============================================================================= 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 2 1.040 75.710 7.091 0.785 -99.200 -91.000 TRP6 2 1.020 77.160 6.129 2.410 -99.200 -91.000 TRP 4 1.040 80.398 3.780 5.265 -99.200 -91.000 TRP6 4 1.020 80.584 5.881 6.319 -99.200 -91.000 TYR 7 0.840 79.232 10.941 3.015 -99.200 -91.000 PHE 21 1.000 84.176 2.322 16.194 -99.200 -91.000 HIS 29 0.900 84.161 -12.723 13.308 -99.200 -91.000 PHE 34 1.000 69.173 -13.758 20.508 -99.200 -91.000 HIS 47 0.900 61.497 1.564 35.648 -99.200 -91.000 TYR 51 0.840 67.848 -8.977 35.676 -99.200 -91.000 PHE 52 1.000 59.847 -5.974 33.493 -99.200 -91.000 TYR 62 0.840 75.914 -9.450 16.146 -99.200 -91.000 HIS 67 0.900 55.418 -7.404 23.015 -99.200 -91.000 PHE 68 1.000 59.798 -4.478 28.523 -99.200 -91.000 TYR 71 0.840 53.778 -5.466 31.259 -99.200 -91.000 HIS 75 0.900 55.468 0.234 27.588 -99.200 -91.000 PHE 77 1.000 64.243 -3.862 25.442 -99.200 -91.000 TRP 78 1.040 64.784 -1.579 17.405 -99.200 -91.000 TRP6 78 1.020 64.958 -3.242 15.705 -99.200 -91.000 HIS 87 0.900 71.453 -12.036 31.559 -99.200 -91.000 TRP 91 1.040 71.219 -15.149 33.965 -99.200 -91.000 TRP6 91 1.020 70.430 -13.096 34.852 -99.200 -91.000 PHE 92 1.000 63.337 -16.782 37.052 -99.200 -91.000 HIS 97 0.900 70.544 -11.691 38.758 -99.200 -91.000 TYR 105 0.840 51.674 -16.363 33.759 -99.200 -91.000 PHE 106 1.000 57.368 -17.307 33.591 -99.200 -91.000 TRP 108 1.040 61.638 -19.081 31.879 -99.200 -91.000 TRP6 108 1.020 61.052 -18.024 29.825 -99.200 -91.000 TYR 111 0.840 54.851 -17.166 29.177 -99.200 -91.000 HIS 123 0.900 73.690 -21.871 20.177 -99.200 -91.000 PHE 125 1.000 70.204 -15.525 25.483 -99.200 -91.000 HIS 130 0.900 77.334 -20.286 32.879 -99.200 -91.000 PHE 137 1.000 84.033 -2.185 41.576 -99.200 -91.000 PHE 167 1.000 80.865 -2.293 39.091 -99.200 -91.000 HIS 170 0.900 69.392 1.884 44.046 -99.200 -91.000 PHE 171 1.000 73.561 7.336 41.346 -99.200 -91.000 TRP 174 1.040 68.190 9.396 44.922 -99.200 -91.000 TRP6 174 1.020 66.932 11.272 44.250 -99.200 -91.000 TYR 178 0.840 67.254 9.487 38.922 -99.200 -91.000 TYR 180 0.840 75.999 4.860 36.322 -99.200 -91.000 TRP 181 1.040 73.059 -3.268 34.329 -99.200 -91.000 TRP6 181 1.020 73.640 -5.132 35.658 -99.200 -91.000 TYR 188 0.840 80.680 8.323 33.073 -99.200 -91.000 HIS 190 0.900 85.234 9.344 40.735 -99.200 -91.000 TRP 194 1.040 87.482 10.866 43.282 -99.200 -91.000 TRP6 194 1.020 85.991 12.447 42.337 -99.200 -91.000 TYR 208 0.840 72.177 10.399 56.045 -99.200 -91.000 PHE 214 1.000 76.665 10.032 53.740 -99.200 -91.000 TRP 216 1.040 81.193 8.177 51.816 -99.200 -91.000 TRP6 216 1.020 79.737 6.458 51.049 -99.200 -91.000 TYR 219 0.840 74.515 5.391 54.130 -99.200 -91.000 TRP 231 1.040 92.011 -4.045 46.542 -99.200 -91.000 TRP6 231 1.020 90.969 -5.652 45.147 -99.200 -91.000 PHE 233 1.000 86.203 2.268 42.872 -99.200 -91.000 HIS 239 0.900 87.321 9.382 22.667 -99.200 -91.000 PHE 241 1.000 85.853 6.495 18.300 -99.200 -91.000 HIS 269 0.900 87.411 8.473 30.155 -99.200 -91.000 HIS 274 0.900 76.077 16.916 12.135 -99.200 -91.000 PHE 275 1.000 72.378 10.313 13.930 -99.200 -91.000 TRP 278 1.040 69.601 13.728 10.108 -99.200 -91.000 TRP6 278 1.020 67.397 13.427 10.899 -99.200 -91.000 HIS 280 0.900 76.012 20.747 13.471 -99.200 -91.000 TYR 282 0.840 66.880 16.314 14.726 -99.200 -91.000 PHE 284 1.000 73.438 10.693 19.496 -99.200 -91.000 TRP 285 1.040 78.373 16.073 24.273 -99.200 -91.000 TRP6 285 1.020 80.679 15.858 23.802 -99.200 -91.000 HIS 290 0.900 75.005 3.588 23.909 -99.200 -91.000 HIS 294 0.900 77.430 -0.893 16.161 -99.200 -91.000 TRP 298 1.040 78.334 -3.349 13.522 -99.200 -91.000 TRP6 298 1.020 76.006 -3.149 13.948 -99.200 -91.000 HIS 304 0.900 70.195 -1.955 11.117 -99.200 -91.000