============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. HIS 1 0.900 49.082 10.988 12.500 -99.200 -91.000 HIS 2 0.900 55.195 18.797 15.382 -99.200 -91.000 HIS 3 0.900 54.364 13.596 10.050 -99.200 -91.000 HIS 4 0.900 61.007 20.880 12.636 -99.200 -91.000 HIS 5 0.900 62.165 19.209 8.442 -99.200 -91.000 TYR 10 0.840 46.890 28.231 7.277 -99.200 -91.000 PHE 24 1.000 26.468 37.637 -0.972 -99.200 -91.000 TRP 42 1.040 25.193 48.932 11.532 -99.200 -91.000 TRP6 42 1.020 25.935 47.374 9.903 -99.200 -91.000 TYR 59 0.840 35.610 55.240 5.853 -99.200 -91.000 TYR 60 0.840 31.415 47.044 -0.517 -99.200 -91.000 PHE 75 1.000 42.505 47.092 28.883 -99.200 -91.000 HIS 77 0.900 32.762 50.102 24.068 -99.200 -91.000 TYR 79 0.840 38.658 47.264 32.216 -99.200 -91.000 TYR 80 0.840 40.311 53.641 30.838 -99.200 -91.000 HIS 86 0.900 21.042 59.116 20.196 -99.200 -91.000 PHE 131 1.000 29.935 36.861 27.771 -99.200 -91.000 TYR 147 0.840 53.756 34.975 12.846 -99.200 -91.000 PHE 152 1.000 42.912 41.911 7.032 -99.200 -91.000 HIS 164 0.900 21.234 39.562 1.682 -99.200 -91.000 PHE 165 1.000 21.267 46.753 6.790 -99.200 -91.000 TYR 167 0.840 18.968 43.108 -4.049 -99.200 -91.000 PHE 177 1.000 22.714 41.325 -4.139 -99.200 -91.000 PHE 184 1.000 33.290 42.560 -3.100 -99.200 -91.000 PHE 201 1.000 56.941 45.731 -6.111 -99.200 -91.000 TYR 202 0.840 60.927 38.519 -2.035 -99.200 -91.000 TRP 205 1.040 61.258 46.548 -6.999 -99.200 -91.000 TRP6 205 1.020 63.013 47.647 -8.134 -99.200 -91.000 PHE 209 1.000 61.031 44.787 -0.754 -99.200 -91.000 PHE 215 1.000 60.023 47.008 5.013 -99.200 -91.000 TYR 220 0.840 44.289 57.588 -1.058 -99.200 -91.000 PHE 230 1.000 53.392 47.731 5.475 -99.200 -91.000 PHE 234 1.000 55.809 44.280 5.545 -99.200 -91.000 PHE 250 1.000 54.723 60.524 5.683 -99.200 -91.000 HIS 251 0.900 49.098 68.060 9.806 -99.200 -91.000 TYR 254 0.840 56.650 67.048 7.717 -99.200 -91.000 HIS 261 0.900 61.917 56.490 7.374 -99.200 -91.000 PHE 264 1.000 56.009 48.254 0.297 -99.200 -91.000 PHE 265 1.000 54.598 57.009 -1.260 -99.200 -91.000 TYR 282 0.840 58.779 66.988 0.170 -99.200 -91.000 TYR 286 0.840 63.841 65.359 0.798 -99.200 -91.000 PHE 289 1.000 66.550 51.838 -0.295 -99.200 -91.000 TYR 291 0.840 59.784 49.584 -2.437 -99.200 -91.000 PHE 295 1.000 43.054 46.951 -6.454 -99.200 -91.000 TYR 313 0.840 33.889 54.193 -1.500 -99.200 -91.000 PHE 317 1.000 38.324 39.901 -1.645 -99.200 -91.000 PHE 322 1.000 51.164 46.241 1.012 -99.200 -91.000 HIS 327 0.900 56.560 33.171 3.519 -99.200 -91.000 HIS 328 0.900 57.411 35.257 -0.620 -99.200 -91.000 TYR 342 0.840 58.490 37.506 22.456 -99.200 -91.000 PHE 345 1.000 52.133 39.081 25.184 -99.200 -91.000 TYR 357 0.840 48.799 30.269 17.144 -99.200 -91.000