============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 71 rings ring int. center anis. iso. PHE 6 1.000 42.567 20.301 32.662 -99.200 -91.000 PHE 8 1.000 39.377 25.483 33.185 -99.200 -91.000 HIS 9 0.900 32.009 24.303 28.424 -99.200 -91.000 TYR 11 0.840 26.845 26.570 25.773 -99.200 -91.000 PHE 14 1.000 18.729 35.268 24.462 -99.200 -91.000 HIS 17 0.900 13.692 22.321 28.753 -99.200 -91.000 PHE 26 1.000 31.592 27.951 23.793 -99.200 -91.000 PHE 35 1.000 43.864 23.301 36.136 -99.200 -91.000 PHE 44 1.000 31.520 31.150 19.690 -99.200 -91.000 TYR 45 0.840 27.130 38.565 22.191 -99.200 -91.000 TYR 52 0.840 13.665 31.386 23.040 -99.200 -91.000 PHE 79 1.000 26.316 29.710 20.169 -99.200 -91.000 HIS 84 0.900 31.818 18.887 15.893 -99.200 -91.000 PHE 87 1.000 32.522 22.100 23.841 -99.200 -91.000 TYR 97 0.840 31.279 26.178 40.104 -99.200 -91.000 PHE 102 1.000 22.150 25.843 31.766 -99.200 -91.000 PHE 111 1.000 28.041 20.057 19.603 -99.200 -91.000 TYR 112 0.840 17.599 16.424 18.948 -99.200 -91.000 PHE 115 1.000 20.135 17.836 10.526 -99.200 -91.000 TYR 116 0.840 28.147 20.338 13.879 -99.200 -91.000 TYR 119 0.840 24.456 11.465 23.313 -99.200 -91.000 TRP 121 1.040 30.170 16.737 22.705 -99.200 -91.000 TRP6 121 1.020 30.777 17.558 24.834 -99.200 -91.000 TRP 123 1.040 32.641 9.049 22.981 -99.200 -91.000 TRP6 123 1.020 33.614 7.611 21.366 -99.200 -91.000 HIS 125 0.900 39.112 12.810 17.331 -99.200 -91.000 TRP 130 1.040 36.806 16.858 36.943 -99.200 -91.000 TRP6 130 1.020 38.779 17.868 37.714 -99.200 -91.000 TYR 140 0.840 31.116 22.378 53.426 -99.200 -91.000 TRP 149 1.040 35.134 25.277 52.605 -99.200 -91.000 TRP6 149 1.020 35.024 24.700 50.319 -99.200 -91.000 PHE 159 1.000 29.388 23.792 48.157 -99.200 -91.000 HIS 163 0.900 26.903 33.442 47.317 -99.200 -91.000 HIS 172 0.900 32.994 35.641 39.376 -99.200 -91.000 TYR 180 0.840 39.846 35.078 31.834 -99.200 -91.000 PHE 197 1.000 42.338 19.907 40.741 -99.200 -91.000 TYR 199 0.840 39.496 9.428 44.527 -99.200 -91.000 PHE 201 1.000 42.548 15.259 35.183 -99.200 -91.000 HIS 203 0.900 39.323 7.566 41.140 -99.200 -91.000 HIS 207 0.900 36.797 1.899 30.982 -99.200 -91.000 HIS 223 0.900 27.074 10.054 44.653 -99.200 -91.000 PHE 228 1.000 23.399 11.716 48.526 -99.200 -91.000 TRP 231 1.040 19.782 18.778 54.108 -99.200 -91.000 TRP6 231 1.020 19.953 16.759 55.292 -99.200 -91.000 TRP 237 1.040 29.893 6.285 54.237 -99.200 -91.000 TRP6 237 1.020 29.818 7.381 56.315 -99.200 -91.000 TRP 243 1.040 25.714 -2.015 37.126 -99.200 -91.000 TRP6 243 1.020 26.785 -0.064 36.344 -99.200 -91.000 HIS 244 0.900 17.630 2.686 34.256 -99.200 -91.000 TYR 276 0.840 9.939 7.721 38.768 -99.200 -91.000 HIS 288 0.900 22.324 9.101 35.450 -99.200 -91.000 HIS 315 0.900 19.716 5.214 59.957 -99.200 -91.000 PHE 337 1.000 15.195 3.623 39.107 -99.200 -91.000 TYR 349 0.840 18.977 13.204 26.769 -99.200 -91.000 PHE 352 1.000