============================================================================= 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 4 1.000 99.166 31.446 85.789 -99.200 -91.000 TRP 5 1.040 106.509 31.296 82.759 -99.200 -91.000 TRP6 5 1.020 108.327 29.857 82.269 -99.200 -91.000 PHE 18 1.000 97.451 36.530 92.981 -99.200 -91.000 TYR 52 0.840 71.445 25.540 79.539 -99.200 -91.000 PHE 60 1.000 86.718 27.624 88.973 -99.200 -91.000 PHE 65 1.000 84.695 41.587 94.997 -99.200 -91.000 PHE 66 1.000 89.153 31.867 96.712 -99.200 -91.000 HIS 67 0.900 93.055 35.920 90.007 -99.200 -91.000 TRP 68 1.040 92.631 42.382 94.602 -99.200 -91.000 TRP6 68 1.020 92.531 42.745 96.946 -99.200 -91.000 PHE 70 1.000 92.712 33.774 99.978 -99.200 -91.000 TYR 78 0.840 84.137 27.419 101.476 -99.200 -91.000 PHE 91 1.000 89.780 26.584 105.717 -99.200 -91.000 HIS 99 0.900 87.297 7.978 89.987 -99.200 -91.000 TRP 102 1.040 87.221 10.759 84.914 -99.200 -91.000 TRP6 102 1.020 86.429 8.613 84.250 -99.200 -91.000 HIS 107 0.900 99.412 18.016 92.864 -99.200 -91.000 HIS 111 0.900 101.164 20.797 94.469 -99.200 -91.000 PHE 112 1.000 96.329 22.052 96.202 -99.200 -91.000 TYR 116 0.840 97.297 28.534 94.640 -99.200 -91.000 TYR 123 0.840 92.574 17.455 103.251 -99.200 -91.000 PHE 158 1.000 81.843 28.071 107.579 -99.200 -91.000 PHE 164 1.000 82.077 29.883 113.233 -99.200 -91.000 HIS 172 0.900 80.610 45.336 97.570 -99.200 -91.000 PHE 181 1.000 92.934 54.037 95.017 -99.200 -91.000 TYR 192 0.840 101.874 38.440 79.158 -99.200 -91.000 HIS 201 0.900 92.654 44.734 69.011 -99.200 -91.000 TYR 215 0.840 82.734 32.732 61.228 -99.200 -91.000 PHE 221 1.000 92.340 39.848 70.443 -99.200 -91.000 HIS 223 0.900 96.210 29.950 66.882 -99.200 -91.000 TYR 224 0.840 99.954 37.256 68.805 -99.200 -91.000 TYR 226 0.840 94.811 28.473 75.270 -99.200 -91.000 HIS 233 0.900 89.030 31.412 80.961 -99.200 -91.000 TYR 236 0.840 86.351 42.766 75.737 -99.200 -91.000 HIS 250 0.900 75.566 46.182 75.102 -99.200 -91.000 TYR 251 0.840 77.813 42.504 65.257 -99.200 -91.000 HIS 253 0.900 73.992 40.073 71.087 -99.200 -91.000 PHE 270 1.000 87.423 43.470 63.254 -99.200 -91.000 TYR 276 0.840 99.508 35.214 81.849 -99.200 -91.000 TYR 277 0.840 97.304 33.696 88.279 -99.200 -91.000 PHE 279 1.000 95.797 40.403 87.596 -99.200 -91.000 PHE 287 1.000 90.509 47.134 61.232 -99.200 -91.000 PHE 293 1.000 91.255 55.303 58.170 -99.200 -91.000 TYR 301 0.840 90.914 56.366 63.282 -99.200 -91.000 TRP 320 1.040 83.778 64.856 88.827 -99.200 -91.000 TRP6 320 1.020 81.833 66.036 88.173 -99.200 -91.000 TRP 321 1.040 86.080 58.779 83.508 -99.200 -91.000 TRP6 321 1.020 88.054 59.062 82.212 -99.200 -91.000 HIS 325 0.900 80.700 61.010 78.477 -99.200 -91.000 HIS 332 0.900 83.578 62.428 70.279 -99.200 -91.000 HIS 338 0.900 86.212 72.263 62.942 -99.200 -91.000 HIS 353 0.900 72.101 67.656 78.219 -99.200 -91.000 PHE 358 1.000 76.238 63.029 65.990 -99.200 -91.000 HIS 361 0.900 80.572 54.451 74.179 -99.200 -91.000 HIS 365 0.900 85.600 49.937 81.140 -99.200 -91.000 PHE 366 1.000 87.681 53.327 88.748 -99.200 -91.000 HIS 372 0.900 82.384 47.147 81.298 -99.200 -91.000 TYR 377 0.840 78.689 55.624 89.234 -99.200 -91.000 HIS 397 0.900 86.791 64.891 91.666 -99.200 -91.000 TYR 411 0.840 79.803 54.360 68.713 -99.200 -91.000 PHE 412 1.000 77.784 59.275 61.675 -99.200 -91.000 HIS 415 0.900 65.798 54.727 69.775 -99.200 -91.000 PHE 429 1.000 71.982 73.064 68.053 -99.200 -91.000 PHE 430 1.000 71.435 66.421 64.122 -99.200 -91.000 PHE 438 1.000 79.410 61.643 57.273 -99.200 -91.000 PHE 441 1.000 81.553 56.485 59.075 -99.200 -91.000