============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 75 rings ring int. center anis. iso. TYR 5 0.840 -7.886 52.399 -18.164 -99.200 -91.000 TYR 26 0.840 -7.401 56.886 -13.115 -99.200 -91.000 TYR 43 0.840 2.374 68.557 -5.167 -99.200 -91.000 PHE 46 1.000 -10.766 65.966 -11.762 -99.200 -91.000 PHE 49 1.000 -1.608 63.676 -19.172 -99.200 -91.000 TRP 51 1.040 1.086 62.382 -10.105 -99.200 -91.000 TRP6 51 1.020 1.460 60.042 -9.839 -99.200 -91.000 TRP 58 1.040 -0.061 56.417 -12.924 -99.200 -91.000 TRP6 58 1.020 -2.426 56.489 -13.055 -99.200 -91.000 PHE 61 1.000 2.043 50.159 -11.976 -99.200 -91.000 TYR 66 0.840 -1.402 45.263 -9.704 -99.200 -91.000 PHE 77 1.000 -5.682 71.406 -6.631 -99.200 -91.000 PHE 83 1.000 -1.942 71.521 2.354 -99.200 -91.000 HIS 86 0.900 4.730 67.428 5.829 -99.200 -91.000 TRP 99 1.040 -14.744 54.312 0.906 -99.200 -91.000 TRP6 99 1.020 -13.980 54.357 -1.342 -99.200 -91.000 TRP 105 1.040 -14.234 49.274 -6.312 -99.200 -91.000 TRP6 105 1.020 -12.184 50.211 -5.588 -99.200 -91.000 PHE 113 1.000 1.469 54.275 -8.498 -99.200 -91.000 TYR 117 0.840 2.335 66.318 0.987 -99.200 -91.000 TRP 123 1.040 8.565 56.241 3.912 -99.200 -91.000 TRP6 123 1.020 9.126 53.954 4.222 -99.200 -91.000 TYR 146 0.840 15.061 69.421 12.485 -99.200 -91.000 TRP 150 1.040 9.261 70.570 5.572 -99.200 -91.000 TRP6 150 1.020 9.076 71.550 3.421 -99.200 -91.000 TYR 151 0.840 14.427 73.626 10.576 -99.200 -91.000 TRP 165 1.040 5.945 71.892 -1.356 -99.200 -91.000 TRP6 165 1.020 4.600 71.774 0.587 -99.200 -91.000 PHE 188 1.000 -0.888 82.208 -10.505 -99.200 -91.000 TRP 219 1.040 3.358 73.428 7.943 -99.200 -91.000 TRP6 219 1.020 4.813 73.609 6.061 -99.200 -91.000 HIS 227 0.900 7.726 74.652 16.849 -99.200 -91.000 TRP 234 1.040 10.352 70.280 13.408 -99.200 -91.000 TRP6 234 1.020 9.560 70.393 11.182 -99.200 -91.000 PHE 240 1.000 14.914 56.429 10.375 -99.200 -91.000 TRP 256 1.040 23.806 58.697 -6.974 -99.200 -91.000 TRP6 256 1.020 23.850 57.507 -4.916 -99.200 -91.000 TYR 257 0.840 24.438 65.478 -8.099 -99.200 -91.000 PHE 260 1.000 11.997 64.866 0.059 -99.200 -91.000 PHE 268 1.000 17.743 48.976 0.848 -99.200 -91.000 TRP 284 1.040 17.615 60.436 -12.365 -99.200 -91.000 TRP6 284 1.020 16.891 58.413 -11.368 -99.200 -91.000 HIS 286 0.900 11.879 66.310 -5.182 -99.200 -91.000 PHE 298 1.000 25.438 62.705 -14.010 -99.200 -91.000 TYR 304 0.840 12.128 57.655 -13.057 -99.200 -91.000 HIS 313 0.900 7.593 51.451 -9.033 -99.200 -91.000 PHE 316 1.000 7.937 46.102 -3.742 -99.200 -91.000 PHE 317 1.000 3.108 48.308 -6.262 -99.200 -91.000 HIS 320 0.900 6.530 41.811 -1.608 -99.200 -91.000 PHE 337 1.000 24.374 56.838 -14.137 -99.200 -91.000 TRP 344 1.040 21.180 52.978 -14.796 -99.200 -91.000 TRP6 344 1.020 20.104 53.651 -12.797 -99.200 -91.000 TRP 350 1.040 22.769 52.593 1.063 -99.200 -91.000 TRP6 350 1.020 24.259 53.705 -0.402 -99.200 -91.000 TYR 357 0.840 31.662 53.068 5.991 -99.200 -91.000 PHE 360 1.000 40.959 59.541 0.631 -99.200 -91.000 TYR 361 0.840 43.745 61.321 8.601 -99.200 -91.000 TYR 390 0.840 36.241 80.071 6.828 -99.200 -91.000 TYR 392 0.840 28.962 83.007 7.873 -99.200 -91.000 PHE 407 1.000 10.454 73.681 -4.579 -99.200 -91.000 HIS 408 0.900 18.948 79.896 -5.826 -99.200 -91.000 HIS 421 0.900 37.216 75.892 -7.616 -99.200 -91.000 TYR 429 0.840 41.390 71.927 3.455 -99.200 -91.000 PHE 449 1.000 40.034 67.251 15.870 -99.200 -91.000 PHE 459 1.000 33.233 75.901 11.519 -99.200 -91.000 PHE 467 1.000 34.602 65.587 -14.603 -99.200 -91.000 TYR 484 0.840 20.102 73.200 16.279 -99.200 -91.000 TYR 500 0.840 33.490 73.722 21.064 -99.200 -91.000 PHE 513 1.000 35.885 61.318 -6.432 -99.200 -91.000 HIS 517 0.900 37.987 62.811 -13.632 -99.200 -91.000 PHE 528 1.000 20.816 82.970 1.442 -99.200 -91.000 TYR 531 0.840 21.954 72.972 4.213 -99.200 -91.000 HIS 557 0.900 42.078 75.018 15.221 -99.200 -91.000 HIS 562 0.900 44.308 70.317 17.405 -99.200 -91.000 HIS 565 0.900 38.869 62.111 10.009 -99.200 -91.000