============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 92 rings ring int. center anis. iso. HIS 2 0.900 -90.131 25.945 21.342 -99.200 -91.000 TYR 4 0.840 -86.804 29.214 24.470 -99.200 -91.000 HIS 30 0.900 -66.007 40.466 3.572 -99.200 -91.000 PHE 31 1.000 -74.139 38.999 3.729 -99.200 -91.000 TYR 47 0.840 -94.596 29.472 21.732 -99.200 -91.000 HIS 59 0.900 -96.973 36.558 14.732 -99.200 -91.000 TYR 65 0.840 -76.721 38.090 15.521 -99.200 -91.000 TYR 67 0.840 -72.882 41.162 14.660 -99.200 -91.000 TYR 68 0.840 -74.623 44.548 5.907 -99.200 -91.000 TYR 69 0.840 -66.599 45.227 8.315 -99.200 -91.000 PHE 74 1.000 -69.607 45.464 12.111 -99.200 -91.000 TYR 75 0.840 -73.831 49.584 6.548 -99.200 -91.000 TYR 83 0.840 -95.106 37.326 9.233 -99.200 -91.000 HIS 85 0.900 -90.781 42.440 7.968 -99.200 -91.000 HIS 115 0.900 -47.121 42.292 1.027 -99.200 -91.000 HIS 130 0.900 -33.975 20.575 7.672 -99.200 -91.000 TRP 138 1.040 -53.057 35.026 17.775 -99.200 -91.000 TRP6 138 1.020 -53.453 35.181 20.116 -99.200 -91.000 TYR 154 0.840 -48.563 36.994 17.779 -99.200 -91.000 TYR 156 0.840 -46.095 30.640 16.140 -99.200 -91.000 HIS 162 0.900 -47.188 14.510 9.943 -99.200 -91.000 HIS 167 0.900 -48.285 26.185 13.874 -99.200 -91.000 TYR 168 0.840 -49.596 26.719 17.676 -99.200 -91.000 PHE 174 1.000 -40.450 37.095 9.896 -99.200 -91.000 PHE 178 1.000 -50.234 41.156 5.683 -99.200 -91.000 PHE 185 1.000 -46.045 45.272 5.662 -99.200 -91.000 TYR 190 0.840 -38.258 43.486 12.563 -99.200 -91.000 TRP 205 1.040 -34.493 29.650 13.765 -99.200 -91.000 TRP6 205 1.020 -35.536 31.488 14.844 -99.200 -91.000 PHE 208 1.000 -33.774 25.405 11.185 -99.200 -91.000 PHE 210 1.000 -39.216 22.180 13.536 -99.200 -91.000 TYR 213 0.840 -49.724 18.273 17.693 -99.200 -91.000 HIS 214 0.900 -49.801 13.077 13.969 -99.200 -91.000 PHE 238 1.000 -80.021 11.508 25.926 -99.200 -91.000 HIS 243 0.900 -83.081 21.951 18.474 -99.200 -91.000 TRP 247 1.040 -81.003 11.815 32.449 -99.200 -91.000 TRP6 247 1.020 -79.951 12.861 34.341 -99.200 -91.000 TRP 250 1.040 -82.291 17.468 35.920 -99.200 -91.000 TRP6 250 1.020 -81.850 19.677 36.693 -99.200 -91.000 PHE 252 1.000 -81.784 20.146 30.133 -99.200 -91.000 PHE 253 1.000 -87.633 24.158 24.948 -99.200 -91.000 PHE 262 1.000 -73.764 23.844 25.508 -99.200 -91.000 TYR 265 0.840 -82.679 29.510 25.186 -99.200 -91.000 HIS 268 0.900 -89.675 24.790 34.142 -99.200 -91.000 PHE 269 1.000 -84.375 17.656 39.735 -99.200 -91.000 TYR 276 0.840 -86.266 32.604 29.805 -99.200 -91.000 TYR 287 0.840 -51.583 34.793 26.044 -99.200 -91.000 PHE 294 1.000 -44.306 38.562 22.385 -99.200 -91.000 HIS 295 0.900 -48.444 45.968 23.821 -99.200 -91.000 PHE 300 1.000 -62.534 41.132 25.437 -99.200 -91.000 PHE 307 1.000 -65.880 28.704 23.499 -99.200 -91.000 TYR 326 0.840 -72.722 12.898 18.259 -99.200 -91.000 HIS 348 0.900 -71.940 11.780 27.309 -99.200 -91.000 TYR 356 0.840 -79.186 7.775 48.446 -99.200 -91.000 HIS 358 0.900 -76.624 6.007 57.508 -99.200 -91.000 TYR 361 0.840 -74.033 2.380 65.237 -99.200 -91.000 PHE 374 1.000 -78.652 14.965 28.902 -99.200 -91.000 TYR 386 0.840 -60.445 28.081 25.497 -99.200 -91.000 PHE 392 1.000 -78.658 20.123 33.010 -99.200 -91.000 HIS 401 0.900 -65.612 19.367 34.403 -99.200 -91.000 TRP 421 1.040 -42.141 38.242 30.390 -99.200 -91.000 TRP6 421 1.020 -40.516 39.821 31.079 -99.200 -91.000 TYR 433 0.840 -45.519 33.316 34.322 -99.200 -91.000 HIS 434 0.900 -52.086 31.651 29.207 -99.200 -91.000 HIS 436 0.900 -57.087 30.304 29.173 -99.200 -91.000 PHE 440 1.000 -69.235 29.470 32.452 -99.200 -91.000 TYR 449 0.840 -90.755 32.756 34.817 -99.200 -91.000 PHE 455 1.000 -73.094 39.622 49.810 -99.200 -91.000 TYR 470 0.840 -68.218 25.184 78.069 -99.200 -91.000 PHE 474 1.000 -69.797 27.151 62.732 -99.200 -91.000 TYR 486 0.840 -67.656 45.215 42.751 -99.200 -91.000 PHE 492 1.000 -59.254 33.406 53.375 -99.200 -91.000 TYR 497 0.840 -70.483 34.610 45.319 -99.200 -91.000 TYR 515 0.840 -81.294 25.122 42.128 -99.200 -91.000 TYR 532 0.840 -56.866 51.178 25.137 -99.200 -91.000 PHE 539 1.000 -65.547 38.969 31.529 -99.200 -91.000 TRP 545 1.040 -69.149 41.449 37.542 -99.200 -91.000 TRP6 545 1.020 -68.649 43.757 37.792 -99.200 -91.000 TYR 549 0.840 -84.309 39.476 30.312 -99.200 -91.000 TYR 555 0.840 -73.609 37.717 23.168 -99.200 -91.000 PHE 560 1.000 -71.244 45.068 17.098 -99.200 -91.000 TRP 573 1.040 -75.458 46.408 29.465 -99.200 -91.000 TRP6 573 1.020 -74.810 44.286 28.564 -99.200 -91.000 TRP 588 1.040 -74.586 39.318 34.029 -99.200 -91.000 TRP6 588 1.020 -74.614 39.365 31.637 -99.200 -91.000 PHE 593 1.000 -56.292 27.950 33.995 -99.200 -91.000 HIS 595 0.900 -52.214 27.628 31.304 -99.200 -91.000 PHE 602 1.000 -44.710 23.507 23.303 -99.200 -91.000 HIS 610 0.900 -59.818 26.029 35.977 -99.200 -91.000 PHE 617 1.000 -79.102 26.795 51.797 -99.200 -91.000 PHE 619 1.000 -86.336 24.799 43.473 -99.200 -91.000 PHE 620 1.000 -86.399 19.738 44.686 -99.200 -91.000