.359 -99.200 -91.000 PHE 210 1.000 -0.043 12.016 40.233 -99.200 -91.000 TYR 231 0.840 4.447 24.398 47.086 -99.200 -91.000 TRP 250 1.040 -7.782 28.805 5.162 -99.200 -91.000 TRP6 250 1.020 -6.709 27.064 6.380 -99.200 -91.000 TYR 261 0.840 -0.481 26.608 15.264 -99.200 -91.000 PHE 264 1.000 8.757 24.726 13.024 -99.200 -91.000 PHE 289 1.000 0.105 23.859 4.468 -99.200 -91.000 TRP 291 1.040 5.154 26.972 8.287 -99.200 -91.000 TRP6 291 1.020 6.169 26.533 6.188 -99.200 -91.000 TYR 304 0.840 14.156 33.615 23.901 -99.200 -91.000 PHE 305 1.000 16.920 37.621 23.418 -99.200 -91.000 PHE 314 1.000 14.178 33.707 2.948 -99.200 -91.000 PHE 319 1.000 4.198 25.741 0.474 -99.200 -91.000 PHE 328 1.000 -4.278 32.294 6.393 -99.200 -91.000 PHE 332 1.000 7.047 38.527 9.882 -99.200 -91.000 TRP 333 1.040 2.069 36.246 17.845 -99.200 -91.000 TRP6 333 1.020 3.725 35.465 19.349 -99.200 -91.000 HIS 342 0.900 -11.660 26.887 14.352 -99.200 -91.000 PHE 348 1.000 1.502 23.120 18.156 -99.200 -91.000 HIS 351 0.900 8.866 25.617 20.087 -99.200 -91.000 TRP 354 1.040 5.621 22.231 30.019 -99.200 -91.000 TRP6 354 1.020 5.548 20.006 29.202 -99.200 -91.000 TRP 370 1.040 11.147 20.113 13.051 -99.200 -91.000 TRP6 370 1.020 10.445 19.074 11.045 -99.200 -91.000 TYR 373 0.840 14.327 27.900 20.607 -99.200 -91.000 TRP 454 1.040 3.448 33.356 48.812 -99.200 -91.000 TRP6 454 1.020 2.991 33.378 46.475 -99.200 -91.000 HIS 457 0.900 6.108 36.514 54.985 -99.200 -91.000