============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 71 rings ring int. center anis. iso. TRP 1 1.040 96.064 18.823 44.549 -99.200 -91.000 TRP6 1 1.020 97.174 17.576 42.859 -99.200 -91.000 TRP 3 1.040 99.428 14.088 40.003 -99.200 -91.000 TRP6 3 1.020 97.369 13.841 38.842 -99.200 -91.000 TYR 6 0.840 92.122 15.390 42.168 -99.200 -91.000 PHE 20 1.000 101.202 9.843 29.408 -99.200 -91.000 HIS 28 0.900 116.418 10.181 32.101 -99.200 -91.000 PHE 33 1.000 117.575 24.535 24.746 -99.200 -91.000 HIS 46 0.900 102.386 31.905 9.033 -99.200 -91.000 TYR 50 0.840 112.977 25.550 9.494 -99.200 -91.000 PHE 51 1.000 109.978 33.791 11.493 -99.200 -91.000 TYR 61 0.840 113.179 18.026 29.303 -99.200 -91.000 HIS 66 0.900 111.258 38.330 21.781 -99.200 -91.000 PHE 67 1.000 108.438 33.707 16.385 -99.200 -91.000 TYR 70 0.840 109.245 39.394 13.665 -99.200 -91.000 HIS 74 0.900 103.852 38.155 17.158 -99.200 -91.000 PHE 76 1.000 107.761 29.363 19.640 -99.200 -91.000 TRP 77 1.040 105.445 29.141 27.622 -99.200 -91.000 TRP6 77 1.020 107.059 28.994 29.375 -99.200 -91.000 HIS 86 0.900 116.009 21.993 13.797 -99.200 -91.000 TRP 90 1.040 119.253 22.260 11.407 -99.200 -91.000 TRP6 90 1.020 117.201 23.039 10.506 -99.200 -91.000 PHE 91 1.000 120.847 30.067 7.977 -99.200 -91.000 HIS 96 0.900 115.875 22.806 6.606 -99.200 -91.000 TYR 104 0.840 120.359 41.845 11.061 -99.200 -91.000 PHE 105 1.000 121.349 36.117 11.039 -99.200 -91.000 TRP 107 1.040 123.069 31.974 13.201 -99.200 -91.000 TRP6 107 1.020 121.964 32.632 15.209 -99.200 -91.000 TYR 110 0.840 121.137 38.734 15.722 -99.200 -91.000 HIS 122 0.900 125.473 20.109 25.340 -99.200 -91.000 PHE 124 1.000 119.368 23.416 19.752 -99.200 -91.000 HIS 129 0.900 124.355 16.344 12.835 -99.200 -91.000 PHE 136 1.000 106.527 9.237 3.987 -99.200 -91.000 PHE 166 1.000 106.453 12.595 6.357 -99.200 -91.000 HIS 169 0.900 102.324 23.566 0.894 -99.200 -91.000 PHE 170 1.000 97.012 19.655 3.862 -99.200 -91.000 TRP 173 1.040 94.734 24.681 -0.018 -99.200 -91.000 TRP6 173 1.020 92.879 26.065 0.498 -99.200 -91.000 TYR 177 0.840 94.472 25.661 5.826 -99.200 -91.000 TYR 179 0.840 99.199 17.323 8.780 -99.200 -91.000 TRP 180 1.040 107.362 20.470 10.774 -99.200 -91.000 TRP6 180 1.020 109.279 19.832 9.539 -99.200 -91.000 TYR 187 0.840 95.654 12.848 12.090 -99.200 -91.000 HIS 189 0.900 95.058 7.758 4.655 -99.200 -91.000 TRP 193 1.040 93.514 5.565 2.032 -99.200 -91.000 TRP6 193 1.020 91.872 7.045 2.930 -99.200 -91.000 TYR 207 0.840 94.195 20.316 -11.251 -99.200 -91.000 PHE 212 1.000 94.406 16.002 -8.793 -99.200 -91.000 TRP 214 1.040 96.495 11.602 -6.634 -99.200 -91.000 TRP6 214 1.020 98.218 13.067 -5.922 -99.200 -91.000 TYR 217 0.840 99.013 18.109 -8.903 -99.200 -91.000 TRP 229 1.040 108.408 1.060 -0.474 -99.200 -91.000 TRP6 229 1.020 109.890 2.181 0.979 -99.200 -91.000 PHE 231 1.000 102.124 6.916 2.474 -99.200 -91.000 HIS 237 0.900 94.434 6.743 22.711 -99.200 -91.000 PHE 239 1.000 97.117 8.243 27.109 -99.200 -91.000 HIS 267 0.900 95.593 6.291 15.514 -99.200 -91.000 HIS 272 0.900 86.590 18.375 32.811 -99.200 -91.000 PHE 273 1.000 93.298 21.938 30.977 -99.200 -91.000 TRP 276 1.040 89.904 24.819 34.936 -99.200 -91.000 TRP6 276 1.020 90.154 27.033 34.099 -99.200 -91.000 HIS 278 0.900 82.861 18.354 31.530 -99.200 -91.000 TYR 280 0.840 87.198 27.337 30.122 -99.200 -91.000 PHE 282 1.000 92.891 20.715 25.554 -99.200 -91.000 TRP 283 1.040 87.688 15.609 20.696 -99.200 -91.000 TRP6 283 1.020 87.910 13.304 21.203 -99.200 -91.000 HIS 288 0.900 100.301 18.857 21.419 -99.200 -91.000 HIS 292 0.900 104.518 16.620 29.215 -99.200 -91.000 TRP 296 1.040 106.952 15.833 31.917 -99.200 -91.000 TRP6 296 1.020 106.818 18.151 31.413 -99.200 -91.000 HIS 302 0.900 105.699 23.997 34.080 -99.200 -91.000