============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. PHE 4 1.000 53.613 -5.509 43.195 -99.200 -91.000 PHE 11 1.000 46.952 -6.982 42.796 -99.200 -91.000 PHE 17 1.000 51.910 -14.779 28.023 -99.200 -91.000 TYR 29 0.840 47.952 14.721 10.007 -99.200 -91.000 HIS 46 0.900 43.630 27.350 5.347 -99.200 -91.000 TYR 56 0.840 57.804 22.752 -7.223 -99.200 -91.000 TYR 70 0.840 73.859 8.222 -8.795 -99.200 -91.000 PHE 80 1.000 79.213 7.970 0.550 -99.200 -91.000 TYR 81 0.840 75.316 13.385 -3.721 -99.200 -91.000 TYR 85 0.840 67.512 11.109 -6.701 -99.200 -91.000 HIS 91 0.900 65.021 14.942 5.159 -99.200 -91.000 PHE 105 1.000 72.660 17.259 17.935 -99.200 -91.000 TYR 108 0.840 75.669 8.698 5.808 -99.200 -91.000 TYR 116 0.840 62.386 26.150 4.908 -99.200 -91.000 TYR 119 0.840 75.786 24.531 3.947 -99.200 -91.000 PHE 124 1.000 73.641 21.892 0.468 -99.200 -91.000 TYR 129 0.840 83.924 18.482 -6.588 -99.200 -91.000 HIS 144 0.900 80.014 11.839 6.168 -99.200 -91.000 TYR 145 0.840 76.308 18.122 2.504 -99.200 -91.000 HIS 151 0.900 71.462 28.267 14.958 -99.200 -91.000 PHE 152 1.000 72.204 19.682 8.938 -99.200 -91.000 TYR 171 0.840 69.037 18.308 31.782 -99.200 -91.000 TYR 185 0.840 65.319 15.924 10.502 -99.200 -91.000 PHE 186 1.000 65.440 8.328 14.907 -99.200 -91.000 HIS 197 0.900 66.379 0.757 25.387 -99.200 -91.000 PHE 200 1.000 63.551 6.659 20.132 -99.200 -91.000 PHE 202 1.000 70.432 8.450 29.321 -99.200 -91.000 PHE 212 1.000 64.121 11.288 20.583 -99.200 -91.000 PHE 213 1.000 60.566 13.931 10.425 -99.200 -91.000 TYR 219 0.840 63.766 -2.119 0.658 -99.200 -91.000 TYR 229 0.840 60.364 -2.209 11.709 -99.200 -91.000 TYR 241 0.840 62.041 3.667 24.489 -99.200 -91.000 PHE 254 1.000 50.723 21.844 2.080 -99.200 -91.000 TYR 257 0.840 54.133 23.952 8.614 -99.200 -91.000 PHE 274 1.000 55.123 16.187 21.779 -99.200 -91.000 TYR 281 0.840 60.309 2.289 -2.151 -99.200 -91.000 HIS 285 0.900 70.892 2.791 -7.528 -99.200 -91.000 HIS 286 0.900 72.863 3.175 1.996 -99.200 -91.000 TYR 292 0.840 69.165 -3.355 -2.023 -99.200 -91.000 TYR 294 0.840 53.072 2.574 -6.066 -99.200 -91.000 TRP 295 1.040 56.762 3.655 -3.407 -99.200 -91.000 TRP6 295 1.020 55.273 4.264 -1.674 -99.200 -91.000 HIS 300 0.900 59.202 12.632 -5.952 -99.200 -91.000 HIS 307 0.900 49.893 16.758 -9.822 -99.200 -91.000 TYR 308 0.840 48.294 23.440 -1.887 -99.200 -91.000 TRP 314 1.040 49.133 30.112 -4.879 -99.200 -91.000 TRP6 314 1.020 49.426 29.306 -2.656 -99.200 -91.000 TRP 315 1.040 55.579 25.670 -10.635 -99.200 -91.000 TRP6 315 1.020 57.169 27.339 -10.085 -99.200 -91.000 TRP 323 1.040 62.805 25.914 -9.564 -99.200 -91.000 TRP6 323 1.020 64.376 27.380 -8.620 -99.200 -91.000 PHE 335 1.000 80.176 19.265 -11.009 -99.200 -91.000 PHE 350 1.000 100.253 16.835 10.678 -99.200 -91.000 TYR 354 0.840 94.278 15.961 21.885 -99.200 -91.000 HIS 371 0.900 108.432 11.843 3.298 -99.200 -91.000 TYR 375 0.840 112.112 11.186 0.399 -99.200 -91.000 HIS 378 0.900 108.844 10.481 -5.577 -99.200 -91.000 TYR 379 0.840 104.358 12.482 -0.733 -99.200 -91.000 HIS 383 0.900 96.314 18.027 -8.427 -99.200 -91.000 PHE 384 1.000 95.908 18.147 -1.410 -99.200 -91.000