============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. PHE 8 1.000 17.616 34.670 52.547 -99.200 -91.000 PHE 24 1.000 34.024 36.412 73.311 -99.200 -91.000 PHE 37 1.000 19.507 34.401 64.924 -99.200 -91.000 TYR 50 0.840 34.312 48.680 70.668 -99.200 -91.000 TYR 52 0.840 43.065 51.561 65.323 -99.200 -91.000 PHE 57 1.000 45.660 48.495 62.793 -99.200 -91.000 PHE 59 1.000 43.212 43.404 63.790 -99.200 -91.000 TRP 68 1.040 30.651 31.689 71.132 -99.200 -91.000 TRP6 68 1.020 28.682 31.986 69.855 -99.200 -91.000 HIS 77 0.900 27.782 42.569 57.118 -99.200 -91.000 HIS 79 0.900 28.021 47.732 62.060 -99.200 -91.000 TRP 83 1.040 28.885 54.579 61.722 -99.200 -91.000 TRP6 83 1.020 28.500 53.787 63.915 -99.200 -91.000 HIS 84 0.900 28.174 59.114 61.319 -99.200 -91.000 TYR 87 0.840 29.945 55.243 69.328 -99.200 -91.000 TRP 92 1.040 43.392 56.584 61.882 -99.200 -91.000 TRP6 92 1.020 41.927 57.120 60.111 -99.200 -91.000 PHE 100 1.000 40.773 61.539 57.702 -99.200 -91.000 PHE 104 1.000 39.657 56.514 54.048 -99.200 -91.000 HIS 107 0.900 40.443 51.720 59.888 -99.200 -91.000 HIS 114 0.900 43.718 40.830 61.574 -99.200 -91.000 PHE 115 1.000 39.309 41.237 61.365 -99.200 -91.000 TRP 122 1.040 35.223 43.561 55.859 -99.200 -91.000 TRP6 122 1.020 35.561 44.217 58.111 -99.200 -91.000 PHE 130 1.000 21.636 66.207 56.460 -99.200 -91.000 TYR 145 0.840 27.451 61.618 48.489 -99.200 -91.000 PHE 150 1.000 35.770 58.472 58.212 -99.200 -91.000 TYR 151 0.840 31.107 65.273 51.563 -99.200 -91.000 PHE 154 1.000 39.716 60.437 51.381 -99.200 -91.000 TYR 159 0.840 33.687 59.013 52.801 -99.200 -91.000 PHE 164 1.000 31.956 50.108 48.945 -99.200 -91.000 TYR 177 0.840 26.431 43.265 51.363 -99.200 -91.000 TYR 178 0.840 26.215 53.429 51.631 -99.200 -91.000 PHE 181 1.000 20.262 56.387 60.127 -99.200 -91.000 PHE 212 1.000 17.541 48.967 51.407 -99.200 -91.000 HIS 215 0.900 18.359 49.901 63.386 -99.200 -91.000 TYR 220 0.840 7.302 56.450 58.789 -99.200 -91.000 TYR 255 0.840 10.025 60.225 66.410 -99.200 -91.000 TYR 263 0.840 1.381 48.857 73.615 -99.200 -91.000 TYR 283 0.840 10.841 41.316 63.684 -99.200 -91.000 TYR 290 0.840 16.129 40.078 51.683 -99.200 -91.000 TRP 305 1.040 21.841 46.399 66.039 -99.200 -91.000 TRP6 305 1.020 23.565 45.730 64.594 -99.200 -91.000 TRP 313 1.040 19.237 50.036 68.632 -99.200 -91.000 TRP6 313 1.020 19.278 52.164 67.621 -99.200 -91.000 TYR 315 0.840 14.235 45.983 78.064 -99.200 -91.000 HIS 317 0.900 11.618 53.802 71.457 -99.200 -91.000 TRP 323 1.040 8.275 44.975 75.738 -99.200 -91.000 TRP6 323 1.020 6.981 46.958 75.784 -99.200 -91.000 PHE 327 1.000 14.868 33.885 70.049 -99.200 -91.000 TYR 337 0.840 11.918 31.751 65.945 -99.200 -91.000