============================================================================= 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. HIS 3 0.900 110.834 120.263 28.808 -99.200 -91.000 PHE 6 1.000 103.785 107.398 34.701 -99.200 -91.000 TYR 8 0.840 105.498 101.761 33.528 -99.200 -91.000 PHE 14 1.000 104.265 98.001 45.440 -99.200 -91.000 HIS 18 0.900 101.033 91.053 33.527 -99.200 -91.000 TYR 22 0.840 97.530 91.149 29.466 -99.200 -91.000 HIS 31 0.900 94.804 109.192 20.090 -99.200 -91.000 HIS 32 0.900 91.282 106.108 16.712 -99.200 -91.000 HIS 35 0.900 93.583 113.471 19.699 -99.200 -91.000 PHE 44 1.000 81.170 121.153 28.339 -99.200 -91.000 TRP 47 1.040 90.337 119.651 27.313 -99.200 -91.000 TRP6 47 1.020 91.925 117.927 27.165 -99.200 -91.000 TYR 54 0.840 98.020 130.630 21.135 -99.200 -91.000 PHE 59 1.000 99.658 134.453 23.850 -99.200 -91.000 TYR 85 0.840 92.037 130.360 44.276 -99.200 -91.000 HIS 96 0.900 111.619 135.892 46.417 -99.200 -91.000 PHE 98 1.000 109.472 133.487 51.862 -99.200 -91.000 TYR 99 0.840 104.934 138.178 42.593 -99.200 -91.000 PHE 114 1.000 95.237 134.378 43.108 -99.200 -91.000 TYR 123 0.840 91.140 135.943 51.837 -99.200 -91.000 PHE 134 1.000 91.863 148.229 44.357 -99.200 -91.000 PHE 152 1.000 82.918 142.663 39.285 -99.200 -91.000 PHE 155 1.000 87.485 143.045 48.060 -99.200 -91.000 TYR 163 0.840 91.914 153.872 41.280 -99.200 -91.000 TYR 173 0.840 92.396 145.284 33.019 -99.200 -91.000 TYR 192 0.840 83.390 146.735 34.133 -99.200 -91.000 PHE 195 1.000 91.740 139.961 27.979 -99.200 -91.000 PHE 205 1.000 90.078 118.883 31.385 -99.200 -91.000 PHE 235 1.000 102.640 114.065 26.881 -99.200 -91.000 TYR 246 0.840 96.671 108.695 25.341 -99.200 -91.000 TYR 248 0.840 99.429 109.953 36.343 -99.200 -91.000 TYR 256 0.840 89.170 102.912 41.466 -99.200 -91.000 TYR 267 0.840 110.717 114.575 48.225 -99.200 -91.000 TYR 273 0.840 97.219 127.557 46.535 -99.200 -91.000 PHE 274 1.000 100.930 121.067 38.431 -99.200 -91.000 TRP 277 1.040 95.363 123.052 37.220 -99.200 -91.000 TRP6 277 1.020 96.442 121.276 36.101 -99.200 -91.000 TRP 278 1.040 97.275 115.495 40.014 -99.200 -91.000 TRP6 278 1.020 96.644 114.214 41.884 -99.200 -91.000 PHE 282 1.000 94.430 113.232 37.029 -99.200 -91.000 PHE 294 1.000 90.147 111.924 49.184 -99.200 -91.000 PHE 300 1.000 106.174 113.138 51.413 -99.200 -91.000 HIS 305 0.900 110.108 115.526 59.883 -99.200 -91.000 TYR 310 0.840 97.200 106.418 57.149 -99.200 -91.000 PHE 319 1.000 97.982 105.601 42.691 -99.200 -91.000 HIS 330 0.900 117.290 131.309 43.488 -99.200 -91.000 TYR 346 0.840 127.152 113.149 56.645 -99.200 -91.000 PHE 354 1.000 124.574 114.527 48.197 -99.200 -91.000 TYR 360 0.840 112.917 111.198 44.129 -99.200 -91.000 HIS 367 0.900 106.974 107.004 51.805 -99.200 -91.000 TYR 385 0.840 109.037 124.009 26.132 -99.200 -91.000 PHE 387 1.000 101.663 126.150 34.785 -99.200 -91.000 TYR 389 0.840 106.030 118.111 27.422 -99.200 -91.000 TYR 392 0.840 97.852 118.806 25.606 -99.200 -91.000 PHE 393 1.000 102.138 113.310 32.369 -99.200 -91.000 PHE 394 1.000 100.159 115.623 36.321 -99.200 -91.000 TYR 402 0.840 86.321 109.940 27.215 -99.200 -91.000 PHE 409 1.000 86.525 115.554 28.855 -99.200 -91.000 TYR 417 0.840 78.094 123.684 46.560 -99.200 -91.000 PHE 421 1.000 71.964 128.842 44.128 -99.200 -91.000 PHE 429 1.000 66.402 127.738 43.943 -99.200 -91.000