============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. PHE 3 1.000 -31.524 -81.484 -8.751 -99.200 -91.000 TYR 18 0.840 -17.281 -93.542 -2.812 -99.200 -91.000 TYR 19 0.840 -11.606 -86.777 -2.753 -99.200 -91.000 PHE 42 1.000 -17.152 -78.179 6.932 -99.200 -91.000 HIS 49 0.900 -1.485 -85.937 10.723 -99.200 -91.000 PHE 51 1.000 -0.069 -90.464 7.909 -99.200 -91.000 HIS 53 0.900 1.792 -83.186 1.523 -99.200 -91.000 TYR 55 0.840 -2.038 -76.192 7.136 -99.200 -91.000 TYR 56 0.840 -10.722 -72.635 8.235 -99.200 -91.000 TYR 64 0.840 -11.488 -68.116 12.839 -99.200 -91.000 TYR 72 0.840 -11.054 -86.177 23.612 -99.200 -91.000 TYR 75 0.840 -11.969 -91.753 15.971 -99.200 -91.000 TRP 80 1.040 -12.316 -85.398 14.887 -99.200 -91.000 TRP6 80 1.020 -13.055 -83.222 15.420 -99.200 -91.000 HIS 93 0.900 -17.325 -78.605 -9.688 -99.200 -91.000 PHE 112 1.000 -10.339 -87.500 11.526 -99.200 -91.000 PHE 113 1.000 -6.755 -84.988 9.158 -99.200 -91.000 TRP 119 1.040 -10.607 -88.571 3.373 -99.200 -91.000 TRP6 119 1.020 -10.397 -88.404 5.717 -99.200 -91.000 TYR 127 0.840 -31.420 -86.346 11.189 -99.200 -91.000 PHE 140 1.000 -22.413 -77.255 4.746 -99.200 -91.000 PHE 141 1.000 -28.531 -81.167 3.559 -99.200 -91.000 HIS 149 0.900 -36.154 -69.423 -0.786 -99.200 -91.000 PHE 154 1.000 -27.615 -86.197 2.702 -99.200 -91.000 HIS 172 0.900 -36.128 -91.406 -12.777 -99.200 -91.000 TYR 175 0.840 -33.779 -93.195 -9.630 -99.200 -91.000 TRP 180 1.040 -39.610-100.039 -4.123 -99.200 -91.000 TRP6 180 1.020 -41.744-100.781 -3.418 -99.200 -91.000 TYR 181 0.840 -38.520 -92.313 -0.836 -99.200 -91.000 TRP 188 1.040 -29.977 -92.322 16.865 -99.200 -91.000 TRP6 188 1.020 -28.477 -93.421 18.303 -99.200 -91.000 TYR 189 0.840 -25.031 -92.947 14.981 -99.200 -91.000 TYR 190 0.840 -29.059 -89.324 7.660 -99.200 -91.000 TYR 211 0.840 -32.300-110.338 10.834 -99.200 -91.000 TYR 213 0.840 -28.008-106.670 21.036 -99.200 -91.000 PHE 232 1.000 -18.870-111.751 10.549 -99.200 -91.000 PHE 248 1.000 -13.167-118.687 -1.103 -99.200 -91.000 PHE 252 1.000 -12.259-114.121 1.287 -99.200 -91.000 TRP 253 1.040 -14.663-117.578 4.881 -99.200 -91.000 TRP6 253 1.020 -16.317-116.894 3.341 -99.200 -91.000 TRP 261 1.040 -10.650-116.775 -8.109 -99.200 -91.000 TRP6 261 1.020 -11.633-115.459 -6.416 -99.200 -91.000 TRP 268 1.040 -17.358-111.109 -10.589 -99.200 -91.000 TRP6 268 1.020 -16.510-109.850 -8.781 -99.200 -91.000 PHE 271 1.000 -17.143-115.639 -3.469 -99.200 -91.000 TYR 277 0.840 -36.952-109.596 2.076 -99.200 -91.000 PHE 287 1.000 -37.355-100.624 0.833 -99.200 -91.000 TYR 296 0.840 -20.780-110.631 -0.858 -99.200 -91.000 TYR 305 0.840 -11.812-109.279 -6.611 -99.200 -91.000 PHE 307 1.000 -16.836-111.731 3.843 -99.200 -91.000 PHE 326 1.000 -28.929-101.309 -3.257 -99.200 -91.000 TYR 327 0.840 -29.981 -90.935 -6.606 -99.200 -91.000 PHE 330 1.000 -28.564 -90.773 3.355 -99.200 -91.000 PHE 339 1.000 -31.545 -98.012 0.957 -99.200 -91.000 HIS 345 0.900 -25.922-102.052 -10.197 -99.200 -91.000 HIS 347 0.900 -24.566-104.448 -13.561 -99.200 -91.000 PHE 350 1.000 -24.283-114.509 -17.990 -99.200 -91.000 PHE 359 1.000 -40.733-108.709 -1.246 -99.200 -91.000 TYR 369 0.840 -31.570-103.809 22.244 -99.200 -91.000