============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 88 rings ring int. center anis. iso. HIS 5 0.900 13.562 59.693 48.081 -99.200 -91.000 PHE 15 1.000 32.678 51.200 43.093 -99.200 -91.000 TRP 24 1.040 33.945 59.531 33.969 -99.200 -91.000 TRP6 24 1.020 33.323 57.837 32.435 -99.200 -91.000 HIS 29 0.900 45.099 70.078 36.754 -99.200 -91.000 PHE 31 1.000 36.882 64.594 41.421 -99.200 -91.000 PHE 47 1.000 26.767 79.865 32.131 -99.200 -91.000 PHE 61 1.000 21.071 82.132 16.830 -99.200 -91.000 HIS 70 0.900 26.924 85.206 32.775 -99.200 -91.000 PHE 72 1.000 32.389 84.740 24.065 -99.200 -91.000 HIS 90 0.900 31.881 68.559 29.231 -99.200 -91.000 PHE 91 1.000 31.237 70.072 33.699 -99.200 -91.000 TYR 97 0.840 28.871 82.364 18.696 -99.200 -91.000 HIS 101 0.900 36.202 81.898 16.960 -99.200 -91.000 TRP 102 1.040 36.802 79.330 21.448 -99.200 -91.000 TRP6 102 1.020 38.551 80.824 20.905 -99.200 -91.000 PHE 105 1.000 37.899 81.245 11.622 -99.200 -91.000 TRP 121 1.040 43.818 85.838 8.478 -99.200 -91.000 TRP6 121 1.020 41.871 87.114 8.064 -99.200 -91.000 TYR 134 0.840 36.361 72.711 8.428 -99.200 -91.000 HIS 141 0.900 29.449 66.592 -4.215 -99.200 -91.000 PHE 161 1.000 43.278 82.152 -4.849 -99.200 -91.000 HIS 164 0.900 29.768 81.924 -9.239 -99.200 -91.000 TRP 173 1.040 21.938 72.212 3.794 -99.200 -91.000 TRP6 173 1.020 20.348 73.777 3.011 -99.200 -91.000 TRP 174 1.040 23.872 69.522 7.075 -99.200 -91.000 TRP6 174 1.020 22.443 69.561 8.962 -99.200 -91.000 HIS 184 0.900 36.121 87.913 9.147 -99.200 -91.000 TYR 188 0.840 38.553 73.673 4.060 -99.200 -91.000 TYR 198 0.840 47.271 73.324 -10.022 -99.200 -91.000 HIS 201 0.900 44.559 73.541 -2.594 -99.200 -91.000 PHE 203 1.000 41.007 78.937 -1.734 -99.200 -91.000 HIS 213 0.900 26.503 89.569 12.566 -99.200 -91.000 TYR 233 0.840 24.550 69.838 17.109 -99.200 -91.000 PHE 240 1.000 20.719 79.623 3.294 -99.200 -91.000 PHE 243 1.000 31.203 81.539 -0.714 -99.200 -91.000 HIS 245 0.900 30.955 84.780 -10.883 -99.200 -91.000 TYR 266 0.840 49.039 73.796 -6.137 -99.200 -91.000 TYR 277 0.840 46.764 63.072 5.830 -99.200 -91.000 TYR 282 0.840 42.879 67.991 19.580 -99.200 -91.000 TYR 305 0.840 12.423 55.519 36.041 -99.200 -91.000 PHE 312 1.000 4.623 43.447 35.777 -99.200 -91.000 HIS 315 0.900 9.674 38.780 46.039 -99.200 -91.000 TYR 326 0.840 12.021 42.453 37.257 -99.200 -91.000 PHE 334 1.000 23.940 45.780 35.628 -99.200 -91.000 TYR 341 0.840 33.378 53.129 34.446 -99.200 -91.000 PHE 343 1.000 32.227 52.707 23.417 -99.200 -91.000 PHE 345 1.000 39.069 52.654 31.816 -99.200 -91.000 TRP 349 1.040 46.153 53.182 22.664 -99.200 -91.000 TRP6 349 1.020 45.333 53.100 20.444 -99.200 -91.000 TRP 352 1.040 51.021 56.944 24.093 -99.200 -91.000 TRP6 352 1.020 51.115 55.410 22.294 -99.200 -91.000 TYR 354 0.840 46.901 65.363 19.000 -99.200 -91.000 PHE 366 1.000 55.628 62.072 6.872 -99.200 -91.000 HIS 373 0.900 44.309 59.442 8.453 -99.200 -91.000 HIS 401 0.900 6.791 57.638 34.662 -99.200 -91.000 TYR 403 0.840 7.149 59.789 23.626 -99.200 -91.000 TRP 405 1.040 13.106 68.023 26.138 -99.200 -91.000 TRP6 405 1.020 14.109 69.490 27.707 -99.200 -91.000 PHE 413 1.000 18.679 58.760 19.327 -99.200 -91.000 TYR 416 0.840 26.797 60.648 20.674 -99.200 -91.000 TYR 422 0.840 29.998 65.256 14.831 -99.200 -91.000 PHE 436 1.000 45.760 49.708 8.306 -99.200 -91.000 TYR 456 0.840 44.555 41.278 14.927 -99.200 -91.000 HIS 462 0.900 49.144 27.204 17.524 -99.200 -91.000 TRP 476 1.040 34.385 31.944 27.847 -99.200 -91.000 TRP6 476 1.020 35.376 32.684 25.837 -99.200 -91.000 PHE 486 1.000 36.118 40.054 21.578 -99.200 -91.000 PHE 504 1.000 33.952 39.231 -6.731 -99.200 -91.000 PHE 511 1.000 36.683 47.565 -0.584 -99.200 -91.000 HIS 525 0.900 41.823 46.003 13.336 -99.200 -91.000 PHE 534 1.000 37.242 48.058 30.449 -99.200 -91.000 TYR 556 0.840 38.095 39.824 31.633 -99.200 -91.000 TYR 558 0.840 33.288 46.780 24.932 -99.200 -91.000 TYR 561 0.840 25.861 43.197 24.903 -99.200 -91.000 HIS 564 0.900 24.333 36.370 23.808 -99.200 -91.000 HIS 566 0.900 28.874 41.697 16.700 -99.200 -91.000 PHE 570 1.000 33.898 36.376 19.074 -99.200 -91.000 TYR 592 0.840 24.781 41.002 32.242 -99.200 -91.000 PHE 606 1.000 29.345 57.348 34.660 -99.200 -91.000 TYR 608 0.840 28.261 62.984 33.871 -99.200 -91.000 HIS 611 0.900 23.066 73.461 35.101 -99.200 -91.000 TYR 612 0.840 27.038 67.594 31.711 -99.200 -91.000 TYR 620 0.840 23.835 62.116 44.949 -99.200 -91.000 TYR 625 0.840 7.608 57.262 40.839 -99.200 -91.000 PHE 629 1.000 1.664 67.536 40.788 -99.200 -91.000 TYR 646 0.840 -14.600 75.325 26.524 -99.200 -91.000 TYR 649 0.840 -10.600 75.944 16.752 -99.200 -91.000