============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. TRP 6 1.040 -3.837 32.093 0.612 -99.200 -91.000 TRP6 6 1.020 -1.660 31.289 0.177 -99.200 -91.000 TRP 7 1.040 1.422 35.288 -1.192 -99.200 -91.000 TRP6 7 1.020 2.678 33.349 -0.703 -99.200 -91.000 TRP 15 1.040 1.917 23.062 13.991 -99.200 -91.000 TRP6 15 1.020 3.236 25.021 14.055 -99.200 -91.000 TYR 23 0.840 2.241 17.813 15.259 -99.200 -91.000 PHE 27 1.000 8.717 23.172 5.507 -99.200 -91.000 TRP 28 1.040 2.250 27.802 3.050 -99.200 -91.000 TRP6 28 1.020 0.784 26.919 1.421 -99.200 -91.000 TRP 29 1.040 10.584 31.211 -2.033 -99.200 -91.000 TRP6 29 1.020 10.676 31.276 -4.396 -99.200 -91.000 HIS 38 0.900 4.110 37.460 -16.097 -99.200 -91.000 TRP 45 1.040 16.685 22.049 -5.678 -99.200 -91.000 TRP6 45 1.020 15.920 19.953 -6.448 -99.200 -91.000 TYR 47 0.840 20.411 20.746 2.833 -99.200 -91.000 HIS 54 0.900 24.841 14.678 4.241 -99.200 -91.000 HIS 55 0.900 23.647 14.466 8.058 -99.200 -91.000 TRP 71 1.040 7.341 28.439 -6.706 -99.200 -91.000 TRP6 71 1.020 8.215 26.777 -8.136 -99.200 -91.000 TRP 73 1.040 8.230 19.081 -0.468 -99.200 -91.000 TRP6 73 1.020 9.074 18.716 1.710 -99.200 -91.000 TRP 81 1.040 12.644 17.327 13.192 -99.200 -91.000 TRP6 81 1.020 12.223 19.376 12.094 -99.200 -91.000 TYR 85 0.840 12.425 26.214 7.348 -99.200 -91.000 PHE 87 1.000 11.650 27.611 2.142 -99.200 -91.000 PHE 96 1.000 20.416 17.364 -6.092 -99.200 -91.000 PHE 99 1.000 18.230 10.943 -7.301 -99.200 -91.000 TRP 114 1.040 21.651 18.108 -1.240 -99.200 -91.000 TRP6 114 1.020 19.767 19.439 -1.726 -99.200 -91.000 TRP 131 1.040 20.859 30.188 12.963 -99.200 -91.000 TRP6 131 1.020 18.728 29.197 13.144 -99.200 -91.000 HIS 137 0.900 23.013 27.387 4.096 -99.200 -91.000 TRP 152 1.040 19.786 28.078 24.165 -99.200 -91.000 TRP6 152 1.020 21.220 29.477 22.918 -99.200 -91.000 TYR 159 0.840 23.491 39.852 36.847 -99.200 -91.000 TRP 165 1.040 46.401 30.339 22.753 -99.200 -91.000 TRP6 165 1.020 45.308 28.349 22.130 -99.200 -91.000 HIS 166 0.900 49.159 36.344 19.234 -99.200 -91.000 TRP 177 1.040 34.525 35.723 21.505 -99.200 -91.000 TRP6 177 1.020 35.144 34.359 19.685 -99.200 -91.000 PHE 199 1.000 26.680 28.060 15.152 -99.200 -91.000 TRP 200 1.040 28.601 26.772 20.276 -99.200 -91.000 TRP6 200 1.020 26.310 26.339 19.941 -99.200 -91.000 TRP 206 1.040 27.902 36.139 24.657 -99.200 -91.000 TRP6 206 1.020 29.865 34.854 24.898 -99.200 -91.000 HIS 214 0.900 18.007 36.242 37.869 -99.200 -91.000 TYR 223 0.840 29.727 29.309 31.088 -99.200 -91.000 HIS 233 0.900 44.293 26.928 10.327 -99.200 -91.000 PHE 244 1.000 42.213 22.601 20.219 -99.200 -91.000 TRP 245 1.040 41.998 18.591 23.170 -99.200 -91.000 TRP6 245 1.020 40.576 20.089 24.305 -99.200 -91.000 PHE 262 1.000 40.860 28.131 34.985 -99.200 -91.000 PHE 276 1.000 35.950 16.003 11.921 -99.200 -91.000 TYR 283 0.840 42.826 12.871 21.326 -99.200 -91.000 TRP 288 1.040 46.361 15.299 28.198 -99.200 -91.000 TRP6 288 1.020 45.736 15.299 25.926 -99.200 -91.000 PHE 292 1.000 41.150 19.582 29.367 -99.200 -91.000 PHE 302 1.000 32.437 10.055 19.689 -99.200 -91.000 TRP 303 1.040 31.209 10.155 11.442 -99.200 -91.000 TRP6 303 1.020 32.786 11.297 10.105 -99.200 -91.000 TRP 304 1.040 38.811 11.655 12.029 -99.200 -91.000 TRP6 304 1.020 40.656 11.080 13.389 -99.200 -91.000 HIS 306 0.900 39.111 5.948 6.230 -99.200 -91.000 PHE 343 1.000 20.577 6.958 17.543 -99.200 -91.000 TYR 350 0.840 25.583 3.971 26.894 -99.200 -91.000 PHE 361 1.000 24.883 12.143 33.462 -99.200 -91.000 TRP 362 1.040 21.854 7.111 24.368 -99.200 -91.000 TRP6 362 1.020 23.620 7.135 22.802 -99.200 -91.000 HIS 369 0.900 26.570 16.842 12.011 -99.200 -91.000 TRP 374 1.040 24.386 19.659 17.431 -99.200 -91.000 TRP6 374 1.020 25.814 20.434 15.710 -99.200 -91.000 TRP 385 1.040 29.801 22.140 35.779 -99.200 -91.000 TRP6 385 1.020 29.536 23.990 34.356 -99.200 -91.000