============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. HIS 4 0.900 109.597 22.921 52.504 -99.200 -91.000 TYR 22 0.840 113.554 28.489 46.308 -99.200 -91.000 PHE 24 1.000 113.569 35.209 51.180 -99.200 -91.000 TYR 34 0.840 101.592 29.410 49.303 -99.200 -91.000 HIS 40 0.900 95.653 28.592 35.027 -99.200 -91.000 TYR 51 0.840 116.466 35.727 39.499 -99.200 -91.000 HIS 58 0.900 120.133 43.164 48.837 -99.200 -91.000 TYR 59 0.840 113.447 46.205 50.669 -99.200 -91.000 PHE 83 1.000 99.293 27.208 24.187 -99.200 -91.000 PHE 88 1.000 92.818 22.226 28.707 -99.200 -91.000 TRP 96 1.040 96.665 22.034 35.373 -99.200 -91.000 TRP6 96 1.020 96.606 19.714 35.785 -99.200 -91.000 TYR 100 0.840 93.847 26.012 44.260 -99.200 -91.000 HIS 103 0.900 88.546 24.097 53.818 -99.200 -91.000 PHE 105 1.000 84.668 24.309 58.410 -99.200 -91.000 TRP 110 1.040 85.260 25.839 63.466 -99.200 -91.000 TRP6 110 1.020 86.223 27.800 64.360 -99.200 -91.000 TYR 111 0.840 81.203 33.181 66.425 -99.200 -91.000 HIS 114 0.900 85.754 26.028 67.425 -99.200 -91.000 HIS 116 0.900 84.704 28.126 73.991 -99.200 -91.000 PHE 126 1.000 87.539 29.435 60.003 -99.200 -91.000 TRP 142 1.040 85.879 5.264 47.658 -99.200 -91.000 TRP6 142 1.020 85.160 3.674 46.079 -99.200 -91.000 HIS 148 0.900 90.349 18.196 45.415 -99.200 -91.000 HIS 158 0.900 93.017 27.089 53.697 -99.200 -91.000 HIS 167 0.900 96.896 32.173 38.216 -99.200 -91.000 HIS 175 0.900 94.135 40.602 34.003 -99.200 -91.000 TYR 177 0.840 90.638 38.005 38.413 -99.200 -91.000 TYR 181 0.840 88.464 40.446 52.285 -99.200 -91.000 TYR 188 0.840 98.642 50.344 49.873 -99.200 -91.000 PHE 189 1.000 99.573 43.798 45.252 -99.200 -91.000 TYR 193 0.840 92.898 49.073 33.012 -99.200 -91.000 PHE 201 1.000 85.677 26.790 46.142 -99.200 -91.000 PHE 209 1.000 88.153 35.675 48.305 -99.200 -91.000 TRP 212 1.040 90.726 32.509 56.875 -99.200 -91.000 TRP6 212 1.020 91.185 32.375 59.189 -99.200 -91.000 TRP 213 1.040 83.988 38.678 52.914 -99.200 -91.000 TRP6 213 1.020 84.244 39.053 50.598 -99.200 -91.000 HIS 222 0.900 75.807 34.523 65.815 -99.200 -91.000 TYR 258 0.840 99.001 43.820 50.073 -99.200 -91.000 HIS 261 0.900 98.633 48.928 53.232 -99.200 -91.000 TYR 276 0.840 91.646 54.157 35.144 -99.200 -91.000 PHE 279 1.000 82.023 46.711 42.538 -99.200 -91.000 TYR 283 0.840 87.526 40.167 32.935 -99.200 -91.000 PHE 286 1.000 83.146 40.641 20.349 -99.200 -91.000 HIS 287 0.900 82.097 34.054 24.114 -99.200 -91.000 TYR 295 0.840 93.457 38.880 18.103 -99.200 -91.000 TYR 317 0.840 89.627 38.812 -3.544 -99.200 -91.000 HIS 337 0.900 94.983 39.850 21.419 -99.200 -91.000 PHE 338 1.000 92.126 31.842 20.472 -99.200 -91.000 HIS 344 0.900 87.537 26.373 14.540 -99.200 -91.000 TYR 350 0.840 90.151 41.895 21.980 -99.200 -91.000 PHE 356 1.000 84.763 50.918 39.989 -99.200 -91.000