============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 67 rings ring int. center anis. iso. PHE 3 1.000 15.925 27.322 31.547 -99.200 -91.000 PHE 6 1.000 29.940 27.912 31.519 -99.200 -91.000 PHE 17 1.000 29.650 19.223 41.952 -99.200 -91.000 TYR 43 0.840 13.591 26.232 84.224 -99.200 -91.000 PHE 52 1.000 16.276 29.363 79.523 -99.200 -91.000 TRP 58 1.040 13.249 20.432 66.490 -99.200 -91.000 TRP6 58 1.020 15.570 20.585 66.038 -99.200 -91.000 TRP 66 1.040 19.937 13.098 59.816 -99.200 -91.000 TRP6 66 1.020 21.379 14.561 60.995 -99.200 -91.000 PHE 70 1.000 18.365 12.924 55.242 -99.200 -91.000 TRP 72 1.040 22.627 12.699 49.867 -99.200 -91.000 TRP6 72 1.020 22.823 14.914 50.687 -99.200 -91.000 PHE 75 1.000 19.031 18.435 49.884 -99.200 -91.000 PHE 82 1.000 16.534 24.273 39.257 -99.200 -91.000 PHE 85 1.000 27.507 24.642 34.251 -99.200 -91.000 HIS 95 0.900 27.960 23.975 43.637 -99.200 -91.000 PHE 96 1.000 29.261 28.337 37.936 -99.200 -91.000 PHE 100 1.000 25.129 30.176 32.927 -99.200 -91.000 HIS 113 0.900 25.900 30.396 50.391 -99.200 -91.000 TRP 115 1.040 27.075 29.102 59.331 -99.200 -91.000 TRP6 115 1.020 25.719 29.141 61.279 -99.200 -91.000 PHE 119 1.000 24.029 24.217 45.856 -99.200 -91.000 PHE 122 1.000 19.639 32.937 46.708 -99.200 -91.000 TYR 123 0.840 19.020 24.035 43.434 -99.200 -91.000 PHE 129 1.000 13.476 34.034 37.515 -99.200 -91.000 TYR 133 0.840 10.420 34.343 32.262 -99.200 -91.000 PHE 140 1.000 15.528 39.044 35.309 -99.200 -91.000 HIS 141 0.900 22.783 35.011 30.770 -99.200 -91.000 TYR 150 0.840 29.151 29.372 53.417 -99.200 -91.000 PHE 152 1.000 28.031 19.649 46.918 -99.200 -91.000 PHE 162 1.000 39.098 33.858 50.757 -99.200 -91.000 PHE 180 1.000 27.126 36.644 33.041 -99.200 -91.000 TYR 184 0.840 28.843 41.530 38.796 -99.200 -91.000 PHE 194 1.000 27.464 41.960 57.087 -99.200 -91.000 PHE 203 1.000 35.149 43.922 43.837 -99.200 -91.000 HIS 210 0.900 16.371 42.920 46.369 -99.200 -91.000 PHE 242 1.000 20.574 38.240 65.716 -99.200 -91.000 TYR 249 0.840 24.710 33.014 65.572 -99.200 -91.000 HIS 253 0.900 29.369 30.555 63.978 -99.200 -91.000 HIS 262 0.900 39.240 20.829 65.395 -99.200 -91.000 TRP 274 1.040 26.420 26.424 66.245 -99.200 -91.000 TRP6 274 1.020 27.206 27.064 68.384 -99.200 -91.000 TYR 279 0.840 18.437 26.117 58.108 -99.200 -91.000 TRP 282 1.040 18.295 33.046 63.220 -99.200 -91.000 TRP6 282 1.020 20.395 32.885 62.141 -99.200 -91.000 TYR 299 0.840 26.193 24.547 56.213 -99.200 -91.000 TRP 300 1.040 28.152 14.393 58.675 -99.200 -91.000 TRP6 300 1.020 29.221 14.688 60.764 -99.200 -91.000 PHE 305 1.000 30.295 25.679 62.459 -99.200 -91.000 HIS 310 0.900 35.810 32.328 55.176 -99.200 -91.000 TYR 312 0.840 29.312 33.903 61.378 -99.200 -91.000 TYR 324 0.840 25.459 56.566 49.961 -99.200 -91.000 HIS 326 0.900 28.648 56.956 46.516 -99.200 -91.000 PHE 329 1.000 20.854 49.680 49.311 -99.200 -91.000 PHE 331 1.000 16.585 45.985 53.123 -99.200 -91.000 PHE 333 1.000 11.042 45.327 57.444 -99.200 -91.000 PHE 334 1.000 10.949 39.210 52.230 -99.200 -91.000 TRP 345 1.040 17.600 54.528 61.497 -99.200 -91.000 TRP6 345 1.020 18.147 53.156 63.348 -99.200 -91.000 PHE 354 1.000 12.416 47.305 44.073 -99.200 -91.000 PHE 355 1.000 11.684 49.575 52.404 -99.200 -91.000 HIS 358 0.900 7.497 41.585 50.339 -99.200 -91.000 HIS 363 0.900 18.733 35.171 57.981 -99.200 -91.000 PHE 364 1.000 17.482 30.507 57.071 -99.200 -91.000 PHE 380 1.000 17.564 46.771 42.263 -99.200 -91.000 TRP 385 1.040 20.303 45.660 32.449 -99.200 -91.000 TRP6 385 1.020 22.442 45.091 33.279 -99.200 -91.000