============================================================================= 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 26.319 -2.430 12.869 -99.200 -91.000 TYR 7 0.840 32.655 -5.782 14.755 -99.200 -91.000 HIS 16 0.900 41.632 -29.785 18.452 -99.200 -91.000 TRP 23 1.040 48.762 -39.204 2.554 -99.200 -91.000 TRP6 23 1.020 47.472 -39.514 0.595 -99.200 -91.000 PHE 33 1.000 48.783 -19.675 18.522 -99.200 -91.000 TYR 34 0.840 41.286 -21.880 19.773 -99.200 -91.000 TYR 36 0.840 38.232 -10.656 21.769 -99.200 -91.000 TRP 37 1.040 42.282 -7.826 20.082 -99.200 -91.000 TRP6 37 1.020 40.669 -6.109 19.857 -99.200 -91.000 TYR 50 0.840 50.703 -33.318 6.187 -99.200 -91.000 PHE 59 1.000 59.092 -24.426 5.319 -99.200 -91.000 PHE 61 1.000 65.033 -30.345 -2.458 -99.200 -91.000 PHE 71 1.000 76.509 -17.958 3.797 -99.200 -91.000 HIS 78 0.900 85.454 -6.957 2.648 -99.200 -91.000 PHE 79 1.000 81.371 -12.230 3.033 -99.200 -91.000 PHE 84 1.000 72.673 -8.999 4.447 -99.200 -91.000 PHE 85 1.000 68.321 -3.405 9.395 -99.200 -91.000 PHE 88 1.000 67.357 -7.983 2.425 -99.200 -91.000 PHE 89 1.000 63.646 -3.069 0.630 -99.200 -91.000 TRP 90 1.040 69.615 0.458 -3.595 -99.200 -91.000 TRP6 90 1.020 68.365 1.108 -1.695 -99.200 -91.000 TYR 94 0.840 72.695 -8.252 -9.783 -99.200 -91.000 TYR 100 0.840 80.106 -16.548 -19.118 -99.200 -91.000 HIS 108 0.900 84.033 -15.081 -11.932 -99.200 -91.000 TRP 112 1.040 78.346 -18.806 -5.794 -99.200 -91.000 TRP6 112 1.020 78.131 -20.763 -4.485 -99.200 -91.000 TRP 113 1.040 70.187 -16.112 -11.370 -99.200 -91.000 TRP6 113 1.020 69.679 -17.395 -13.291 -99.200 -91.000 PHE 119 1.000 70.148 -26.808 -3.994 -99.200 -91.000 TRP 127 1.040 53.970 -25.073 -0.673 -99.200 -91.000 TRP6 127 1.020 54.416 -25.346 1.634 -99.200 -91.000 TRP 128 1.040 51.911 -28.821 -8.244 -99.200 -91.000 TRP6 128 1.020 51.645 -31.133 -8.671 -99.200 -91.000 TYR 132 0.840 47.960 -34.319 -7.248 -99.200 -91.000 HIS 143 0.900 38.679 -28.543 -8.871 -99.200 -91.000 TRP 146 1.040 45.217 -30.113 -11.925 -99.200 -91.000 TRP6 146 1.020 47.339 -31.055 -12.403 -99.200 -91.000 PHE 148 1.000 52.262 -23.868 -5.971 -99.200 -91.000 PHE 153 1.000 55.081 -23.490 -18.599 -99.200 -91.000 PHE 154 1.000 55.371 -15.125 -15.266 -99.200 -91.000 HIS 162 0.900 63.505 -15.143 -22.959 -99.200 -91.000 TRP 169 1.040 72.133 -20.917 -18.485 -99.200 -91.000 TRP6 169 1.020 70.058 -21.666 -17.631 -99.200 -91.000 PHE 175 1.000 67.172 -16.408 -7.423 -99.200 -91.000 TRP 178 1.040 65.530 -1.127 -4.284 -99.200 -91.000 TRP6 178 1.020 63.198 -0.735 -4.392 -99.200 -91.000 HIS 180 0.900 61.599 -8.811 -7.689 -99.200 -91.000 TRP 183 1.040 64.581 -10.043 -15.945 -99.200 -91.000 TRP6 183 1.020 62.281 -10.573 -16.109 -99.200 -91.000 PHE 187 1.000 62.372 -10.674 -20.826 -99.200 -91.000 TYR 191 0.840 63.399 -9.882 -25.487 -99.200 -91.000 PHE 194 1.000 57.567 -8.184 -22.144 -99.200 -91.000 TYR 195 0.840 53.198 -0.042 -20.563 -99.200 -91.000 TYR 196 0.840 52.839 -0.305 -28.376 -99.200 -91.000 TRP 199 1.040 49.809 -14.106 -25.861 -99.200 -91.000 TRP6 199 1.020 50.426 -13.416 -28.041 -99.200 -91.000 HIS 200 0.900 52.837 -6.168 -19.972 -99.200 -91.000 PHE 202 1.000 44.887 -11.953 -25.145 -99.200 -91.000 PHE 206 1.000 42.204 -13.776 -19.028 -99.200 -91.000 TYR 208 0.840 44.705 -3.555 -14.622 -99.200 -91.000 PHE 214 1.000 38.731 -13.136 -3.537 -99.200 -91.000 HIS 217 0.900 32.278 -15.136 -4.899 -99.200 -91.000 PHE 227 1.000 19.030 -12.649 2.504 -99.200 -91.000 PHE 249 1.000 24.144 -6.382 -7.563 -99.200 -91.000 TRP 250 1.040 26.570 -9.999 -9.476 -99.200 -91.000 TRP6 250 1.020 27.867 -8.090 -9.994 -99.200 -91.000 TRP 252 1.040 16.661 -8.653 -12.004 -99.200 -91.000 TRP6 252 1.020 15.565 -8.472 -9.911 -99.200 -91.000 PHE 256 1.000 27.026 -11.575 -18.255 -99.200 -91.000 HIS 264 0.900 32.923 -19.887 -5.442 -99.200 -91.000 TRP 266 1.040 32.252 -17.063 -15.019 -99.200 -91.000 TRP6 266 1.020 32.654 -15.850 -17.013 -99.200 -91.000 TRP 268 1.040 41.017 -23.064 -10.799 -99.200 -91.000 TRP6 268 1.020 41.444 -23.811 -13.003 -99.200 -91.000 PHE 269 1.000 39.360 -18.972 -18.443 -99.200 -91.000 PHE 270 1.000 38.238 -13.268 -15.925 -99.200 -91.000 PHE 288 1.000 58.876 -19.019 -32.504 -99.200 -91.000 TRP 292 1.040 56.667 -8.442 -27.506 -99.200 -91.000 TRP6 292 1.020 55.235 -9.950 -28.639 -99.200 -91.000 TYR 293 0.840 56.495 1.390 -31.850 -99.200 -91.000 TRP 295 1.040 54.141 -9.192 -33.893 -99.200 -91.000 TRP6 295 1.020 52.030 -9.108 -32.822 -99.200 -91.000 HIS 299 0.900 51.352 -8.565 -37.690 -99.200 -91.000 TYR 305 0.840 50.345 8.930 -29.834 -99.200 -91.000 TYR 308 0.840 54.106 20.532 -27.429 -99.200 -91.000