============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 76 rings ring int. center anis. iso. HIS 1 0.900 206.226 21.547 60.287 -99.200 -91.000 PHE 5 1.000 214.004 15.890 69.704 -99.200 -91.000 PHE 8 1.000 213.506 16.800 79.716 -99.200 -91.000 TRP 10 1.040 214.226 9.534 85.938 -99.200 -91.000 TRP6 10 1.020 213.120 11.503 86.654 -99.200 -91.000 TRP 13 1.040 220.473 12.723 86.667 -99.200 -91.000 TRP6 13 1.020 222.240 12.279 88.175 -99.200 -91.000 TRP 19 1.040 220.416 16.820 77.763 -99.200 -91.000 TRP6 19 1.020 220.573 14.580 77.021 -99.200 -91.000 TYR 20 0.840 221.267 22.825 79.860 -99.200 -91.000 HIS 37 0.900 207.264 25.492 68.866 -99.200 -91.000 TRP 39 1.040 209.737 19.455 77.983 -99.200 -91.000 TRP6 39 1.020 208.421 17.488 78.094 -99.200 -91.000 HIS 45 0.900 219.253 24.412 94.568 -99.200 -91.000 TYR 52 0.840 211.061 17.170 86.320 -99.200 -91.000 TYR 58 0.840 215.254 35.189 89.656 -99.200 -91.000 TYR 65 0.840 218.768 18.299 83.352 -99.200 -91.000 HIS 79 0.900 215.708 31.480 70.519 -99.200 -91.000 HIS 93 0.900 206.931 19.887 93.362 -99.200 -91.000 TYR 98 0.840 219.592 29.614 103.645 -99.200 -91.000 TYR 105 0.840 216.196 21.803 105.607 -99.200 -91.000 PHE 108 1.000 210.280 28.105 100.232 -99.200 -91.000 TRP 119 1.040 208.328 33.522 97.725 -99.200 -91.000 TRP6 119 1.020 207.641 31.804 96.250 -99.200 -91.000 HIS 122 0.900 201.411 34.656 104.651 -99.200 -91.000 TYR 131 0.840 207.981 20.374 103.798 -99.200 -91.000 PHE 144 1.000 206.859 16.227 94.745 -99.200 -91.000 HIS 152 0.900 201.411 28.288 92.503 -99.200 -91.000 TRP 164 1.040 212.583 31.952 87.837 -99.200 -91.000 TRP6 164 1.020 211.316 30.001 87.404 -99.200 -91.000 TRP 167 1.040 216.459 36.588 84.850 -99.200 -91.000 TRP6 167 1.020 217.284 34.423 85.325 -99.200 -91.000 PHE 174 1.000 214.316 27.950 78.728 -99.200 -91.000 TRP 177 1.040 205.907 29.870 80.273 -99.200 -91.000 TRP6 177 1.020 208.172 30.536 80.373 -99.200 -91.000 PHE 181 1.000 201.286 17.201 90.973 -99.200 -91.000 TYR 185 0.840 200.086 24.867 88.894 -99.200 -91.000 TYR 193 0.840 201.907 31.538 88.359 -99.200 -91.000 TRP 207 1.040 199.316 10.551 83.506 -99.200 -91.000 TRP6 207 1.020 201.565 9.826 83.655 -99.200 -91.000 TYR 220 0.840 185.369 2.253 71.597 -99.200 -91.000 HIS 225 0.900 192.529 10.317 80.521 -99.200 -91.000 TRP 232 1.040 194.294 22.367 83.375 -99.200 -91.000 TRP6 232 1.020 195.703 23.550 81.889 -99.200 -91.000 PHE 246 1.000 203.160 17.373 77.286 -99.200 -91.000 PHE 248 1.000 199.935 12.476 80.282 -99.200 -91.000 TRP 263 1.040 189.194 -3.691 68.290 -99.200 -91.000 TRP6 263 1.020 188.591 -3.017 70.478 -99.200 -91.000 TRP 278 1.040 185.505 14.865 71.679 -99.200 -91.000 TRP6 278 1.020 184.935 14.384 73.925 -99.200 -91.000 TRP 279 1.040 190.112 23.010 71.567 -99.200 -91.000 TRP6 279 1.020 189.371 23.979 73.596 -99.200 -91.000 PHE 286 1.000 202.542 11.709 75.774 -99.200 -91.000 HIS 290 0.900 209.729 13.632 82.008 -99.200 -91.000 TRP 299 1.040 200.196 3.729 80.539 -99.200 -91.000 TRP6 299 1.020 198.743 5.578 80.284 -99.200 -91.000 PHE 301 1.000 203.184 3.024 71.136 -99.200 -91.000 TYR 310 0.840 207.793 8.657 67.504 -99.200 -91.000 TYR 312 0.840 196.962 7.704 65.893 -99.200 -91.000 HIS 316 0.900 196.324 9.981 62.339 -99.200 -91.000 PHE 323 1.000 211.799 9.951 75.469 -99.200 -91.000 TYR 324 0.840 218.341 12.699 72.915 -99.200 -91.000 HIS 326 0.900 210.363 6.599 71.480 -99.200 -91.000 PHE 327 1.000 215.492 12.904 65.190 -99.200 -91.000 PHE 328 1.000 219.342 13.082 67.963 -99.200 -91.000 TRP 330 1.040 214.403 3.629 71.385 -99.200 -91.000 TRP6 330 1.020 212.655 2.085 71.772 -99.200 -91.000 PHE 332 1.000 212.547 3.047 65.909 -99.200 -91.000 HIS 359 0.900 186.468 1.684 62.352 -99.200 -91.000 TYR 364 0.840 193.818 4.663 62.378 -99.200 -91.000 TYR 380 0.840 202.442 -6.648 52.322 -99.200 -91.000 PHE 390 1.000 195.842 9.521 48.670 -99.200 -91.000 HIS 395 0.900 208.542 0.823 52.342 -99.200 -91.000 TYR 399 0.840 206.505 3.103 59.283 -99.200 -91.000 TRP 402 1.040 199.753 4.100 49.886 -99.200 -91.000 TRP6 402 1.020 199.415 3.014 51.958 -99.200 -91.000