============================================================================= 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 2 1.040 59.411 33.296 -25.990 -99.200 -91.000 TRP6 2 1.020 59.180 30.966 -25.770 -99.200 -91.000 TYR 23 0.840 53.357 26.367 -14.952 -99.200 -91.000 TYR 29 0.840 56.084 38.678 -14.977 -99.200 -91.000 PHE 37 1.000 48.874 39.315 -15.117 -99.200 -91.000 TRP 41 1.040 37.144 43.568 -18.400 -99.200 -91.000 TRP6 41 1.020 36.612 45.775 -17.720 -99.200 -91.000 HIS 46 0.900 32.040 44.012 -1.992 -99.200 -91.000 HIS 49 0.900 37.744 45.975 -0.091 -99.200 -91.000 TYR 56 0.840 43.087 57.002 -0.282 -99.200 -91.000 TYR 60 0.840 50.817 46.881 -6.514 -99.200 -91.000 PHE 79 1.000 43.333 58.447 -10.146 -99.200 -91.000 HIS 85 0.900 58.181 67.305 -12.020 -99.200 -91.000 PHE 101 1.000 43.663 60.541 -4.211 -99.200 -91.000 TYR 105 0.840 61.442 64.567 -6.283 -99.200 -91.000 HIS 106 0.900 59.693 67.823 -8.052 -99.200 -91.000 TRP 108 1.040 53.647 69.053 -10.501 -99.200 -91.000 TRP6 108 1.020 53.591 68.290 -12.748 -99.200 -91.000 TYR 110 0.840 48.379 64.306 -9.968 -99.200 -91.000 PHE 121 1.000 57.211 78.400 -6.412 -99.200 -91.000 PHE 126 1.000 55.486 74.102 -14.276 -99.200 -91.000 PHE 136 1.000 52.331 72.195 -16.919 -99.200 -91.000 TRP 141 1.040 51.702 67.513 -18.915 -99.200 -91.000 TRP6 141 1.020 53.294 66.033 -19.844 -99.200 -91.000 TYR 151 0.840 28.434 39.738 -12.156 -99.200 -91.000 PHE 156 1.000 36.069 41.435 -11.773 -99.200 -91.000 TRP 159 1.040 46.242 49.038 -17.239 -99.200 -91.000 TRP6 159 1.020 46.129 51.032 -15.960 -99.200 -91.000 TYR 169 0.840 37.857 39.184 -19.198 -99.200 -91.000 TYR 176 0.840 28.888 27.365 -13.395 -99.200 -91.000 TRP 197 1.040 50.136 34.584 1.804 -99.200 -91.000 TRP6 197 1.020 47.787 34.836 1.796 -99.200 -91.000 TRP 203 1.040 50.585 34.803 -13.647 -99.200 -91.000 TRP6 203 1.020 48.594 34.316 -14.773 -99.200 -91.000 PHE 205 1.000 53.207 26.350 -10.992 -99.200 -91.000 PHE 210 1.000 41.992 29.250 -4.655 -99.200 -91.000 TYR 215 0.840 44.124 14.181 -9.109 -99.200 -91.000 HIS 216 0.900 44.056 21.294 -4.162 -99.200 -91.000 HIS 222 0.900 44.260 21.663 1.209 -99.200 -91.000 PHE 248 1.000 31.570 27.344 -16.430 -99.200 -91.000 TRP 252 1.040 36.638 34.416 -25.486 -99.200 -91.000 TRP6 252 1.020 37.209 36.166 -23.968 -99.200 -91.000 HIS 255 0.900 36.415 33.862 -17.183 -99.200 -91.000 TRP 259 1.040 29.504 21.557 -8.584 -99.200 -91.000 TRP6 259 1.020 30.064 22.591 -10.660 -99.200 -91.000 PHE 260 1.000 34.318 16.920 -3.789 -99.200 -91.000 TYR 278 0.840 23.591 32.350 5.927 -99.200 -91.000 TRP 279 1.040 26.514 27.070 0.716 -99.200 -91.000 TRP6 279 1.020 27.230 29.190 0.008 -99.200 -91.000 PHE 301 1.000 26.540 20.675 -0.092 -99.200 -91.000 HIS 304 0.900 37.646 24.297 -8.130 -99.200 -91.000 PHE 308 1.000 43.290 34.073 -18.326 -99.200 -91.000 PHE 313 1.000 34.823 33.685 -7.234 -99.200 -91.000 TRP 323 1.040 45.446 33.909 -7.522 -99.200 -91.000 TRP6 323 1.020 45.823 32.888 -5.403 -99.200 -91.000 HIS 324 0.900 47.536 42.434 -6.407 -99.200 -91.000 TRP 334 1.040 47.820 42.453 -2.246 -99.200 -91.000 TRP6 334 1.020 47.390 44.782 -2.354 -99.200 -91.000 PHE 336 1.000 38.234 41.210 -0.998 -99.200 -91.000 PHE 351 1.000 30.030 32.772 5.680 -99.200 -91.000 PHE 359 1.000 40.821 27.423 2.039 -99.200 -91.000 PHE 365 1.000 41.206 22.966 5.006 -99.200 -91.000 TRP 373 1.040 50.270 26.455 -5.512 -99.200 -91.000 TRP6 373 1.020 48.977 28.203 -4.595 -99.200 -91.000 HIS 383 0.900 69.233 23.604 -20.007 -99.200 -91.000 TYR 406 0.840 25.785 21.517 -11.845 -99.200 -91.000 TYR 412 0.840 34.915 12.518 -11.253 -99.200 -91.000 TYR 414 0.840 38.312 14.201 -7.222 -99.200 -91.000 TYR 423 0.840 47.749 26.158 -17.628 -99.200 -91.000 HIS 424 0.900 42.481 27.178 -26.800 -99.200 -91.000 HIS 425 0.900 41.190 33.817 -22.602 -99.200 -91.000 TRP 426 1.040 49.431 32.290 -20.341 -99.200 -91.000 TRP6 426 1.020 51.038 31.265 -21.750 -99.200 -91.000 TRP 435 1.040 41.005 43.084 -26.934 -99.200 -91.000 TRP6 435 1.020 40.414 41.269 -25.573 -99.200 -91.000