============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 91 rings ring int. center anis. iso. HIS 23 0.900 76.996 30.180 -1.711 -99.200 -91.000 PHE 27 1.000 72.593 43.839 -0.257 -99.200 -91.000 PHE 32 1.000 77.180 56.523 7.473 -99.200 -91.000 PHE 42 1.000 89.010 69.158 12.088 -99.200 -91.000 TRP 51 1.040 73.078 55.723 -5.798 -99.200 -91.000 TRP6 51 1.020 72.940 55.680 -3.446 -99.200 -91.000 TRP 55 1.040 77.616 52.640 -3.901 -99.200 -91.000 TRP6 55 1.020 78.166 54.938 -3.938 -99.200 -91.000 TYR 60 0.840 84.507 44.395 4.352 -99.200 -91.000 TYR 67 0.840 99.477 56.005 16.688 -99.200 -91.000 PHE 72 1.000 103.972 44.275 20.471 -99.200 -91.000 PHE 75 1.000 101.488 39.443 18.109 -99.200 -91.000 TRP 81 1.040 92.927 44.258 17.841 -99.200 -91.000 TRP6 81 1.020 90.681 43.554 18.051 -99.200 -91.000 TYR 93 0.840 81.847 55.080 1.707 -99.200 -91.000 TRP 97 1.040 78.098 40.447 6.105 -99.200 -91.000 TRP6 97 1.020 79.110 42.269 7.224 -99.200 -91.000 TRP 111 1.040 80.890 45.953 15.346 -99.200 -91.000 TRP6 111 1.020 81.019 45.186 17.595 -99.200 -91.000 TYR 113 0.840 84.733 51.871 13.705 -99.200 -91.000 PHE 117 1.000 84.322 57.490 21.745 -99.200 -91.000 TYR 118 0.840 93.660 55.163 19.103 -99.200 -91.000 TYR 127 0.840 85.320 44.822 14.459 -99.200 -91.000 TYR 131 0.840 82.188 33.338 9.479 -99.200 -91.000 TYR 134 0.840 74.455 29.978 7.264 -99.200 -91.000 TYR 145 0.840 82.864 55.440 15.474 -99.200 -91.000 PHE 150 1.000 91.397 63.383 10.504 -99.200 -91.000 PHE 152 1.000 84.245 61.559 18.561 -99.200 -91.000 HIS 156 0.900 79.533 74.223 23.460 -99.200 -91.000 TRP 176 1.040 71.276 54.594 4.396 -99.200 -91.000 TRP6 176 1.020 71.162 52.239 4.157 -99.200 -91.000 HIS 178 0.900 63.436 55.160 11.495 -99.200 -91.000 PHE 183 1.000 63.072 50.654 1.133 -99.200 -91.000 PHE 184 1.000 69.383 46.947 2.011 -99.200 -91.000 PHE 194 1.000 76.384 43.748 17.544 -99.200 -91.000 HIS 206 0.900 74.440 56.885 19.291 -99.200 -91.000 PHE 216 1.000 69.143 52.916 20.762 -99.200 -91.000 TRP 230 1.040 87.882 54.602 28.773 -99.200 -91.000 TRP6 230 1.020 86.627 54.128 26.833 -99.200 -91.000 HIS 261 0.900 88.275 79.226 7.729 -99.200 -91.000 TRP 276 1.040 98.732 59.159 20.284 -99.200 -91.000 TRP6 276 1.020 97.104 57.917 21.463 -99.200 -91.000 PHE 281 1.000 96.488 64.943 34.345 -99.200 -91.000 PHE 285 1.000 91.104 51.673 28.732 -99.200 -91.000 PHE 287 1.000 91.763 55.625 24.456 -99.200 -91.000 PHE 289 1.000 91.856 65.954 19.311 -99.200 -91.000 PHE 297 1.000 75.147 62.437 20.624 -99.200 -91.000 PHE 298 1.000 76.872 62.696 25.291 -99.200 -91.000 PHE 311 1.000 68.404 56.141 32.062 -99.200 -91.000 PHE 327 1.000 95.657 45.042 22.934 -99.200 -91.000 PHE 328 1.000 93.644 49.843 27.186 -99.200 -91.000 TYR 331 0.840 100.198 48.049 22.122 -99.200 -91.000 PHE 336 1.000 102.696 45.343 33.179 -99.200 -91.000 PHE 349 1.000 101.160 48.260 42.507 -99.200 -91.000 HIS 359 0.900 91.611 60.409 37.302 -99.200 -91.000 TYR 372 0.840 93.100 47.571 42.883 -99.200 -91.000 TRP 375 1.040 100.557 47.341 52.173 -99.200 -91.000 TRP6 375 1.020 102.303 48.467 51.072 -99.200 -91.000 HIS 395 0.900 90.203 54.957 36.650 -99.200 -91.000 HIS 403 0.900 78.033 55.309 38.849 -99.200 -91.000 PHE 404 1.000 74.800 52.302 31.134 -99.200 -91.000 TYR 408 0.840 69.092 51.363 31.003 -99.200 -91.000 PHE 411 1.000 64.989 56.411 36.957 -99.200 -91.000 TYR 416 0.840 68.150 39.633 30.549 -99.200 -91.000 TYR 418 0.840 79.199 40.134 28.529 -99.200 -91.000 PHE 419 1.000 84.533 38.268 35.162 -99.200 -91.000 PHE 420 1.000 84.593 35.847 26.493 -99.200 -91.000 HIS 422 0.900 87.605 29.839 26.499 -99.200 -91.000 TRP 429 1.040 97.339 39.632 22.043 -99.200 -91.000 TRP6 429 1.020 98.913 41.373 21.745 -99.200 -91.000 TRP 432 1.040 102.116 39.012 30.203 -99.200 -91.000 TRP6 432 1.020 101.124 41.154 30.420 -99.200 -91.000 HIS 437 0.900 89.149 46.822 25.958 -99.200 -91.000 TYR 439 0.840 92.132 39.441 21.672 -99.200 -91.000 PHE 443 1.000 85.221 32.515 21.959 -99.200 -91.000 PHE 445 1.000 81.025 40.849 14.995 -99.200 -91.000 TYR 455 0.840 88.686 30.611 17.770 -99.200 -91.000 HIS 468 0.900 69.522 30.943 20.177 -99.200 -91.000 TYR 469 0.840 73.289 32.798 26.404 -99.200 -91.000 TRP 470 1.040 76.059 39.577 21.856 -99.200 -91.000 TRP6 470 1.020 76.645 38.605 23.931 -99.200 -91.000 PHE 473 1.000 69.117 42.441 24.997 -99.200 -91.000 TRP 485 1.040 72.595 36.494 31.492 -99.200 -91.000 TRP6 485 1.020 73.748 37.128 29.529 -99.200 -91.000 PHE 488 1.000 72.753 44.140 38.038 -99.200 -91.000 PHE 495 1.000 78.631 38.401 37.880 -99.200 -91.000 HIS 506 0.900 79.918 33.464 39.727 -99.200 -91.000 PHE 516 1.000 89.939 52.749 45.791 -99.200 -91.000 TRP 517 1.040 88.817 51.394 41.091 -99.200 -91.000 TRP6 517 1.020 90.535 52.974 40.699 -99.200 -91.000 PHE 520 1.000 88.060 56.386 50.298 -99.200 -91.000