============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. PHE 4 1.000 40.499 -3.937 20.149 -99.200 -91.000 PHE 6 1.000 38.663 -6.630 16.413 -99.200 -91.000 PHE 18 1.000 39.381 -1.548 14.025 -99.200 -91.000 PHE 33 1.000 45.008 -9.264 29.759 -99.200 -91.000 TRP 39 1.040 30.154 -0.939 26.099 -99.200 -91.000 TRP6 39 1.020 28.414 -1.884 24.793 -99.200 -91.000 HIS 44 0.900 35.916 11.923 12.606 -99.200 -91.000 PHE 49 1.000 29.688 11.082 23.767 -99.200 -91.000 PHE 65 1.000 42.300 2.385 31.094 -99.200 -91.000 PHE 82 1.000 51.606 14.962 29.874 -99.200 -91.000 HIS 90 0.900 45.315 16.175 30.151 -99.200 -91.000 HIS 92 0.900 49.335 21.465 38.708 -99.200 -91.000 PHE 101 1.000 56.749 18.754 23.213 -99.200 -91.000 TYR 112 0.840 67.266 20.370 16.635 -99.200 -91.000 PHE 140 1.000 65.853 10.158 7.009 -99.200 -91.000 TYR 147 0.840 70.868 10.959 16.372 -99.200 -91.000 TYR 150 0.840 67.220 9.749 23.731 -99.200 -91.000 PHE 157 1.000 76.053 15.739 17.979 -99.200 -91.000 TYR 162 0.840 74.504 2.917 25.444 -99.200 -91.000 TYR 190 0.840 71.804 9.756 29.962 -99.200 -91.000 PHE 230 1.000 60.997 5.855 30.332 -99.200 -91.000 HIS 254 0.900 49.646 3.595 -3.455 -99.200 -91.000 PHE 271 1.000 53.664 11.077 1.744 -99.200 -91.000 TYR 278 0.840 46.382 3.978 3.235 -99.200 -91.000 HIS 279 0.900 50.132 3.009 6.241 -99.200 -91.000 PHE 321 1.000 38.689 11.501 7.205 -99.200 -91.000 PHE 327 1.000 49.097 8.073 0.965 -99.200 -91.000 TRP 333 1.040 42.973 16.525 3.476 -99.200 -91.000 TRP6 333 1.020 43.182 14.651 4.889 -99.200 -91.000 PHE 341 1.000 49.847 13.399 14.818 -99.200 -91.000 PHE 343 1.000 38.260 15.803 18.185 -99.200 -91.000 HIS 346 0.900 43.868 12.924 28.445 -99.200 -91.000 HIS 352 0.900 50.373 21.723 16.843 -99.200 -91.000 PHE 362 1.000 57.888 10.926 4.184 -99.200 -91.000 TYR 366 0.840 61.286 10.025 -1.628 -99.200 -91.000 PHE 369 1.000 70.320 9.871 -0.071 -99.200 -91.000 TYR 383 0.840 54.331 -3.880 5.732 -99.200 -91.000 PHE 399 1.000 71.775 5.785 -0.416 -99.200 -91.000