============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 75 rings ring int. center anis. iso. TRP 5 1.040 -18.591 47.917 -27.939 -99.200 -91.000 TRP6 5 1.020 -17.797 45.944 -26.927 -99.200 -91.000 TRP 6 1.040 -13.650 44.121 -29.338 -99.200 -91.000 TRP6 6 1.020 -13.931 43.118 -27.220 -99.200 -91.000 HIS 10 0.900 -8.247 50.751 -21.867 -99.200 -91.000 TRP 14 1.040 -15.798 48.456 -10.766 -99.200 -91.000 TRP6 14 1.020 -13.779 47.761 -11.787 -99.200 -91.000 PHE 22 1.000 -19.221 48.437 -6.426 -99.200 -91.000 PHE 26 1.000 -15.043 39.165 -14.727 -99.200 -91.000 TRP 27 1.040 -16.634 44.033 -21.420 -99.200 -91.000 TRP6 27 1.020 -18.786 43.742 -22.347 -99.200 -91.000 TRP 28 1.040 -10.878 36.247 -24.680 -99.200 -91.000 TRP6 28 1.020 -11.466 34.549 -26.216 -99.200 -91.000 TYR 37 0.840 -15.380 32.895 -41.008 -99.200 -91.000 TRP 44 1.040 -15.110 26.672 -19.147 -99.200 -91.000 TRP6 44 1.020 -17.379 26.252 -18.652 -99.200 -91.000 TYR 46 0.840 -9.803 28.691 -11.499 -99.200 -91.000 TRP 65 1.040 -16.532 34.464 -27.007 -99.200 -91.000 TRP6 65 1.020 -17.592 32.380 -26.643 -99.200 -91.000 TRP 67 1.040 -20.196 34.894 -16.028 -99.200 -91.000 TRP6 67 1.020 -18.988 35.140 -14.015 -99.200 -91.000 TRP 75 1.040 -13.627 39.055 -4.579 -99.200 -91.000 TRP6 75 1.020 -12.449 39.132 -6.629 -99.200 -91.000 TYR 79 0.840 -9.909 38.816 -14.098 -99.200 -91.000 PHE 81 1.000 -11.311 36.789 -19.104 -99.200 -91.000 PHE 90 1.000 -15.874 22.605 -15.455 -99.200 -91.000 TRP 104 1.040 -12.616 24.151 -12.199 -99.200 -91.000 TRP6 104 1.020 -13.062 25.844 -13.788 -99.200 -91.000 TRP 121 1.040 0.262 37.925 -11.058 -99.200 -91.000 TRP6 121 1.020 -1.620 39.298 -10.649 -99.200 -91.000 HIS 125 0.900 -3.440 29.499 -14.284 -99.200 -91.000 TRP 141 1.040 1.537 45.921 -2.704 -99.200 -91.000 TRP6 141 1.020 2.841 45.155 -4.515 -99.200 -91.000 TRP 156 1.040 24.230 31.701 -2.737 -99.200 -91.000 TRP6 156 1.020 22.301 30.875 -1.649 -99.200 -91.000 TRP 168 1.040 16.331 40.386 -8.456 -99.200 -91.000 TRP6 168 1.020 15.549 38.167 -8.702 -99.200 -91.000 PHE 170 1.000 14.756 48.423 -3.251 -99.200 -91.000 PHE 185 1.000 4.334 36.699 -7.641 -99.200 -91.000 TRP 186 1.040 6.910 38.191 -3.215 -99.200 -91.000 TRP6 186 1.020 4.780 39.212 -3.439 -99.200 -91.000 TRP 193 1.040 12.408 46.238 -7.653 -99.200 -91.000 TRP6 193 1.020 13.464 44.622 -6.282 -99.200 -91.000 HIS 201 0.900 9.350 60.219 1.099 -99.200 -91.000 TYR 210 0.840 13.117 45.526 2.310 -99.200 -91.000 HIS 220 0.900 16.528 23.198 -8.611 -99.200 -91.000 HIS 223 0.900 13.437 17.830 -4.447 -99.200 -91.000 PHE 231 1.000 16.581 28.036 0.712 -99.200 -91.000 TRP 232 1.040 15.580 27.936 5.768 -99.200 -91.000 TRP6 232 1.020 15.445 30.253 5.293 -99.200 -91.000 PHE 249 1.000 22.744 41.337 6.728 -99.200 -91.000 PHE 263 1.000 5.540 23.414 -0.827 -99.200 -91.000 TYR 270 0.840 13.306 23.633 8.907 -99.200 -91.000 HIS 274 0.900 14.729 23.182 13.072 -99.200 -91.000 TRP 275 1.040 19.774 27.402 11.912 -99.200 -91.000 TRP6 275 1.020 18.357 26.280 10.388 -99.200 -91.000 PHE 279 1.000 17.305 33.455 9.168 -99.200 -91.000 TYR 289 0.840 2.797 26.675 8.865 -99.200 -91.000 TRP 290 1.040 -0.406 21.482 2.905 -99.200 -91.000 TRP6 290 1.020 0.912 20.201 1.410 -99.200 -91.000 TRP 291 1.040 6.226 19.330 2.697 -99.200 -91.000 TRP6 291 1.020 7.985 18.332 3.907 -99.200 -91.000 HIS 293 0.900 1.881 13.751 6.826 -99.200 -91.000 TYR 337 0.840 -3.643 31.768 17.433 -99.200 -91.000 HIS 341 0.900 -1.941 28.524 25.441 -99.200 -91.000 PHE 348 1.000 2.378 41.492 15.478 -99.200 -91.000 TRP 349 1.040 -5.384 34.282 13.354 -99.200 -91.000 TRP6 349 1.020 -4.806 32.178 12.441 -99.200 -91.000 HIS 356 0.900 -2.312 29.087 -1.978 -99.200 -91.000 TRP 361 1.040 -0.718 34.846 -0.273 -99.200 -91.000 TRP6 361 1.020 0.196 33.244 -1.761 -99.200 -91.000 TRP 373 1.040 11.794 45.186 10.536 -99.200 -91.000 TRP6 373 1.020 11.906 45.316 8.187 -99.200 -91.000 PHE 377 1.000 9.192 52.933 12.242 -99.200 -91.000 HIS 378 0.900 6.433 52.574 21.042 -99.200 -91.000