============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. TYR 2 0.840 14.963 6.146 38.250 -99.200 -91.000 PHE 3 1.000 21.050 4.093 33.612 -99.200 -91.000 PHE 9 1.000 24.788 1.762 26.542 -99.200 -91.000 TYR 13 0.840 30.541 -0.684 26.882 -99.200 -91.000 TYR 15 0.840 28.726 -6.689 17.115 -99.200 -91.000 PHE 16 1.000 31.997 0.874 20.324 -99.200 -91.000 PHE 30 1.000 49.414 10.646 22.209 -99.200 -91.000 HIS 34 0.900 52.514 23.911 31.623 -99.200 -91.000 PHE 39 1.000 40.168 24.209 22.856 -99.200 -91.000 TYR 43 0.840 44.818 22.667 17.283 -99.200 -91.000 TRP 59 1.040 52.973 7.537 31.545 -99.200 -91.000 TRP6 59 1.020 52.593 5.426 32.555 -99.200 -91.000 PHE 62 1.000 46.295 17.577 33.872 -99.200 -91.000 TYR 69 0.840 50.553 7.515 34.780 -99.200 -91.000 TRP 76 1.040 43.925 15.627 28.526 -99.200 -91.000 TRP6 76 1.020 43.239 14.204 26.782 -99.200 -91.000 PHE 77 1.000 39.615 11.189 27.416 -99.200 -91.000 PHE 78 1.000 35.545 17.762 35.429 -99.200 -91.000 PHE 84 1.000 32.494 19.202 24.306 -99.200 -91.000 TYR 87 0.840 37.189 33.243 25.759 -99.200 -91.000 TYR 88 0.840 38.523 28.106 24.448 -99.200 -91.000 PHE 91 1.000 30.909 21.613 19.693 -99.200 -91.000 TYR 93 0.840 26.227 26.619 27.457 -99.200 -91.000 TYR 99 0.840 21.569 20.002 30.538 -99.200 -91.000 HIS 114 0.900 35.353 26.706 10.794 -99.200 -91.000 TYR 117 0.840 41.768 25.207 17.303 -99.200 -91.000 PHE 118 1.000 33.725 22.852 14.900 -99.200 -91.000 PHE 120 1.000 42.143 18.912 20.477 -99.200 -91.000 PHE 130 1.000 40.925 2.338 21.246 -99.200 -91.000 HIS 131 0.900 42.285 5.494 24.915 -99.200 -91.000 PHE 138 1.000 24.943 15.425 29.698 -99.200 -91.000 PHE 139 1.000 28.593 17.392 21.868 -99.200 -91.000 PHE 143 1.000 27.707 16.833 18.031 -99.200 -91.000 TYR 144 0.840 24.454 13.173 21.552 -99.200 -91.000 TYR 161 0.840 10.383 27.848 15.811 -99.200 -91.000 TYR 162 0.840 7.063 19.200 19.401 -99.200 -91.000 TRP 167 1.040 -2.345 25.462 16.319 -99.200 -91.000 TRP6 167 1.020 -2.753 26.660 14.307 -99.200 -91.000 PHE 179 1.000 7.469 27.673 2.338 -99.200 -91.000 PHE 186 1.000 29.867 36.389 15.400 -99.200 -91.000 TYR 190 0.840 23.122 39.063 8.522 -99.200 -91.000 TYR 210 0.840 7.307 27.662 7.661 -99.200 -91.000 TRP 217 1.040 18.143 28.869 9.510 -99.200 -91.000 TRP6 217 1.020 17.314 29.413 11.659 -99.200 -91.000 PHE 219 1.000 17.512 21.548 15.682 -99.200 -91.000 PHE 229 1.000 32.563 15.291 16.829 -99.200 -91.000 PHE 233 1.000 33.330 9.289 17.463 -99.200 -91.000 PHE 245 1.000 26.907 1.752 20.932 -99.200 -91.000 TRP 264 1.040 21.491 24.320 44.235 -99.200 -91.000 TRP6 264 1.020 19.861 22.989 43.141 -99.200 -91.000 HIS 267 0.900 30.000 26.816 46.838 -99.200 -91.000 TYR 270 0.840 20.407 28.748 53.546 -99.200 -91.000 TYR 274 0.840 13.132 30.227 55.397 -99.200 -91.000 HIS 278 0.900 13.694 28.124 59.692 -99.200 -91.000 TRP 283 1.040 11.555 19.942 57.628 -99.200 -91.000 TRP6 283 1.020 9.717 21.253 58.336 -99.200 -91.000 PHE 284 1.000 15.437 24.083 48.748 -99.200 -91.000 TRP 285 1.040 19.650 22.933 51.219 -99.200 -91.000 TRP6 285 1.020 20.149 23.275 48.936 -99.200 -91.000 PHE 301 1.000 9.743 27.883 40.581 -99.200 -91.000 PHE 312 1.000 24.528 25.150 41.864 -99.200 -91.000 TYR 316 0.840 28.627 36.386 37.017 -99.200 -91.000 PHE 324 1.000 19.023 28.060 44.807 -99.200 -91.000 TRP 329 1.040 6.877 36.204 49.573 -99.200 -91.000 TRP6 329 1.020 5.465 34.621 48.521 -99.200 -91.000 HIS 339 0.900 10.871 37.759 43.181 -99.200 -91.000 PHE 342 1.000 16.912 40.787 42.419 -99.200 -91.000 TYR 350 0.840 5.384 25.606 52.068 -99.200 -91.000 PHE 353 1.000 10.655 15.874 54.066 -99.200 -91.000