============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 86 rings ring int. center anis. iso. TYR 3 0.840 114.534 84.904 -13.071 -99.200 -91.000 TYR 7 0.840 117.689 79.101 -14.689 -99.200 -91.000 HIS 16 0.900 141.507 69.717 -17.421 -99.200 -91.000 TRP 23 1.040 151.163 62.542 -3.431 -99.200 -91.000 TRP6 23 1.020 151.397 63.538 -1.307 -99.200 -91.000 PHE 33 1.000 131.230 63.555 -19.333 -99.200 -91.000 TYR 34 0.840 134.250 70.650 -20.013 -99.200 -91.000 TYR 36 0.840 122.743 73.551 -21.931 -99.200 -91.000 TRP 37 1.040 119.000 69.745 -18.083 -99.200 -91.000 TRP6 37 1.020 118.482 70.505 -20.265 -99.200 -91.000 TYR 50 0.840 145.739 60.742 -6.663 -99.200 -91.000 PHE 59 1.000 136.954 49.213 -7.653 -99.200 -91.000 PHE 61 1.000 142.221 46.356 1.561 -99.200 -91.000 PHE 71 1.000 129.486 34.091 -5.007 -99.200 -91.000 HIS 78 0.900 118.950 26.273 -4.365 -99.200 -91.000 PHE 79 1.000 124.299 30.149 -4.560 -99.200 -91.000 PHE 84 1.000 120.951 38.509 -5.533 -99.200 -91.000 PHE 85 1.000 115.383 43.151 -10.259 -99.200 -91.000 PHE 88 1.000 120.303 43.604 -3.356 -99.200 -91.000 PHE 89 1.000 115.180 47.401 -1.382 -99.200 -91.000 TRP 90 1.040 111.753 41.457 2.829 -99.200 -91.000 TRP6 90 1.020 111.016 42.759 1.008 -99.200 -91.000 TYR 94 0.840 120.384 38.342 8.818 -99.200 -91.000 TYR 100 0.840 128.878 30.630 17.568 -99.200 -91.000 HIS 108 0.900 127.718 26.907 10.365 -99.200 -91.000 TRP 112 1.040 130.979 32.756 4.497 -99.200 -91.000 TRP6 112 1.020 132.901 33.178 3.201 -99.200 -91.000 TRP 113 1.040 128.206 40.747 10.126 -99.200 -91.000 TRP6 113 1.020 129.353 41.266 12.127 -99.200 -91.000 PHE 119 1.000 138.796 40.979 3.177 -99.200 -91.000 TRP 127 1.040 137.237 57.401 0.446 -99.200 -91.000 TRP6 127 1.020 137.359 56.991 -1.880 -99.200 -91.000 TRP 128 1.040 140.745 59.325 7.848 -99.200 -91.000 TRP6 128 1.020 142.974 59.791 8.446 -99.200 -91.000 TYR 132 0.840 146.205 63.301 6.754 -99.200 -91.000 HIS 143 0.900 140.537 72.510 8.842 -99.200 -91.000 TRP 146 1.040 142.143 65.444 11.354 -99.200 -91.000 TRP6 146 1.020 142.583 63.383 12.456 -99.200 -91.000 PHE 148 1.000 135.743 58.924 5.602 -99.200 -91.000 PHE 153 1.000 135.625 55.616 17.866 -99.200 -91.000 PHE 154 1.000 127.350 55.528 14.731 -99.200 -91.000 HIS 162 0.900 127.479 47.124 22.102 -99.200 -91.000 TRP 169 1.040 132.828 38.420 17.426 -99.200 -91.000 TRP6 169 1.020 133.651 40.512 16.704 -99.200 -91.000 PHE 175 1.000 128.514 44.085 6.192 -99.200 -91.000 TRP 178 1.040 113.157 45.687 3.590 -99.200 -91.000 TRP6 178 1.020 112.999 48.030 3.814 -99.200 -91.000 HIS 180 0.900 120.950 49.505 6.878 -99.200 -91.000 TRP 183 1.040 122.082 46.116 15.016 -99.200 -91.000 TRP6 183 1.020 122.649 48.392 15.382 -99.200 -91.000 PHE 187 1.000 122.820 48.258 19.988 -99.200 -91.000 TYR 191 0.840 121.944 47.197 24.602 -99.200 -91.000 PHE 194 1.000 120.435 53.093 21.590 -99.200 -91.000 TYR 195 0.840 112.311 57.569 20.175 -99.200 -91.000 TYR 196 0.840 112.428 57.603 27.922 -99.200 -91.000 TRP 199 1.040 126.230 60.795 25.349 -99.200 -91.000 TRP6 199 1.020 125.671 59.964 27.497 -99.200 -91.000 HIS 200 0.900 118.539 57.995 19.310 -99.200 -91.000 PHE 202 1.000 124.173 65.709 24.860 -99.200 -91.000 PHE 206 1.000 125.768 68.563 18.738 -99.200 -91.000 TYR 208 0.840 115.668 66.364 14.376 -99.200 -91.000 PHE 214 1.000 125.145 72.553 3.522 -99.200 -91.000 HIS 217 0.900 127.007 78.879 4.785 -99.200 -91.000 PHE 227 1.000 124.519 92.552 -2.472 -99.200 -91.000 PHE 249 1.000 118.335 87.162 7.491 -99.200 -91.000 TRP 250 1.040 122.053 84.661 9.464 -99.200 -91.000 TRP6 250 1.020 120.194 83.290 9.985 -99.200 -91.000 TRP 252 1.040 120.429 94.398 11.897 -99.200 -91.000 TRP6 252 1.020 120.046 95.509 9.857 -99.200 -91.000 PHE 256 1.000 123.677 83.973 18.593 -99.200 -91.000 HIS 264 0.900 131.830 78.317 5.475 -99.200 -91.000 TRP 266 1.040 128.999 78.847 15.169 -99.200 -91.000 TRP6 266 1.020 127.888 78.230 17.165 -99.200 -91.000 TRP 268 1.040 135.041 70.064 10.362 -99.200 -91.000 TRP6 268 1.020 136.033 69.531 12.421 -99.200 -91.000 PHE 269 1.000 130.933 71.790 18.219 -99.200 -91.000 PHE 270 1.000 125.495 72.901 15.878 -99.200 -91.000 PHE 288 1.000 131.092 51.368 31.743 -99.200 -91.000 TRP 292 1.040 120.747 53.765 26.914 -99.200 -91.000 TRP6 292 1.020 122.218 55.242 28.054 -99.200 -91.000 TYR 293 0.840 110.817 54.029 31.319 -99.200 -91.000 TRP 295 1.040 121.569 56.029 33.473 -99.200 -91.000 TRP6 295 1.020 121.392 58.184 32.502 -99.200 -91.000 HIS 299 0.900 120.913 58.789 37.393 -99.200 -91.000 TYR 305 0.840 103.097 59.999 29.549 -99.200 -91.000 TYR 308 0.840 91.881 56.433 27.309 -99.200 -91.000