============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 12 1.000 103.415 123.903 83.867 -99.200 -91.000 PHE 17 1.000 88.552 123.475 83.877 -99.200 -91.000 TRP 22 1.040 92.993 124.368 80.383 -99.200 -91.000 TRP6 22 1.020 92.606 125.890 82.154 -99.200 -91.000 HIS 23 0.900 86.388 126.155 75.928 -99.200 -91.000 PHE 31 1.000 93.168 139.212 83.111 -99.200 -91.000 PHE 64 1.000 71.453 121.163 89.656 -99.200 -91.000 TRP 70 1.040 77.697 117.532 90.316 -99.200 -91.000 TRP6 70 1.020 79.574 116.779 91.542 -99.200 -91.000 HIS 77 0.900 82.797 108.656 92.895 -99.200 -91.000 TYR 95 0.840 103.084 125.158 89.649 -99.200 -91.000 TYR 108 0.840 107.706 128.578 99.079 -99.200 -91.000 TYR 112 0.840 105.072 123.770 101.801 -99.200 -91.000 TYR 125 0.840 84.172 120.831 108.122 -99.200 -91.000 TYR 126 0.840 82.642 122.889 103.757 -99.200 -91.000 TRP 129 1.040 79.833 119.190 106.895 -99.200 -91.000 TRP6 129 1.020 78.088 118.324 108.234 -99.200 -91.000 TYR 133 0.840 72.904 120.644 105.188 -99.200 -91.000 HIS 134 0.900 72.014 112.923 108.114 -99.200 -91.000 PHE 144 1.000 47.618 114.990 104.988 -99.200 -91.000 PHE 145 1.000 57.135 109.741 104.931 -99.200 -91.000 TYR 147 0.840 59.721 112.699 101.774 -99.200 -91.000 HIS 150 0.900 68.346 119.504 104.194 -99.200 -91.000 TRP 162 1.040 92.579 141.851 95.459 -99.200 -91.000 TRP6 162 1.020 93.793 142.482 97.390 -99.200 -91.000 PHE 164 1.000 94.082 135.470 103.235 -99.200 -91.000 TRP 171 1.040 87.726 129.357 103.338 -99.200 -91.000 TRP6 171 1.020 87.599 131.383 104.548 -99.200 -91.000 TYR 197 0.840 98.769 123.283 88.339 -99.200 -91.000 PHE 207 1.000 85.334 117.279 91.715 -99.200 -91.000 PHE 218 1.000 90.340 143.493 83.933 -99.200 -91.000 HIS 229 0.900 73.215 133.521 82.663 -99.200 -91.000 PHE 237 1.000 81.523 140.530 96.102 -99.200 -91.000 TRP 279 1.040 98.579 135.248 123.561 -99.200 -91.000 TRP6 279 1.020 99.718 134.027 121.881 -99.200 -91.000 HIS 285 0.900 103.685 143.141 114.114 -99.200 -91.000 PHE 286 1.000 98.598 136.148 112.762 -99.200 -91.000 PHE 289 1.000 101.633 146.038 111.253 -99.200 -91.000 PHE 290 1.000 98.084 135.913 107.895 -99.200 -91.000 PHE 303 1.000 88.241 150.333 120.261 -99.200 -91.000 TYR 309 0.840 97.682 154.516 124.258 -99.200 -91.000 PHE 312 1.000 99.003 146.548 122.771 -99.200 -91.000 PHE 329 1.000 109.003 133.227 95.194 -99.200 -91.000 PHE 344 1.000 103.034 151.824 96.492 -99.200 -91.000 TYR 350 0.840 91.738 154.579 103.488 -99.200 -91.000 TYR 373 0.840 102.853 147.543 92.540 -99.200 -91.000 PHE 374 1.000 108.267 144.806 98.293 -99.200 -91.000 PHE 380 1.000 98.681 157.007 111.011 -99.200 -91.000 PHE 395 1.000 91.764 144.047 102.309 -99.200 -91.000 PHE 404 1.000 89.482 149.641 126.763 -99.200 -91.000 TYR 419 0.840 83.196 148.250 107.260 -99.200 -91.000 PHE 426 1.000 94.506 138.929 122.551 -99.200 -91.000 TYR 435 0.840 80.056 143.577 129.888 -99.200 -91.000 TRP 446 1.040 89.353 134.563 116.410 -99.200 -91.000 TRP6 446 1.020 89.231 136.033 114.558 -99.200 -91.000 TYR 450 0.840 92.135 139.591 115.328 -99.200 -91.000 PHE 453 1.000 90.202 133.253 109.714 -99.200 -91.000 PHE 459 1.000 85.542 135.170 108.709 -99.200 -91.000 TYR 462 0.840 76.595 139.481 114.493 -99.200 -91.000 TYR 474 0.840 76.176 127.396 112.080 -99.200 -91.000 TYR 479 0.840 77.338 127.210 98.347 -99.200 -91.000