============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 90 rings ring int. center anis. iso. PHE 11 1.000 -0.134 18.841 141.811 -99.200 -91.000 HIS 14 0.900 5.410 12.542 143.004 -99.200 -91.000 HIS 21 0.900 2.923 23.627 140.949 -99.200 -91.000 HIS 26 0.900 8.107 28.936 140.654 -99.200 -91.000 HIS 33 0.900 8.256 26.128 131.930 -99.200 -91.000 HIS 35 0.900 10.561 17.597 137.982 -99.200 -91.000 HIS 40 0.900 7.714 8.954 137.839 -99.200 -91.000 HIS 66 0.900 11.614 33.999 137.865 -99.200 -91.000 PHE 70 1.000 21.398 32.541 133.566 -99.200 -91.000 PHE 73 1.000 24.873 32.693 139.988 -99.200 -91.000 HIS 78 0.900 35.579 40.680 133.523 -99.200 -91.000 HIS 81 0.900 42.425 42.271 141.450 -99.200 -91.000 PHE 96 1.000 46.967 29.625 154.938 -99.200 -91.000 HIS 103 0.900 44.365 21.961 156.001 -99.200 -91.000 PHE 105 1.000 42.165 25.364 152.852 -99.200 -91.000 PHE 107 1.000 50.670 20.181 148.832 -99.200 -91.000 HIS 109 0.900 42.654 29.695 151.354 -99.200 -91.000 HIS 115 0.900 28.254 33.448 144.940 -99.200 -91.000 PHE 117 1.000 34.703 32.458 136.516 -99.200 -91.000 HIS 122 0.900 35.650 21.032 144.759 -99.200 -91.000 PHE 123 1.000 34.510 19.612 139.477 -99.200 -91.000 TYR 129 0.840 38.554 17.021 142.592 -99.200 -91.000 PHE 133 1.000 38.546 16.474 137.666 -99.200 -91.000 PHE 135 1.000 39.274 27.166 134.327 -99.200 -91.000 TRP 138 1.040 47.176 28.337 130.866 -99.200 -91.000 TRP6 138 1.020 47.296 28.647 133.196 -99.200 -91.000 TRP 152 1.040 32.447 17.810 134.186 -99.200 -91.000 TRP6 152 1.020 34.705 17.710 134.849 -99.200 -91.000 PHE 168 1.000 46.236 12.623 137.075 -99.200 -91.000 HIS 188 0.900 25.232 17.145 145.319 -99.200 -91.000 TRP 192 1.040 24.478 14.369 149.774 -99.200 -91.000 TRP6 192 1.020 26.758 13.749 149.816 -99.200 -91.000 TYR 194 0.840 19.562 15.638 156.940 -99.200 -91.000 HIS 199 0.900 18.345 6.061 151.563 -99.200 -91.000 TRP 204 1.040 26.794 10.671 142.845 -99.200 -91.000 TRP6 204 1.020 28.604 9.436 141.954 -99.200 -91.000 PHE 213 1.000 29.223 13.887 144.375 -99.200 -91.000 HIS 219 0.900 23.937 22.410 135.548 -99.200 -91.000 PHE 224 1.000 18.246 22.988 142.229 -99.200 -91.000 HIS 227 0.900 15.018 32.202 145.413 -99.200 -91.000 HIS 230 0.900 8.881 20.935 143.551 -99.200 -91.000 TYR 253 0.840 19.100 35.039 162.809 -99.200 -91.000 HIS 255 0.900 25.555 33.299 170.308 -99.200 -91.000 PHE 270 1.000 10.539 16.446 149.461 -99.200 -91.000 PHE 277 1.000 17.541 9.967 148.534 -99.200 -91.000 HIS 296 0.900 30.052 32.820 151.410 -99.200 -91.000 TYR 299 0.840 33.884 23.360 155.259 -99.200 -91.000 TYR 305 0.840 44.537 12.940 161.834 -99.200 -91.000 HIS 322 0.900 29.477 19.147 163.461 -99.200 -91.000 PHE 323 1.000 27.143 23.663 157.121 -99.200 -91.000 PHE 324 1.000 33.273 22.347 163.817 -99.200 -91.000 TRP 325 1.040 23.933 27.411 163.452 -99.200 -91.000 TRP6 325 1.020 24.138 28.669 161.467 -99.200 -91.000 PHE 329 1.000 36.045 35.503 171.369 -99.200 -91.000 TYR 331 0.840 36.065 25.605 165.531 -99.200 -91.000 PHE 340 1.000 37.244 16.656 162.724 -99.200 -91.000 PHE 341 1.000 44.001 16.514 165.945 -99.200 -91.000 PHE 343 1.000 46.826 21.960 160.378 -99.200 -91.000 HIS 345 0.900 52.776 24.109 162.495 -99.200 -91.000 HIS 357 0.900 34.083 28.944 153.837 -99.200 -91.000 PHE 363 1.000 25.508 40.304 159.577 -99.200 -91.000 TRP 364 1.040 24.997 34.065 163.877 -99.200 -91.000 TRP6 364 1.020 25.864 31.974 164.537 -99.200 -91.000 HIS 368 0.900 26.257 47.150 159.572 -99.200 -91.000 HIS 379 0.900 28.475 41.193 150.667 -99.200 -91.000 TYR 391 0.840 16.757 43.342 138.512 -99.200 -91.000 HIS 394 0.900 18.954 36.899 142.612 -99.200 -91.000 HIS 411 0.900 25.230 53.515 157.805 -99.200 -91.000 TRP 414 1.040 29.354 58.068 156.884 -99.200 -91.000 TRP6 414 1.020 29.387 55.803 157.500 -99.200 -91.000 TYR 421 0.840 38.673 58.090 156.410 -99.200 -91.000 TYR 425 0.840 39.565 53.825 162.234 -99.200 -91.000 TYR 429 0.840 42.463 47.888 165.474 -99.200 -91.000 HIS 431 0.900 46.409 42.804 156.221 -99.200 -91.000 TYR 439 0.840 57.096 39.415 165.231 -99.200 -91.000 TRP 440 1.040 53.726 38.943 168.858 -99.200 -91.000 TRP6 440 1.020 55.527 38.686 170.349 -99.200 -91.000 PHE 448 1.000 56.191 24.074 169.726 -99.200 -91.000 HIS 468 0.900 50.656 25.982 166.794 -99.200 -91.000 TYR 469 0.840 42.223 23.795 169.217 -99.200 -91.000 HIS 472 0.900 45.687 27.435 163.201 -99.200 -91.000 TYR 474 0.840 40.459 32.032 170.614 -99.200 -91.000 TRP 475 1.040 46.362 34.062 161.829 -99.200 -91.000 TRP6 475 1.020 46.798 31.950 160.872 -99.200 -91.000 TRP 477 1.040 36.136 33.167 163.295 -99.200 -91.000 TRP6 477 1.020 35.169 31.098 163.893 -99.200 -91.000 TRP 478 1.040 39.432 36.778 163.651 -99.200 -91.000 TRP6 478 1.020 37.215 37.534 163.446 -99.200 -91.000 PHE 486 1.000 31.729 46.769 157.211 -99.200 -91.000 HIS 487 0.900 31.097 39.922 156.688 -99.200 -91.000