============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. TRP 19 1.040 74.291 55.996 20.633 -99.200 -91.000 TRP6 19 1.020 75.831 55.308 22.292 -99.200 -91.000 HIS 27 0.900 87.218 55.890 8.331 -99.200 -91.000 PHE 36 1.000 96.171 41.530 10.640 -99.200 -91.000 TRP 39 1.040 100.704 46.459 13.930 -99.200 -91.000 TRP6 39 1.020 102.246 48.168 14.463 -99.200 -91.000 HIS 60 0.900 100.208 65.507 24.447 -99.200 -91.000 TRP 90 1.040 107.897 44.534 32.013 -99.200 -91.000 TRP6 90 1.020 106.848 42.618 31.067 -99.200 -91.000 TYR 91 0.840 103.348 43.346 27.477 -99.200 -91.000 HIS 94 0.900 111.607 42.559 30.291 -99.200 -91.000 TYR 114 0.840 103.954 31.671 20.472 -99.200 -91.000 TRP 125 1.040 82.295 53.248 34.277 -99.200 -91.000 TRP6 125 1.020 82.916 53.237 36.579 -99.200 -91.000 PHE 127 1.000 91.873 51.229 37.554 -99.200 -91.000 TRP 130 1.040 95.705 49.167 34.233 -99.200 -91.000 TRP6 130 1.020 97.935 48.560 33.659 -99.200 -91.000 TYR 146 0.840 92.660 47.854 21.842 -99.200 -91.000 HIS 150 0.900 87.264 53.710 27.211 -99.200 -91.000 TYR 174 0.840 93.929 53.143 20.206 -99.200 -91.000 TRP 176 1.040 87.846 56.754 19.514 -99.200 -91.000 TRP6 176 1.020 85.836 57.222 20.697 -99.200 -91.000 PHE 228 1.000 93.022 41.971 53.035 -99.200 -91.000 TYR 248 0.840 87.073 51.862 52.117 -99.200 -91.000 PHE 261 1.000 88.191 43.879 53.563 -99.200 -91.000 PHE 271 1.000 90.384 43.470 59.138 -99.200 -91.000 PHE 275 1.000 88.292 47.962 56.428 -99.200 -91.000 PHE 298 1.000 75.194 62.134 39.478 -99.200 -91.000 HIS 305 0.900 71.442 54.197 50.266 -99.200 -91.000 TYR 331 0.840 81.862 63.993 46.223 -99.200 -91.000 TYR 332 0.840 76.707 54.951 49.564 -99.200 -91.000 PHE 346 1.000 80.374 35.605 51.937 -99.200 -91.000 PHE 351 1.000 83.308 48.327 39.883 -99.200 -91.000 HIS 365 0.900 83.165 29.494 58.921 -99.200 -91.000 PHE 375 1.000 80.898 38.104 41.209 -99.200 -91.000 PHE 382 1.000 98.146 40.980 54.949 -99.200 -91.000 PHE 401 1.000 98.486 39.905 44.436 -99.200 -91.000 TYR 405 0.840 99.638 47.350 50.793 -99.200 -91.000 PHE 414 1.000 93.651 41.629 36.658 -99.200 -91.000 PHE 422 1.000 85.901 32.917 28.497 -99.200 -91.000 HIS 428 0.900 103.978 33.327 29.367 -99.200 -91.000 PHE 429 1.000 100.521 33.419 31.501 -99.200 -91.000 HIS 432 0.900 102.805 33.662 23.889 -99.200 -91.000 PHE 434 1.000 92.747 38.641 22.344 -99.200 -91.000 TRP 441 1.040 106.706 18.115 10.886 -99.200 -91.000 TRP6 441 1.020 105.395 16.921 12.454 -99.200 -91.000