============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 72 rings ring int. center anis. iso. PHE 4 1.000 75.133 42.427 52.505 -99.200 -91.000 TYR 8 0.840 79.578 39.066 53.046 -99.200 -91.000 PHE 23 1.000 75.517 48.781 40.123 -99.200 -91.000 HIS 30 0.900 71.029 56.944 43.744 -99.200 -91.000 PHE 31 1.000 67.092 53.960 40.512 -99.200 -91.000 PHE 57 1.000 43.393 48.925 24.528 -99.200 -91.000 TRP 69 1.040 56.123 55.537 19.344 -99.200 -91.000 TRP6 69 1.020 56.744 53.736 20.760 -99.200 -91.000 PHE 105 1.000 69.987 29.010 30.916 -99.200 -91.000 PHE 109 1.000 69.607 34.664 39.625 -99.200 -91.000 TRP 117 1.040 72.446 34.148 51.378 -99.200 -91.000 TRP6 117 1.020 72.194 36.346 50.566 -99.200 -91.000 TYR 137 0.840 77.261 19.008 38.278 -99.200 -91.000 TYR 145 0.840 76.716 16.911 32.662 -99.200 -91.000 HIS 162 0.900 55.871 39.588 43.416 -99.200 -91.000 HIS 167 0.900 67.969 35.281 53.156 -99.200 -91.000 TRP 170 1.040 68.633 51.531 52.497 -99.200 -91.000 TRP6 170 1.020 66.793 52.653 51.535 -99.200 -91.000 PHE 180 1.000 71.093 39.600 46.193 -99.200 -91.000 PHE 182 1.000 70.102 46.053 36.787 -99.200 -91.000 TYR 185 0.840 73.539 38.283 33.897 -99.200 -91.000 PHE 186 1.000 75.287 46.794 34.637 -99.200 -91.000 PHE 187 1.000 80.377 45.034 40.414 -99.200 -91.000 HIS 188 0.900 79.959 39.911 40.772 -99.200 -91.000 TYR 190 0.840 80.271 46.566 33.584 -99.200 -91.000 TYR 201 0.840 71.814 40.856 25.365 -99.200 -91.000 PHE 202 1.000 69.600 42.284 33.568 -99.200 -91.000 TYR 203 0.840 62.546 36.944 28.491 -99.200 -91.000 TRP 210 1.040 52.280 54.571 31.741 -99.200 -91.000 TRP6 210 1.020 53.718 56.373 32.305 -99.200 -91.000 TRP 215 1.040 61.793 51.579 40.062 -99.200 -91.000 TRP6 215 1.020 62.645 49.385 40.088 -99.200 -91.000 TRP 216 1.040 62.032 46.772 35.803 -99.200 -91.000 TRP6 216 1.020 63.911 45.831 36.867 -99.200 -91.000 PHE 220 1.000 66.913 47.712 32.696 -99.200 -91.000 TYR 222 0.840 72.757 55.177 39.828 -99.200 -91.000 PHE 227 1.000 79.562 49.894 37.241 -99.200 -91.000 PHE 247 1.000 42.906 45.990 28.848 -99.200 -91.000 HIS 254 0.900 57.112 56.836 24.085 -99.200 -91.000 HIS 259 0.900 67.634 51.301 28.998 -99.200 -91.000 TRP 268 1.040 51.838 28.407 31.457 -99.200 -91.000 TRP6 268 1.020 49.943 27.024 31.207 -99.200 -91.000 TYR 270 0.840 46.754 37.890 29.755 -99.200 -91.000 PHE 272 1.000 48.863 34.521 40.188 -99.200 -91.000 TYR 274 0.840 40.033 36.516 32.639 -99.200 -91.000 TYR 281 0.840 34.581 42.897 37.625 -99.200 -91.000 PHE 298 1.000 41.110 34.258 28.531 -99.200 -91.000 TYR 302 0.840 48.575 37.266 26.560 -99.200 -91.000 HIS 311 0.900 56.126 41.285 14.869 -99.200 -91.000 PHE 316 1.000 63.287 39.642 17.776 -99.200 -91.000 PHE 324 1.000 50.939 19.876 27.276 -99.200 -91.000 HIS 332 0.900 52.878 10.121 27.945 -99.200 -91.000 HIS 352 0.900 53.737 35.063 19.932 -99.200 -91.000 TRP 356 1.040 60.360 31.838 26.683 -99.200 -91.000 TRP6 356 1.020 59.812 32.492 28.897 -99.200 -91.000 HIS 359 0.900 63.202 17.655 29.084 -99.200 -91.000 PHE 370 1.000 58.399 29.768 16.405 -99.200 -91.000 TYR 419 0.840 55.552 25.681 42.703 -99.200 -91.000 TRP 423 1.040 58.571 28.618 45.916 -99.200 -91.000 TRP6 423 1.020 58.885 30.013 47.786 -99.200 -91.000 TYR 432 0.840 49.530 14.490 39.651 -99.200 -91.000 TRP 449 1.040 40.130 33.345 47.694 -99.200 -91.000 TRP6 449 1.020 39.096 35.088 46.495 -99.200 -91.000 TRP 451 1.040 36.253 27.433 40.233 -99.200 -91.000 TRP6 451 1.020 36.635 25.172 39.679 -99.200 -91.000 HIS 453 0.900 34.914 36.522 46.554 -99.200 -91.000 HIS 454 0.900 32.903 35.582 42.219 -99.200 -91.000 PHE 469 1.000 40.955 23.975 50.440 -99.200 -91.000 PHE 489 1.000 52.161 12.632 52.598 -99.200 -91.000 PHE 494 1.000 54.169 16.169 50.163 -99.200 -91.000 PHE 513 1.000 52.355 38.369 43.104 -99.200 -91.000 TYR 519 0.840 61.926 35.309 50.973 -99.200 -91.000