============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. PHE 2 1.000 -21.804 89.570 28.646 -99.200 -91.000 TYR 4 0.840 -22.190 93.675 25.172 -99.200 -91.000 TYR 10 0.840 -11.326 92.635 40.975 -99.200 -91.000 TYR 17 0.840 -16.476 80.165 38.884 -99.200 -91.000 TYR 32 0.840 5.132 78.167 16.936 -99.200 -91.000 TYR 44 0.840 -9.753 76.036 28.069 -99.200 -91.000 TYR 47 0.840 -17.158 68.743 29.344 -99.200 -91.000 TYR 49 0.840 -12.221 71.659 19.203 -99.200 -91.000 TYR 55 0.840 -15.680 75.531 19.502 -99.200 -91.000 PHE 58 1.000 -7.995 86.626 25.406 -99.200 -91.000 TYR 59 0.840 -4.148 83.354 18.674 -99.200 -91.000 HIS 62 0.900 5.463 84.836 28.507 -99.200 -91.000 PHE 72 1.000 -3.963 77.562 29.612 -99.200 -91.000 HIS 84 0.900 -14.990 75.268 38.402 -99.200 -91.000 PHE 101 1.000 7.449 88.197 26.481 -99.200 -91.000 PHE 111 1.000 3.845 86.363 19.925 -99.200 -91.000 TYR 112 0.840 4.724 93.695 15.222 -99.200 -91.000 PHE 115 1.000 -1.425 86.985 16.899 -99.200 -91.000 PHE 122 1.000 1.462 74.723 15.052 -99.200 -91.000 TYR 127 0.840 -5.848 72.606 18.096 -99.200 -91.000 TYR 130 0.840 -17.053 81.914 14.235 -99.200 -91.000 HIS 145 0.900 -16.462 86.026 14.280 -99.200 -91.000 PHE 148 1.000 -1.662 88.820 21.501 -99.200 -91.000 PHE 151 1.000 0.715 90.491 34.948 -99.200 -91.000 TRP 159 1.040 -1.170 98.631 25.327 -99.200 -91.000 TRP6 159 1.020 -3.270 99.637 24.950 -99.200 -91.000 TYR 160 0.840 5.219 98.038 20.280 -99.200 -91.000 TYR 168 0.840 -3.601 88.742 9.639 -99.200 -91.000 TYR 171 0.840 -14.371 91.641 20.330 -99.200 -91.000 PHE 172 1.000 -6.702 94.516 19.307 -99.200 -91.000 TYR 179 0.840 1.747 101.743 21.251 -99.200 -91.000 TRP 180 1.040 6.415 100.550 27.873 -99.200 -91.000 TRP6 180 1.020 8.148 99.206 28.726 -99.200 -91.000 TYR 181 0.840 5.601 104.466 17.904 -99.200 -91.000 TYR 206 0.840 -11.498 100.586 16.364 -99.200 -91.000 PHE 207 1.000 -15.990 95.946 19.505 -99.200 -91.000 PHE 209 1.000 -13.308 94.885 30.006 -99.200 -91.000 TYR 219 0.840 -4.363 104.121 38.018 -99.200 -91.000 HIS 234 0.900 -9.375 107.778 15.726 -99.200 -91.000 PHE 235 1.000 -9.750 103.636 20.943 -99.200 -91.000 TYR 237 0.840 -14.156 104.450 29.526 -99.200 -91.000 PHE 241 1.000 -16.244 96.246 24.764 -99.200 -91.000 PHE 246 1.000 -10.275 103.143 25.695 -99.200 -91.000 TYR 247 0.840 -15.297 99.695 31.803 -99.200 -91.000 PHE 248 1.000 -7.307 101.704 33.044 -99.200 -91.000 HIS 256 0.900 2.812 94.049 37.336 -99.200 -91.000 TRP 257 1.040 0.180 87.040 42.571 -99.200 -91.000 TRP6 257 1.020 -1.497 86.661 44.186 -99.200 -91.000 TRP 258 1.040 0.254 85.819 35.547 -99.200 -91.000 TRP6 258 1.020 -1.428 86.126 33.927 -99.200 -91.000 TYR 260 0.840 -5.126 90.921 44.095 -99.200 -91.000 HIS 263 0.900 -9.834 86.256 40.605 -99.200 -91.000 TYR 264 0.840 -7.094 92.775 37.009 -99.200 -91.000 TYR 266 0.840 -15.389 85.156 36.637 -99.200 -91.000 TYR 271 0.840 -18.734 93.034 29.724 -99.200 -91.000 PHE 272 1.000 -12.229 90.909 24.806 -99.200 -91.000 PHE 273 1.000 -13.447 86.763 21.137 -99.200 -91.000 HIS 274 0.900 -20.771 88.064 23.637 -99.200 -91.000 HIS 278 0.900 -20.774 84.859 11.668 -99.200 -91.000 HIS 279 0.900 -23.539 80.216 17.956 -99.200 -91.000 HIS 280 0.900 -31.935 85.386 17.086 -99.200 -91.000 HIS 281 0.900 -25.283 83.786 21.546 -99.200 -91.000 HIS 282 0.900 -32.700 88.516 21.807 -99.200 -91.000 HIS 283 0.900 -24.824 88.109 24.518 -99.200 -91.000