============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. PHE 1 1.000 19.286 51.227 67.635 -99.200 -91.000 PHE 9 1.000 26.927 63.963 59.697 -99.200 -91.000 TRP 14 1.040 33.830 61.402 65.434 -99.200 -91.000 TRP6 14 1.020 33.775 62.193 67.662 -99.200 -91.000 TYR 20 0.840 31.355 60.701 49.790 -99.200 -91.000 TRP 24 1.040 23.639 67.350 57.374 -99.200 -91.000 TRP6 24 1.020 21.850 68.266 58.611 -99.200 -91.000 TYR 32 0.840 12.729 69.896 49.837 -99.200 -91.000 PHE 36 1.000 7.084 68.026 55.546 -99.200 -91.000 PHE 45 1.000 6.001 70.538 63.685 -99.200 -91.000 PHE 46 1.000 4.429 71.833 67.953 -99.200 -91.000 PHE 66 1.000 16.731 65.216 46.732 -99.200 -91.000 PHE 74 1.000 8.528 66.280 60.890 -99.200 -91.000 PHE 98 1.000 5.896 78.266 73.269 -99.200 -91.000 TYR 123 0.840 6.687 63.617 71.590 -99.200 -91.000 PHE 125 1.000 14.132 60.329 74.588 -99.200 -91.000 PHE 144 1.000 15.613 68.558 65.551 -99.200 -91.000 TRP 149 1.040 19.404 83.917 72.543 -99.200 -91.000 TRP6 149 1.020 18.224 85.498 73.847 -99.200 -91.000 TYR 154 0.840 11.103 80.124 68.484 -99.200 -91.000 TRP 170 1.040 12.005 88.077 80.612 -99.200 -91.000 TRP6 170 1.020 11.886 86.234 82.089 -99.200 -91.000 TYR 172 0.840 20.929 94.616 77.543 -99.200 -91.000 HIS 179 0.900 22.971 84.303 83.769 -99.200 -91.000 TYR 192 0.840 14.768 66.227 73.308 -99.200 -91.000 PHE 207 1.000 18.992 72.885 63.978 -99.200 -91.000 HIS 210 0.900 15.249 83.065 66.799 -99.200 -91.000 HIS 213 0.900 17.144 88.443 66.593 -99.200 -91.000 PHE 219 1.000 26.679 83.324 71.351 -99.200 -91.000 PHE 222 1.000 22.378 87.252 80.313 -99.200 -91.000 TYR 226 0.840 23.143 79.320 80.798 -99.200 -91.000 PHE 251 1.000 22.942 77.022 61.471 -99.200 -91.000 HIS 256 0.900 29.099 88.760 62.760 -99.200 -91.000 PHE 257 1.000 27.563 87.424 67.738 -99.200 -91.000 TYR 267 0.840 28.384 72.197 71.058 -99.200 -91.000 TRP 274 1.040 23.132 83.593 53.284 -99.200 -91.000 TRP6 274 1.020 21.374 83.051 54.730 -99.200 -91.000 TYR 301 0.840 14.344 80.570 45.708 -99.200 -91.000 PHE 318 1.000 32.980 75.950 53.928 -99.200 -91.000 HIS 321 0.900 42.752 68.281 54.274 -99.200 -91.000 TYR 323 0.840 32.657 71.960 53.345 -99.200 -91.000 HIS 329 0.900 17.904 79.023 58.775 -99.200 -91.000 TYR 332 0.840 14.519 80.136 52.570 -99.200 -91.000 HIS 339 0.900 16.686 74.092 40.289 -99.200 -91.000 PHE 343 1.000 23.958 71.830 48.554 -99.200 -91.000 HIS 348 0.900 27.361 62.993 47.356 -99.200 -91.000 HIS 350 0.900 34.942 71.416 43.287 -99.200 -91.000