============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. HIS 3 0.900 87.656 40.687 11.739 -99.200 -91.000 PHE 4 1.000 82.261 35.619 10.234 -99.200 -91.000 TYR 20 0.840 65.384 41.500 9.340 -99.200 -91.000 PHE 35 1.000 70.598 23.437 22.630 -99.200 -91.000 HIS 39 0.900 67.034 26.395 20.803 -99.200 -91.000 HIS 44 0.900 63.963 30.246 20.662 -99.200 -91.000 HIS 45 0.900 60.560 25.852 24.240 -99.200 -91.000 HIS 53 0.900 50.595 47.645 21.135 -99.200 -91.000 TYR 55 0.840 55.493 45.565 29.184 -99.200 -91.000 TYR 61 0.840 59.842 47.539 30.331 -99.200 -91.000 TRP 72 1.040 56.999 42.000 16.902 -99.200 -91.000 TRP6 72 1.020 58.725 40.429 16.498 -99.200 -91.000 TYR 73 0.840 51.021 45.476 12.558 -99.200 -91.000 HIS 80 0.900 57.878 30.989 3.837 -99.200 -91.000 HIS 81 0.900 58.530 30.634 7.895 -99.200 -91.000 PHE 84 1.000 49.895 41.384 15.929 -99.200 -91.000 PHE 92 1.000 40.429 38.468 34.245 -99.200 -91.000 PHE 100 1.000 49.858 43.100 34.309 -99.200 -91.000 HIS 111 0.900 53.418 56.018 27.212 -99.200 -91.000 TRP 127 1.040 36.126 39.123 25.425 -99.200 -91.000 TRP6 127 1.020 36.619 41.123 26.584 -99.200 -91.000 TYR 136 0.840 38.707 39.427 40.078 -99.200 -91.000 PHE 140 1.000 40.057 43.625 23.950 -99.200 -91.000 PHE 148 1.000 50.796 32.585 15.498 -99.200 -91.000 TYR 156 0.840 63.375 39.346 12.959 -99.200 -91.000 HIS 170 0.900 72.664 21.290 16.472 -99.200 -91.000 PHE 176 1.000 81.915 35.189 25.572 -99.200 -91.000 TYR 192 0.840 84.209 30.571 13.869 -99.200 -91.000 TRP 204 1.040 72.753 27.646 28.459 -99.200 -91.000 TRP6 204 1.020 70.665 27.286 27.407 -99.200 -91.000 TYR 221 0.840 62.949 32.158 39.006 -99.200 -91.000 PHE 227 1.000 49.623 25.056 23.298 -99.200 -91.000 PHE 228 1.000 45.105 22.776 30.263 -99.200 -91.000 TYR 235 0.840 36.859 29.214 26.840 -99.200 -91.000 PHE 241 1.000 38.788 33.533 25.768 -99.200 -91.000 PHE 244 1.000 43.884 34.300 29.387 -99.200 -91.000 TYR 253 0.840 47.125 31.685 37.472 -99.200 -91.000 TYR 254 0.840 51.932 32.945 30.530 -99.200 -91.000 PHE 256 1.000 49.702 33.176 24.273 -99.200 -91.000 PHE 259 1.000 45.888 32.024 18.131 -99.200 -91.000 TYR 268 0.840 50.941 30.480 39.333 -99.200 -91.000 PHE 271 1.000 56.118 27.171 41.494 -99.200 -91.000 PHE 284 1.000 52.374 20.555 31.267 -99.200 -91.000 TYR 287 0.840 59.563 19.530 38.708 -99.200 -91.000 PHE 297 1.000 43.192 31.886 35.233 -99.200 -91.000 TYR 301 0.840 39.672 33.525 38.236 -99.200 -91.000 TYR 317 0.840 58.794 33.417 32.808 -99.200 -91.000 HIS 324 0.900 62.042 47.298 35.466 -99.200 -91.000 PHE 325 1.000 62.936 43.554 28.935 -99.200 -91.000 HIS 330 0.900 82.266 44.026 29.802 -99.200 -91.000 HIS 333 0.900 86.412 44.461 27.561 -99.200 -91.000 PHE 342 1.000 66.120 40.616 26.830 -99.200 -91.000 HIS 345 0.900 59.138 42.068 31.344 -99.200 -91.000 PHE 347 1.000 59.600 36.295 20.324 -99.200 -91.000 PHE 349 1.000 58.982 45.226 25.499 -99.200 -91.000 HIS 368 0.900 64.750 52.310 19.341 -99.200 -91.000 PHE 373 1.000 65.016 48.317 29.024 -99.200 -91.000