============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. TYR 13 0.840 135.844 9.081 30.807 -99.200 -91.000 HIS 28 0.900 139.124 11.110 11.277 -99.200 -91.000 TRP 29 1.040 142.480 12.542 17.801 -99.200 -91.000 TRP6 29 1.020 144.379 11.554 18.807 -99.200 -91.000 PHE 45 1.000 148.681 16.220 28.732 -99.200 -91.000 HIS 47 0.900 137.689 17.815 26.013 -99.200 -91.000 HIS 58 0.900 141.630 18.278 51.892 -99.200 -91.000 HIS 59 0.900 147.097 14.959 46.853 -99.200 -91.000 HIS 61 0.900 150.662 17.756 53.818 -99.200 -91.000 TYR 62 0.840 144.286 13.541 51.431 -99.200 -91.000 PHE 64 1.000 138.544 11.094 58.087 -99.200 -91.000 PHE 66 1.000 137.517 7.779 53.110 -99.200 -91.000 PHE 70 1.000 130.728 -5.652 50.539 -99.200 -91.000 PHE 80 1.000 132.380 9.160 56.716 -99.200 -91.000 PHE 89 1.000 140.852 -2.532 50.141 -99.200 -91.000 TRP 93 1.040 129.510 -6.728 42.562 -99.200 -91.000 TRP6 93 1.020 128.875 -8.015 40.664 -99.200 -91.000 HIS 96 0.900 129.720 -2.096 32.968 -99.200 -91.000 TYR 101 0.840 135.332 4.785 44.348 -99.200 -91.000 HIS 105 0.900 134.583 9.611 44.879 -99.200 -91.000 TYR 106 0.840 144.455 12.188 42.782 -99.200 -91.000 HIS 112 0.900 142.186 3.767 46.216 -99.200 -91.000 HIS 113 0.900 147.368 -1.179 47.333 -99.200 -91.000 PHE 114 1.000 139.919 1.742 42.646 -99.200 -91.000 HIS 125 0.900 138.067 -17.990 48.811 -99.200 -91.000 HIS 137 0.900 145.732 -12.954 51.814 -99.200 -91.000 HIS 141 0.900 145.956 -8.688 49.500 -99.200 -91.000 HIS 145 0.900 140.807 0.576 57.943 -99.200 -91.000 PHE 152 1.000 126.260 -5.501 56.595 -99.200 -91.000 PHE 157 1.000 124.258 -13.073 59.936 -99.200 -91.000 PHE 165 1.000 128.025 -8.559 60.249 -99.200 -91.000 PHE 166 1.000 133.859 -15.185 58.511 -99.200 -91.000 PHE 179 1.000 131.483 -0.717 63.330 -99.200 -91.000 HIS 190 0.900 116.963 -10.922 56.677 -99.200 -91.000 PHE 196 1.000 119.089 -4.567 65.313 -99.200 -91.000 TYR 207 0.840 135.195 -1.698 66.643 -99.200 -91.000 HIS 227 0.900 114.212 13.738 57.890 -99.200 -91.000 PHE 228 1.000 120.058 14.877 55.148 -99.200 -91.000 HIS 232 0.900 108.821 9.188 52.282 -99.200 -91.000 PHE 241 1.000 131.288 6.464 68.025 -99.200 -91.000 PHE 251 1.000 127.659 9.713 66.720 -99.200 -91.000 PHE 260 1.000 117.205 16.268 59.381 -99.200 -91.000 TYR 278 0.840 117.633 11.058 28.482 -99.200 -91.000 TRP 285 1.040 101.989 7.578 27.067 -99.200 -91.000 TRP6 285 1.020 101.868 7.821 29.415 -99.200 -91.000 TYR 287 0.840 105.393 -2.775 26.871 -99.200 -91.000 TYR 289 0.840 97.123 5.631 30.295 -99.200 -91.000 TYR 291 0.840 103.934 -1.960 33.292 -99.200 -91.000 TYR 297 0.840 100.954 16.059 36.404 -99.200 -91.000 TRP 322 1.040 98.185 11.399 28.331 -99.200 -91.000 TRP6 322 1.020 98.682 10.484 26.209 -99.200 -91.000 PHE 330 1.000 97.850 5.600 25.466 -99.200 -91.000 HIS 338 0.900 101.542 18.201 23.981 -99.200 -91.000 PHE 353 1.000 126.208 9.500 44.034 -99.200 -91.000 PHE 361 1.000 128.577 11.315 39.839 -99.200 -91.000 TYR 371 0.840 118.309 5.987 33.627 -99.200 -91.000 PHE 374 1.000 123.621 8.409 39.168 -99.200 -91.000 PHE 383 1.000 125.215 6.521 54.735 -99.200 -91.000