============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 88 rings ring int. center anis. iso. TRP 14 1.040 82.916 25.774 47.847 -99.200 -91.000 TRP6 14 1.020 82.709 24.753 45.728 -99.200 -91.000 HIS 20 0.900 86.530 15.585 54.359 -99.200 -91.000 PHE 21 1.000 92.244 19.569 49.574 -99.200 -91.000 PHE 33 1.000 89.658 -0.017 48.867 -99.200 -91.000 PHE 40 1.000 82.916 -4.103 44.938 -99.200 -91.000 TYR 43 0.840 82.777 4.740 50.122 -99.200 -91.000 PHE 47 1.000 71.324 1.663 34.518 -99.200 -91.000 TYR 55 0.840 80.458 5.076 44.591 -99.200 -91.000 HIS 67 0.900 81.211 17.593 55.169 -99.200 -91.000 PHE 69 1.000 75.880 11.374 48.110 -99.200 -91.000 PHE 85 1.000 65.080 13.860 32.751 -99.200 -91.000 HIS 100 0.900 70.127 16.324 26.550 -99.200 -91.000 PHE 132 1.000 66.779 7.589 3.500 -99.200 -91.000 TRP 141 1.040 67.842 5.636 -2.110 -99.200 -91.000 TRP6 141 1.020 66.242 7.254 -1.487 -99.200 -91.000 PHE 144 1.000 74.215 8.493 -11.746 -99.200 -91.000 TYR 165 0.840 85.082 7.946 13.421 -99.200 -91.000 TYR 174 0.840 75.742 -5.276 18.721 -99.200 -91.000 HIS 177 0.900 74.460 -3.991 2.488 -99.200 -91.000 HIS 181 0.900 83.326 5.452 3.378 -99.200 -91.000 PHE 182 1.000 80.383 8.435 10.652 -99.200 -91.000 HIS 190 0.900 87.948 13.819 7.605 -99.200 -91.000 PHE 205 1.000 78.530 11.862 -1.082 -99.200 -91.000 PHE 212 1.000 71.636 21.425 3.663 -99.200 -91.000 HIS 222 0.900 77.502 23.904 -1.701 -99.200 -91.000 TRP 227 1.040 83.671 12.231 -6.528 -99.200 -91.000 TRP6 227 1.020 82.058 10.734 -5.666 -99.200 -91.000 PHE 228 1.000 75.275 12.297 -7.902 -99.200 -91.000 HIS 237 0.900 70.074 11.420 -12.743 -99.200 -91.000 HIS 241 0.900 73.303 8.535 -6.055 -99.200 -91.000 PHE 242 1.000 74.965 14.707 -2.615 -99.200 -91.000 PHE 255 1.000 73.829 19.883 -1.587 -99.200 -91.000 PHE 263 1.000 65.491 11.390 6.780 -99.200 -91.000 PHE 265 1.000 69.156 18.671 14.117 -99.200 -91.000 TRP 266 1.040 61.847 19.435 16.472 -99.200 -91.000 TRP6 266 1.020 62.239 17.113 16.509 -99.200 -91.000 TRP 268 1.040 62.777 21.054 21.642 -99.200 -91.000 TRP6 268 1.020 62.887 18.729 21.240 -99.200 -91.000 TYR 273 0.840 74.304 17.585 25.908 -99.200 -91.000 TRP 276 1.040 71.257 10.988 22.639 -99.200 -91.000 TRP6 276 1.020 71.823 8.801 23.328 -99.200 -91.000 TYR 289 0.840 63.984 2.980 14.309 -99.200 -91.000 PHE 292 1.000 69.045 6.045 16.594 -99.200 -91.000 HIS 300 0.900 62.682 6.129 28.622 -99.200 -91.000 HIS 305 0.900 70.392 5.218 38.472 -99.200 -91.000 PHE 306 1.000 70.284 13.086 36.372 -99.200 -91.000 PHE 311 1.000 70.178 14.578 44.597 -99.200 -91.000 TRP 325 1.040 87.309 14.982 47.316 -99.200 -91.000 TRP6 325 1.020 87.352 16.517 49.111 -99.200 -91.000 TYR 326 0.840 89.111 12.857 42.824 -99.200 -91.000 PHE 329 1.000 85.975 21.677 47.614 -99.200 -91.000 HIS 330 0.900 92.172 15.821 46.496 -99.200 -91.000 TYR 340 0.840 92.501 -0.980 30.167 -99.200 -91.000 TYR 343 0.840 84.835 -3.832 18.018 -99.200 -91.000 HIS 345 0.900 88.728 4.090 17.182 -99.200 -91.000 PHE 347 1.000 82.511 6.493 26.291 -99.200 -91.000 TYR 350 0.840 79.577 11.909 22.301 -99.200 -91.000 PHE 351 1.000 80.629 11.310 27.072 -99.200 -91.000 TYR 362 0.840 84.461 34.330 31.202 -99.200 -91.000 TYR 372 0.840 82.278 28.808 41.096 -99.200 -91.000 TRP 379 1.040 93.755 13.584 29.833 -99.200 -91.000 TRP6 379 1.020 95.541 12.040 29.812 -99.200 -91.000 HIS 388 0.900 101.603 -1.523 27.064 -99.200 -91.000 PHE 390 1.000 97.599 8.020 28.204 -99.200 -91.000 TYR 391 0.840 97.355 3.660 31.738 -99.200 -91.000 HIS 395 0.900 100.755 3.432 37.484 -99.200 -91.000 PHE 405 1.000 92.144 2.479 34.540 -99.200 -91.000 HIS 412 0.900 80.062 -7.665 20.848 -99.200 -91.000 HIS 418 0.900 94.473 -11.663 21.288 -99.200 -91.000 HIS 419 0.900 87.572 -9.283 27.186 -99.200 -91.000 PHE 426 1.000 88.453 -2.714 34.004 -99.200 -91.000 PHE 427 1.000 89.277 -7.379 36.497 -99.200 -91.000 PHE 435 1.000 94.675 -0.432 47.165 -99.200 -91.000 PHE 462 1.000 115.807 7.724 40.433 -99.200 -91.000 PHE 465 1.000 105.266 2.099 40.406 -99.200 -91.000 TYR 491 0.840 81.245 8.969 31.507 -99.200 -91.000 HIS 493 0.900 70.879 12.462 32.271 -99.200 -91.000 PHE 496 1.000 70.788 19.037 34.553 -99.200 -91.000 TRP 502 1.040 81.539 23.192 39.019 -99.200 -91.000 TRP6 502 1.020 82.177 21.769 37.257 -99.200 -91.000 PHE 505 1.000 72.548 30.275 32.114 -99.200 -91.000 PHE 507 1.000 72.295 21.389 29.079 -99.200 -91.000 TRP 510 1.040 76.078 32.640 24.307 -99.200 -91.000 TRP6 510 1.020 74.999 33.500 22.392 -99.200 -91.000 HIS 535 0.900 94.106 40.414 10.425 -99.200 -91.000 PHE 546 1.000 98.481 30.749 3.152 -99.200 -91.000 PHE 549 1.000 106.899 28.951 4.673 -99.200 -91.000