============================================================================= 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 -6.468 25.169 125.011 -99.200 -91.000 HIS 14 0.900 -12.722 30.873 123.632 -99.200 -91.000 HIS 21 0.900 -1.674 28.118 125.894 -99.200 -91.000 HIS 26 0.900 3.795 33.237 126.063 -99.200 -91.000 HIS 33 0.900 1.015 33.497 134.801 -99.200 -91.000 HIS 35 0.900 -7.478 35.929 128.718 -99.200 -91.000 HIS 40 0.900 -16.207 33.518 128.719 -99.200 -91.000 HIS 66 0.900 8.943 36.620 128.787 -99.200 -91.000 PHE 70 1.000 7.540 46.486 132.884 -99.200 -91.000 PHE 73 1.000 7.769 49.765 126.277 -99.200 -91.000 HIS 78 0.900 15.897 60.568 132.555 -99.200 -91.000 HIS 81 0.900 17.402 67.340 124.599 -99.200 -91.000 PHE 96 1.000 4.792 71.837 111.175 -99.200 -91.000 HIS 103 0.900 -2.919 69.272 110.152 -99.200 -91.000 PHE 105 1.000 0.585 67.200 113.278 -99.200 -91.000 PHE 107 1.000 -4.515 75.732 117.195 -99.200 -91.000 HIS 109 0.900 4.848 67.451 114.816 -99.200 -91.000 HIS 115 0.900 8.570 53.103 121.309 -99.200 -91.000 PHE 117 1.000 7.676 59.686 129.725 -99.200 -91.000 HIS 122 0.900 -3.760 60.670 121.481 -99.200 -91.000 PHE 123 1.000 -5.198 59.662 126.764 -99.200 -91.000 TYR 129 0.840 -7.762 63.645 123.615 -99.200 -91.000 PHE 133 1.000 -8.251 63.832 128.635 -99.200 -91.000 PHE 135 1.000 2.391 64.147 131.885 -99.200 -91.000 TRP 138 1.040 3.629 72.378 134.952 -99.200 -91.000 TRP6 138 1.020 4.118 72.722 132.675 -99.200 -91.000 TRP 152 1.040 -7.020 57.694 132.093 -99.200 -91.000 TRP6 152 1.020 -7.093 59.952 131.439 -99.200 -91.000 PHE 168 1.000 -11.926 71.466 129.002 -99.200 -91.000 HIS 188 0.900 -7.754 50.377 120.965 -99.200 -91.000 TRP 192 1.040 -10.607 49.605 116.624 -99.200 -91.000 TRP6 192 1.020 -11.199 51.886 116.564 -99.200 -91.000 TYR 194 0.840 -9.435 44.531 109.538 -99.200 -91.000 HIS 199 0.900 -18.938 43.469 114.956 -99.200 -91.000 TRP 204 1.040 -14.292 52.074 123.606 -99.200 -91.000 TRP6 204 1.020 -15.516 53.927 124.403 -99.200 -91.000 PHE 213 1.000 -11.028 54.433 121.976 -99.200 -91.000 HIS 219 0.900 -2.538 49.132 130.834 -99.200 -91.000 PHE 224 1.000 -1.994 43.374 124.244 -99.200 -91.000 HIS 227 0.900 7.125 39.909 121.122 -99.200 -91.000 HIS 230 0.900 -4.205 34.069 123.182 -99.200 -91.000 TYR 253 0.840 9.942 43.784 103.626 -99.200 -91.000 HIS 255 0.900 8.488 50.278 96.120 -99.200 -91.000 PHE 270 1.000 -8.585 35.631 117.162 -99.200 -91.000 PHE 277 1.000 -15.075 42.689 117.971 -99.200 -91.000 HIS 296 0.900 7.945 54.910 114.840 -99.200 -91.000 TYR 299 0.840 -1.620 58.921 111.050 -99.200 -91.000 TYR 305 0.840 -11.984 69.417 104.181 -99.200 -91.000 HIS 322 0.900 -5.943 54.388 102.968 -99.200 -91.000 PHE 323 1.000 -1.248 51.914 109.080 -99.200 -91.000 PHE 324 1.000 -2.679 58.174 102.591 -99.200 -91.000 TRP 325 1.040 2.241 48.755 102.794 -99.200 -91.000 TRP6 325 1.020 3.462 48.928 104.808 -99.200 -91.000 PHE 329 1.000 10.575 60.806 94.807 -99.200 -91.000 TYR 331 0.840 0.729 60.881 100.729 -99.200 -91.000 PHE 340 1.000 -8.230 62.197 103.439 -99.200 -91.000 PHE 341 1.000 -8.417 68.772 100.100 -99.200 -91.000 PHE 343 1.000 -3.018 71.663 105.777 -99.200 -91.000 HIS 345 0.900 -0.800 77.620 103.703 -99.200 -91.000 HIS 357 0.900 3.915 59.204 112.524 -99.200 -91.000 PHE 363 1.000 15.211 50.139 106.666 -99.200 -91.000 TRP 364 1.040 8.892 49.726 102.421 -99.200 -91.000 TRP6 364 1.020 6.809 50.603 101.808 -99.200 -91.000 HIS 368 0.900 22.234 50.836 106.549 -99.200 -91.000 HIS 379 0.900 16.311 53.240 115.421 -99.200 -91.000 TYR 391 0.840 18.209 41.672 128.053 -99.200 -91.000 HIS 394 0.900 11.861 43.818 123.877 -99.200 -91.000 HIS 411 0.900 28.578 50.088 108.370 -99.200 -91.000 TRP 414 1.040 33.055 54.067 109.201 -99.200 -91.000 TRP6 414 1.020 30.768 54.111 108.633 -99.200 -91.000 TYR 421 0.840 33.180 63.356 109.607 -99.200 -91.000 TYR 425 0.840 28.861 64.260 103.756 -99.200 -91.000 TYR 429 0.840 22.932 67.169 100.543 -99.200 -91.000 HIS 431 0.900 17.937 71.251 109.777 -99.200 -91.000 TYR 439 0.840 14.505 81.910 100.778 -99.200 -91.000 TRP 440 1.040 13.945 78.550 97.218 -99.200 -91.000 TRP6 440 1.020 13.650 80.348 95.732 -99.200 -91.000 PHE 448 1.000 -0.906 80.971 96.480 -99.200 -91.000 HIS 468 0.900 1.016 75.500 99.367 -99.200 -91.000 TYR 469 0.840 -1.145 67.046 96.994 -99.200 -91.000 HIS 472 0.900 2.493 70.531 102.996 -99.200 -91.000 TYR 474 0.840 7.095 65.170 95.568 -99.200 -91.000 TRP 475 1.040 9.170 71.170 104.294 -99.200 -91.000 TRP6 475 1.020 7.067 71.610 105.253 -99.200 -91.000 TRP 477 1.040 8.321 60.976 103.000 -99.200 -91.000 TRP6 477 1.020 6.283 59.906 102.473 -99.200 -91.000 TRP 478 1.040 11.897 64.132 102.514 -99.200 -91.000 TRP6 478 1.020 12.650 61.917 102.768 -99.200 -91.000 PHE 486 1.000 21.713 56.400 108.930 -99.200 -91.000 HIS 487 0.900 15.016 55.817 109.366 -99.200 -91.000