============================================================================= 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. PHE 4 1.000 32.288 44.149 54.800 -99.200 -91.000 PHE 11 1.000 30.124 37.751 54.452 -99.200 -91.000 PHE 17 1.000 39.091 38.237 39.575 -99.200 -91.000 TYR 29 0.840 11.197 48.753 21.807 -99.200 -91.000 HIS 46 0.900 -1.926 50.526 16.764 -99.200 -91.000 TYR 56 0.840 8.652 60.810 4.722 -99.200 -91.000 TYR 70 0.840 29.049 68.005 2.631 -99.200 -91.000 PHE 80 1.000 32.034 72.935 11.543 -99.200 -91.000 TYR 81 0.840 25.092 71.902 7.752 -99.200 -91.000 TYR 85 0.840 23.509 63.990 4.734 -99.200 -91.000 HIS 91 0.900 18.798 64.473 14.941 -99.200 -91.000 PHE 105 1.000 20.869 71.674 29.514 -99.200 -91.000 TYR 108 0.840 28.932 67.698 17.216 -99.200 -91.000 TYR 116 0.840 8.060 66.646 16.547 -99.200 -91.000 TYR 119 0.840 15.924 77.734 15.578 -99.200 -91.000 PHE 124 1.000 17.107 74.656 12.123 -99.200 -91.000 TYR 129 0.840 24.738 82.327 4.675 -99.200 -91.000 HIS 144 0.900 28.951 75.317 17.510 -99.200 -91.000 TYR 145 0.840 21.633 75.188 14.004 -99.200 -91.000 HIS 151 0.900 10.519 75.932 26.668 -99.200 -91.000 PHE 152 1.000 18.408 72.369 20.560 -99.200 -91.000 TYR 171 0.840 18.408 69.091 43.419 -99.200 -91.000 TYR 185 0.840 18.456 64.577 22.190 -99.200 -91.000 PHE 186 1.000 25.202 61.072 26.490 -99.200 -91.000 HIS 197 0.900 32.459 58.346 36.836 -99.200 -91.000 PHE 200 1.000 25.828 58.556 31.708 -99.200 -91.000 PHE 202 1.000 27.650 65.626 40.811 -99.200 -91.000 PHE 212 1.000 22.077 61.321 32.268 -99.200 -91.000 PHE 213 1.000 17.920 59.460 22.100 -99.200 -91.000 TYR 219 0.840 33.554 54.573 11.902 -99.200 -91.000 TYR 229 0.840 31.921 51.635 23.105 -99.200 -91.000 TYR 241 0.840 27.814 55.863 36.054 -99.200 -91.000 PHE 254 1.000 6.096 54.491 13.941 -99.200 -91.000 TYR 257 0.840 5.969 58.556 20.503 -99.200 -91.000 PHE 274 1.000 13.537 55.736 33.459 -99.200 -91.000 TYR 281 0.840 27.929 53.690 9.250 -99.200 -91.000 HIS 285 0.900 32.421 63.239 3.740 -99.200 -91.000 HIS 286 0.900 33.191 65.133 13.350 -99.200 -91.000 TYR 295 0.840 37.142 58.631 9.217 -99.200 -91.000 HIS 297 0.900 18.340 57.797 5.779 -99.200 -91.000 HIS 304 0.900 10.554 50.857 2.439 -99.200 -91.000 TYR 305 0.840 3.523 52.942 9.998 -99.200 -91.000 TRP 311 1.040 -1.920 56.824 7.030 -99.200 -91.000 TRP6 311 1.020 -1.077 56.756 9.253 -99.200 -91.000 TRP 312 1.040 5.054 60.388 1.272 -99.200 -91.000 TRP6 312 1.020 4.372 62.565 1.891 -99.200 -91.000 TRP 320 1.040 8.225 66.988 2.478 -99.200 -91.000 TRP6 320 1.020 7.604 69.035 3.493 -99.200 -91.000 PHE 332 1.000 22.368 78.952 0.601 -99.200 -91.000 PHE 347 1.000 34.448 95.586 21.829 -99.200 -91.000 TYR 351 0.840 32.414 90.051 33.147 -99.200 -91.000 HIS 368 0.900 42.423 100.218 14.219 -99.200 -91.000 TYR 372 0.840 44.841 103.197 11.341 -99.200 -91.000 HIS 375 0.900 43.701 99.789 5.463 -99.200 -91.000 TYR 376 0.84