============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 63 rings ring int. center anis. iso. PHE 3 1.000 43.125 74.317 136.103 -99.200 -91.000 HIS 8 0.900 39.517 73.991 137.318 -99.200 -91.000 PHE 48 1.000 15.355 92.255 139.381 -99.200 -91.000 PHE 51 1.000 16.199 85.806 132.903 -99.200 -91.000 TYR 62 0.840 23.805 80.499 126.691 -99.200 -91.000 PHE 69 1.000 28.543 90.054 112.700 -99.200 -91.000 TRP 94 1.040 36.957 78.673 112.033 -99.200 -91.000 TRP6 94 1.020 37.152 76.390 111.370 -99.200 -91.000 HIS 112 0.900 35.337 100.142 129.198 -99.200 -91.000 HIS 115 0.900 34.454 107.000 130.936 -99.200 -91.000 HIS 118 0.900 32.292 113.499 127.069 -99.200 -91.000 HIS 121 0.900 36.719 118.087 123.252 -99.200 -91.000 TYR 134 0.840 34.473 119.906 133.915 -99.200 -91.000 PHE 173 1.000 40.906 108.197 122.926 -99.200 -91.000 TRP 184 1.040 47.460 106.981 129.096 -99.200 -91.000 TRP6 184 1.020 48.235 108.889 127.912 -99.200 -91.000 PHE 197 1.000 49.727 92.123 125.350 -99.200 -91.000 HIS 200 0.900 52.463 85.916 120.712 -99.200 -91.000 PHE 205 1.000 45.780 99.489 114.198 -99.200 -91.000 HIS 208 0.900 37.771 106.808 118.180 -99.200 -91.000 HIS 219 0.900 31.463 93.116 104.218 -99.200 -91.000 PHE 231 1.000 46.894 85.401 118.348 -99.200 -91.000 TYR 241 0.840 45.253 98.322 130.169 -99.200 -91.000 HIS 245 0.900 46.408 103.279 133.151 -99.200 -91.000 PHE 250 1.000 44.177 112.275 130.212 -99.200 -91.000 PHE 255 1.000 36.224 115.247 137.527 -99.200 -91.000 PHE 277 1.000 20.158 115.298 140.272 -99.200 -91.000 HIS 280 0.900 21.948 104.284 135.888 -99.200 -91.000 HIS 282 0.900 28.976 103.259 132.915 -99.200 -91.000 PHE 333 1.000 22.261 96.867 134.057 -99.200 -91.000 TYR 366 0.840 6.315 104.750 140.726 -99.200 -91.000 HIS 367 0.900 3.917 112.924 141.750 -99.200 -91.000 TYR 383 0.840 11.288 117.203 131.483 -99.200 -91.000 HIS 384 0.900 19.677 115.240 125.351 -99.200 -91.000 TYR 387 0.840 27.146 118.283 131.708 -99.200 -91.000 PHE 407 1.000 11.067 117.961 148.643 -99.200 -91.000 TYR 418 0.840 8.689 99.776 151.661 -99.200 -91.000 TRP 430 1.040 40.080 100.515 149.982 -99.200 -91.000 TRP6 430 1.020 41.660 101.240 151.566 -99.200 -91.000 PHE 475 1.000 17.026 83.708 141.979 -99.200 -91.000 HIS 480 0.900 28.858 90.510 141.223 -99.200 -91.000 PHE 493 1.000 44.196 92.895 149.499 -99.200 -91.000 TYR 518 0.840 30.734 88.003 155.081 -99.200 -91.000 PHE 526 1.000 48.099 91.246 154.006 -99.200 -91.000 PHE 544 1.000 41.292 96.224 151.336 -99.200 -91.000 HIS 545 0.900 34.094 100.292 144.951 -99.200 -91.000 PHE 575 1.000 45.231 90.674 139.738 -99.200 -91.000 TRP 593 1.040 40.793 94.962 129.444 -99.200 -91.000 TRP6 593 1.020 41.484 94.759 131.687 -99.200 -91.000 TRP 594 1.040 40.662 91.431 134.161 -99.200 -91.000 TRP6 594 1.020 42.458 92.373 135.395 -99.200 -91.000 HIS 602 0.900 33.780 82.852 137.619 -99.200 -91.000 TYR 616 0.840 34.471 76.243 126.023 -99.200 -91.000 TYR 627 0.840 47.713 86.307 123.698 -99.200 -91.000 TYR 630 0.840 43.572 79.558 132.947 -99.200 -91.000 PHE 631 1.000 37.735 84.652 128.528 -99.200 -91.000 PHE 633 1.000 34.233 81.177 129.024 -99.200 -91.000 TYR 650 0.840 48.954 75.535 136.664 -99.200 -91.000 TRP 653 1.040 52.729 72.439 142.442 -99.200 -91.000 TRP6 653 1.020 52.632 71.923 140.109 -99.200 -91.000 HIS 658 0.900 58.767 77.037 137.249 -99.200 -91.000 TYR 665 0.840 68.597 70.927 139.201 -99.200 -91.000 TYR 673 0.840 53.679 82.210 129.835 -99.200 -91.000