============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. TYR 2 0.840 17.473 43.471 -17.884 -99.200 -91.000 TRP 3 1.040 19.529 53.130 -13.653 -99.200 -91.000 TRP6 3 1.020 19.594 52.818 -11.317 -99.200 -91.000 TYR 7 0.840 9.190 48.582 -10.190 -99.200 -91.000 PHE 18 1.000 22.071 40.587 -5.401 -99.200 -91.000 TRP 44 1.040 23.209 42.852 -19.897 -99.200 -91.000 TRP6 44 1.020 24.715 41.127 -19.321 -99.200 -91.000 TRP 48 1.040 13.410 32.825 -32.361 -99.200 -91.000 TRP6 48 1.020 11.310 31.828 -32.072 -99.200 -91.000 TYR 57 0.840 4.578 40.744 -14.402 -99.200 -91.000 TYR 58 0.840 6.377 37.023 -16.960 -99.200 -91.000 TYR 63 0.840 14.033 49.195 -5.710 -99.200 -91.000 PHE 75 1.000 27.142 49.729 -7.251 -99.200 -91.000 TYR 76 0.840 24.798 48.927 1.124 -99.200 -91.000 PHE 78 1.000 18.934 49.262 -1.470 -99.200 -91.000 TYR 81 0.840 15.106 40.014 -8.281 -99.200 -91.000 PHE 86 1.000 11.313 35.091 -7.366 -99.200 -91.000 PHE 95 1.000 20.410 30.139 -1.518 -99.200 -91.000 PHE 103 1.000 26.252 35.890 -4.914 -99.200 -91.000 PHE 105 1.000 28.364 41.185 -14.105 -99.200 -91.000 PHE 118 1.000 12.435 35.663 1.341 -99.200 -91.000 TYR 122 0.840 7.660 33.032 -2.157 -99.200 -91.000 HIS 131 0.900 5.726 21.567 16.324 -99.200 -91.000 TYR 143 0.840 4.440 28.035 29.662 -99.200 -91.000 TYR 163 0.840 25.880 10.958 21.721 -99.200 -91.000 TYR 168 0.840 20.702 9.163 34.047 -99.200 -91.000 PHE 177 1.000 15.073 21.223 24.353 -99.200 -91.000 PHE 189 1.000 31.796 7.158 15.857 -99.200 -91.000 TRP 192 1.040 20.033 5.136 11.542 -99.200 -91.000 TRP6 192 1.020 17.730 5.048 12.142 -99.200 -91.000 PHE 196 1.000 17.692 8.768 15.744 -99.200 -91.000 PHE 198 1.000 21.824 1.456 24.425 -99.200 -91.000 HIS 216 0.900 20.581 13.976 22.257 -99.200 -91.000 TYR 217 0.840 18.589 20.480 20.655 -99.200 -91.000 TYR 229 0.840 10.966 12.945 4.400 -99.200 -91.000 PHE 234 1.000 13.879 3.631 15.954 -99.200 -91.000 HIS 245 0.900 18.060 18.598 7.481 -99.200 -91.000 TYR 247 0.840 19.618 26.536 7.382 -99.200 -91.000 PHE 252 1.000 18.956 26.560 1.659 -99.200 -91.000 TRP 261 1.040 7.622 13.098 8.907 -99.200 -91.000 TRP6 261 1.020 8.484 13.054 11.092 -99.200 -91.000 HIS 270 0.900 19.019 22.779 17.857 -99.200 -91.000 HIS 272 0.900 25.330 22.751 13.564 -99.200 -91.000 HIS 276 0.900 27.761 30.219 10.186 -99.200 -91.000 HIS 285 0.900 31.869 36.408 -4.258 -99.200 -91.000 HIS 288 0.900 24.701 39.643 7.136 -99.200 -91.000 PHE 289 1.000 22.949 32.902 10.302 -99.200 -91.000 HIS 303 0.900 15.008 24.497 19.788 -99.200 -91.000 HIS 305 0.900 23.263 25.859 17.051 -99.200 -91.000 TRP 323 1.040 21.807 36.794 13.029 -99.200 -91.000 TRP6 323 1.020 23.936 37.643 12.424 -99.200 -91.000 PHE 331 1.000 6.854 45.923 10.245 -99.200 -91.000 PHE 341 1.000 21.306 46.941 3.883 -99.200 -91.000 PHE 342 1.000 15.215 45.284 0.864 -99.200 -91.000 TRP 346 1.040 9.361 37.375 9.651 -99.200 -91.000 TRP6 346 1.020 10.148 35.736 8.180 -99.200 -91.000 PHE 353 1.000 12.318 28.721 22.246 -99.200 -91.000 HIS 361 0.900 32.996 31.053 30.993 -99.200 -91.000 TRP 363 1.040 32.715 33.435 35.886 -99.200 -91.000 TRP6 363 1.020 32.385 34.892 37.724 -99.200 -91.000 HIS 364 0.900 30.921 33.847 28.462 -99.200 -91.000 PHE 372 1.000 21.210 35.381 22.430 -99.200 -91.000 PHE 380 1.000 25.635 27.923 29.170 -99.200 -91.000 HIS 387 0.900 30.831 21.378 38.147 -99.200 -91.000 TRP 389 1.040 32.725 18.873 42.324 -99.200 -91.000 TRP6 389 1.020 31.307 20.151 43.702 -99.200 -91.000 HIS 429 0.900 21.349 30.409 49.476 -99.200 -91.000 TRP 440 1.040 34.625 26.793 32.504 -99.200 -91.000 TRP6 440 1.020 33.030 25.360 33.475 -99.200 -91.000 PHE 445 1.000 49.259 33.623 35.863 -99.200 -91.000