============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. HIS 7 0.900 152.654 132.947 41.924 -99.200 -91.000 HIS 12 0.900 149.521 134.387 35.229 -99.200 -91.000 HIS 22 0.900 138.522 106.630 34.982 -99.200 -91.000 PHE 32 1.000 146.578 119.703 28.166 -99.200 -91.000 PHE 52 1.000 144.825 101.292 58.471 -99.200 -91.000 TYR 55 0.840 137.484 106.215 48.178 -99.200 -91.000 PHE 62 1.000 147.660 107.633 43.410 -99.200 -91.000 PHE 65 1.000 146.036 103.782 39.078 -99.200 -91.000 PHE 67 1.000 156.648 106.266 39.408 -99.200 -91.000 PHE 75 1.000 154.634 113.263 32.184 -99.200 -91.000 HIS 86 0.900 141.801 118.857 52.932 -99.200 -91.000 TRP 92 1.040 141.789 106.250 60.276 -99.200 -91.000 TRP6 92 1.020 143.708 107.290 59.349 -99.200 -91.000 TYR 110 0.840 149.493 109.630 50.931 -99.200 -91.000 PHE 115 1.000 152.031 109.530 47.264 -99.200 -91.000 HIS 119 0.900 146.147 120.188 52.940 -99.200 -91.000 PHE 146 1.000 160.289 114.308 65.085 -99.200 -91.000 TYR 162 0.840 156.623 119.019 55.022 -99.200 -91.000 HIS 173 0.900 130.067 132.927 54.813 -99.200 -91.000 HIS 176 0.900 136.606 137.156 57.772 -99.200 -91.000 HIS 187 0.900 149.582 125.367 60.934 -99.200 -91.000 PHE 191 1.000 155.133 122.922 60.751 -99.200 -91.000 PHE 214 1.000 132.723 121.373 42.498 -99.200 -91.000 HIS 216 0.900 124.114 118.076 44.593 -99.200 -91.000 HIS 221 0.900 131.009 131.061 37.370 -99.200 -91.000 TYR 222 0.840 139.210 134.797 42.129 -99.200 -91.000 TRP 233 1.040 148.752 138.226 55.434 -99.200 -91.000 TRP6 233 1.020 149.020 135.866 55.314 -99.200 -91.000 TYR 240 0.840 146.447 133.151 49.840 -99.200 -91.000 HIS 243 0.900 142.300 122.010 48.936 -99.200 -91.000 TYR 247 0.840 132.444 121.136 37.429 -99.200 -91.000 TYR 253 0.840 140.088 127.193 36.214 -99.200 -91.000 TRP 254 1.040 146.012 135.099 33.068 -99.200 -91.000 TRP6 254 1.020 146.092 137.320 33.867 -99.200 -91.000 HIS 260 0.900 150.378 136.930 44.406 -99.200 -91.000 PHE 261 1.000 143.661 133.016 46.017 -99.200 -91.000 PHE 272 1.000 129.934 117.282 34.818 -99.200 -91.000 PHE 279 1.000 126.101 109.234 31.507 -99.200 -91.000 TYR 310 0.840 131.893 104.044 47.341 -99.200 -91.000 TRP 311 1.040 124.070 106.730 44.483 -99.200 -91.000 TRP6 311 1.020 121.844 107.337 45.104 -99.200 -91.000 TYR 314 0.840 128.640 113.319 49.090 -99.200 -91.000 TYR 315 0.840 124.353 112.540 43.481 -99.200 -91.000 PHE 319 1.000 113.756 105.700 40.458 -99.200 -91.000 TYR 328 0.840 122.167 114.386 33.142 -99.200 -91.000 TYR 336 0.840 133.806 108.763 45.196 -99.200 -91.000 TYR 337 0.840 128.710 103.906 42.611 -99.200 -91.000 TRP 338 1.040 133.586 106.388 36.093 -99.200 -91.000 TRP6 338 1.020 132.039 105.949 34.364 -99.200 -91.000 HIS 340 0.900 129.895 96.816 40.250 -99.200 -91.000 TYR 364 0.840 124.020 112.036 20.384 -99.200 -91.000 PHE 369 1.000 131.205 118.260 13.097 -99.200 -91.000 HIS 382 0.900 142.344 106.154 24.933 -99.200 -91.000 TYR 389 0.840 144.246 115.463 25.851 -99.200 -91.000 TYR 395 0.840