============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 90 rings ring int. center anis. iso. HIS 25 0.900 12.556 71.374 53.881 -99.200 -91.000 TRP 40 1.040 31.227 76.946 54.200 -99.200 -91.000 TRP6 40 1.020 31.223 76.453 51.878 -99.200 -91.000 PHE 43 1.000 38.265 78.534 61.984 -99.200 -91.000 HIS 46 0.900 35.995 77.285 49.799 -99.200 -91.000 TRP 53 1.040 43.514 71.408 46.125 -99.200 -91.000 TRP6 53 1.020 43.288 73.021 47.851 -99.200 -91.000 PHE 59 1.000 29.246 72.386 54.777 -99.200 -91.000 HIS 65 0.900 16.340 69.450 57.061 -99.200 -91.000 TYR 71 0.840 21.407 74.175 46.251 -99.200 -91.000 HIS 75 0.900 25.446 83.753 43.819 -99.200 -91.000 TYR 79 0.840 32.731 76.402 45.475 -99.200 -91.000 PHE 89 1.000 15.421 75.598 46.953 -99.200 -91.000 HIS 93 0.900 15.665 68.375 33.241 -99.200 -91.000 HIS 99 0.900 15.875 67.248 50.514 -99.200 -91.000 TYR 104 0.840 24.063 70.333 35.701 -99.200 -91.000 PHE 136 1.000 49.178 57.540 47.764 -99.200 -91.000 HIS 141 0.900 58.557 65.690 49.802 -99.200 -91.000 HIS 146 0.900 41.700 66.213 52.476 -99.200 -91.000 TYR 147 0.840 41.185 70.076 60.377 -99.200 -91.000 TYR 149 0.840 35.994 72.109 58.887 -99.200 -91.000 PHE 151 1.000 27.358 73.797 59.093 -99.200 -91.000 HIS 163 0.900 25.192 53.417 68.686 -99.200 -91.000 PHE 180 1.000 30.973 73.463 62.767 -99.200 -91.000 TYR 181 0.840 22.460 68.542 68.209 -99.200 -91.000 HIS 191 0.900 8.666 73.978 71.448 -99.200 -91.000 TRP 195 1.040 10.012 64.364 68.932 -99.200 -91.000 TRP6 195 1.020 8.136 65.771 69.243 -99.200 -91.000 PHE 196 1.000 17.320 63.969 70.148 -99.200 -91.000 PHE 204 1.000 27.653 62.447 68.823 -99.200 -91.000 TYR 207 0.840 28.398 57.395 70.122 -99.200 -91.000 TRP 209 1.040 32.626 61.378 68.213 -99.200 -91.000 TRP6 209 1.020 32.013 62.756 66.370 -99.200 -91.000 HIS 210 0.900 37.050 68.877 71.864 -99.200 -91.000 HIS 218 0.900 21.415 82.168 66.009 -99.200 -91.000 PHE 248 1.000 19.155 85.308 64.689 -99.200 -91.000 HIS 257 0.900 4.900 73.599 64.353 -99.200 -91.000 HIS 260 0.900 11.625 70.900 58.734 -99.200 -91.000 TRP 278 1.040 18.988 91.465 53.060 -99.200 -91.000 TRP6 278 1.020 21.328 91.116 52.977 -99.200 -91.000 TYR 280 0.840 21.902 95.458 50.460 -99.200 -91.000 PHE 283 1.000 15.840 85.524 44.293 -99.200 -91.000 TYR 290 0.840 27.737 88.782 44.956 -99.200 -91.000 TRP 293 1.040 29.351 86.070 52.300 -99.200 -91.000 TRP6 293 1.020 29.589 84.000 53.439 -99.200 -91.000 TRP 306 1.040 48.079 69.690 47.756 -99.200 -91.000 TRP6 306 1.020 47.676 68.545 45.712 -99.200 -91.000 PHE 310 1.000 51.030 65.225 43.223 -99.200 -91.000 TYR 313 0.840 54.382 62.460 47.345 -99.200 -91.000 TYR 317 0.840 59.189 60.075 48.767 -99.200 -91.000 PHE 324 1.000 47.309 62.149 46.102 -99.200 -91.000 PHE 336 1.000 41.713 44.690 37.659 -99.200 -91.000 PHE 343 1.000 41.700 34.897 39.819 -99.200 -91.000 PHE 367 1.000 40.126 41.002 40.494 -99.200 -91.000 PHE 374 1.000 40.333 45.455 46.054 -99.200 -91.000 TRP 389 1.040 43.823 41.438 50.245 -99.200 -91.000 TRP6 389 1.020 45.936 41.709 49.204 -99.200 -91.000 TYR 403 0.840 38.998 43.773 56.569 -99.200 -91.000 HIS 405 0.900 38.684 43.732 61.777 -99.200 -91.000 TYR 406 0.840 33.171 49.400 57.098 -99.200 -91.000 PHE 411 1.000 21.122 53.395 56.869 -99.200 -91.000 HIS 423 0.900 39.202 61.828 50.416 -99.200 -91.000 PHE 426 1.000 41.602 55.402 50.386 -99.200 -91.000 TYR 429 0.840 36.965 44.343 49.979 -99.200 -91.000 PHE 433 1.000 25.990 35.873 57.578 -99.200 -91.000 PHE 436 1.000 21.078 39.902 58.978 -99.200 -91.000 TYR 439 0.840 19.330 44.980 60.485 -99.200 -91.000 TYR 458 0.840 25.186 43.239 49.945 -99.200 -91.000 HIS 460 0.900 26.839 32.979 54.916 -99.200 -91.000 HIS 472 0.900 20.436 34.830 60.456 -99.200 -91.000 TRP 490 1.040 27.559 41.356 37.901 -99.200 -91.000 TRP6 490 1.020 28.202 40.299 35.875 -99.200 -91.000 TRP 502 1.040 35.018 40.083 44.007 -99.200 -91.000 TRP6 502 1.020 35.644 42.175 44.927 -99.200 -91.000 TYR 504 0.840 29.551 44.783 34.793 -99.200 -91.000 TYR 540 0.840 27.367 32.227 30.299 -99.200 -91.000 PHE 553 1.000 15.213 23.438 31.944 -99.200 -91.000 TYR 567 0.840 21.191 20.689 28.004 -99.200 -91.000 PHE 588 1.000 20.061 38.749 28.252 -99.200 -91.000 TYR 595 0.840 24.922 38.054 24.147 -99.200 -91.000 TYR 617 0.840 13.997 39.854 38.339 -99.200 -91.000 TRP 618 1.040 13.706 34.705 38.259 -99.200 -91.000 TRP6 618 1.020 15.488 35.151 36.761 -99.200 -91.000 TYR 619 0.840 5.109 35.721 36.723 -99.200 -91.000 TYR 621 0.840 15.258 38.693 32.168 -99.200 -91.000 PHE 634 1.000 8.630 35.660 55.230 -99.200 -91.000 PHE 644 1.000 19.351 24.633 47.772 -99.200 -91.000 PHE 647 1.000 11.082 26.115 51.334 -99.200 -91.000 PHE 649 1.000 14.485 26.175 44.596 -99.200 -91.000 HIS 663 0.900 1.735 18.131 28.377 -99.200 -91.000