============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 89 rings ring int. center anis. iso. PHE 4 1.000 72.428 134.773 25.514 -99.200 -91.000 TYR 5 0.840 68.601 134.380 21.777 -99.200 -91.000 TYR 8 0.840 68.803 119.944 25.811 -99.200 -91.000 HIS 10 0.900 73.216 129.965 27.761 -99.200 -91.000 PHE 12 1.000 68.797 126.025 32.365 -99.200 -91.000 HIS 20 0.900 50.628 104.645 31.834 -99.200 -91.000 HIS 21 0.900 43.215 105.394 30.166 -99.200 -91.000 HIS 42 0.900 61.761 113.342 18.681 -99.200 -91.000 PHE 51 1.000 56.184 107.375 29.728 -99.200 -91.000 TYR 59 0.840 51.296 99.159 42.654 -99.200 -91.000 HIS 100 0.900 67.773 88.138 36.432 -99.200 -91.000 HIS 102 0.900 65.602 80.582 41.282 -99.200 -91.000 TYR 105 0.840 64.038 89.835 40.487 -99.200 -91.000 HIS 112 0.900 69.613 107.429 23.888 -99.200 -91.000 TYR 124 0.840 64.909 98.464 50.587 -99.200 -91.000 TYR 128 0.840 53.987 98.946 54.182 -99.200 -91.000 PHE 131 1.000 51.127 100.237 49.411 -99.200 -91.000 TYR 132 0.840 47.584 92.381 50.638 -99.200 -91.000 PHE 156 1.000 67.833 92.379 37.552 -99.200 -91.000 PHE 162 1.000 70.658 103.438 33.531 -99.200 -91.000 PHE 170 1.000 70.010 113.078 31.993 -99.200 -91.000 HIS 173 0.900 69.609 105.400 41.574 -99.200 -91.000 PHE 181 1.000 57.392 106.961 50.045 -99.200 -91.000 TYR 229 0.840 63.178 111.661 43.867 -99.200 -91.000 TYR 231 0.840 56.105 110.621 42.791 -99.200 -91.000 TRP 245 1.040 44.472 103.587 41.318 -99.200 -91.000 TRP6 245 1.020 46.389 102.526 42.236 -99.200 -91.000 TRP 252 1.040 59.558 117.894 44.329 -99.200 -91.000 TRP6 252 1.020 58.968 119.676 45.773 -99.200 -91.000 PHE 264 1.000 42.297 112.909 43.117 -99.200 -91.000 PHE 290 1.000 76.421 115.392 47.318 -99.200 -91.000 HIS 296 0.900 81.243 107.021 57.135 -99.200 -91.000 HIS 297 0.900 78.124 105.679 54.183 -99.200 -91.000 PHE 304 1.000 75.650 103.319 43.193 -99.200 -91.000 PHE 309 1.000 72.221 108.611 28.513 -99.200 -91.000 PHE 327 1.000 62.861 142.776 41.330 -99.200 -91.000 PHE 329 1.000 70.382 138.894 46.511 -99.200 -91.000 TYR 342 0.840 59.838 136.687 61.831 -99.200 -91.000 TYR 345 0.840 62.626 144.900 62.094 -99.200 -91.000 TYR 361 0.840 72.707 147.064 77.251 -99.200 -91.000 HIS 376 0.900 65.403 148.250 57.180 -99.200 -91.000 HIS 383 0.900 62.147 145.564 67.274 -99.200 -91.000 PHE 398 1.000 75.153 163.512 65.619 -99.200 -91.000 PHE 403 1.000 81.104 172.041 49.698 -99.200 -91.000 PHE 418 1.000 67.859 165.743 63.058 -99.200 -91.000 HIS 432 0.900 92.995 177.678 51.192 -99.200 -91.000 HIS 436 0.900 88.830 170.028 44.297 -99.200 -91.000 TYR 438 0.840 83.721 174.050 45.745 -99.200 -91.000 TYR 445 0.840 80.546 171.107 41.240 -99.200 -91.000 PHE 449 1.000 82.585 169.313 45.357 -99.200 -91.000 TYR 460 0.840 82.830 167.324 61.699 -99.200 -91.000 PHE 462 1.000 84.560 155.507 62.530 -99.200 -91.000 TRP 485 1.040 77.386 154.004 43.987 -99.200 -91.000 TRP6 485 1.020 78.559 154.987 42.172 -99.200 -91.000 TYR 488 0.840 89.588 151.178 51.788 -99.200 -91.000 HIS 496 0.900 83.082 152.800 65.837 -99.200 -91.000 TYR 497 0.840 77.168 144.729 64.085 -99.200 -91.000 HIS 510 0.900 60.112 144.770 47.817 -99.200 -91.000 TRP 514 1.040 57.682 142.471 57.384 -99.200 -91.000 TRP6 514 1.020 58.442 142.759 59.623 -99.200 -91.000 PHE 521 1.000 59.543 151.049 65.051 -99.200 -91.000 PHE 542 1.000 72.285 149.989 42.979 -99.200 -91.000 PHE 547 1.000 68.874 137.401 37.213 -99.200 -91.000 PHE 550 1.000 70.479 134.008 44.549 -99.200 -91.000 TYR 555 0.840 73.017 128.983 42.259 -99.200 -91.000 PHE 557 1.000 74.582 129.313 37.705 -99.200 -91.000 PHE 564 1.000 69.239 130.783 28.215 -99.200 -91.000 TRP 567 1.040 66.752 138.313 26.350 -99.200 -91.000 TRP6 567 1.020 65.528 136.562 25.313 -99.200 -91.000 HIS 568 0.900 65.029 132.488 28.280 -99.200 -91.000 TRP 570 1.040 65.331 141.400 35.459 -99.200 -91.000 TRP6 570 1.020 64.077 143.197 36.325 -99.200 -91.000 TRP 578 1.040 56.661 142.452 37.126 -99.200 -91.000 TRP6 578 1.020 58.560 143.852 37.192 -99.200 -91.000 PHE 582 1.000 59.027 146.320 41.903 -99.200 -91.000 TYR 590 0.840 66.345 146.552 32.860 -99.200 -91.000 HIS 597 0.900 76.540 149.581 29.252 -99.200 -91.000 TRP 598 1.040 73.014 148.321 32.620 -99.200 -91.000 TRP6 598 1.020 74.369 150.252 32.905 -99.200 -91.000 PHE 602 1.000 78.052 141.780 39.538 -99.200 -91.000 PHE 606 1.000 81.601 140.025 43.203 -99.200 -91.000 TYR 607 0.840 84.061 137.551 38.986 -99.200 -91.000 PHE 609 1.000 87.023 150.381 42.176 -99.200 -91.000 PHE 612 1.000 90.012 149.446 47.171 -99.200 -91.000 HIS 625 0.900 68.976 131.182 49.161 -99.200 -91.000 TRP 635 1.040 83.979 137.402 46.940 -99.200 -91.000 TRP6 635 1.020 83.689 135.696 45.304 -99.200 -91.000 TRP 646 1.040 84.738 136.113 35.491 -99.200 -91.000 TRP6 646 1.020 86.814 136.169 36.616 -99.200 -91.000