============================================================================= 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 -6.814 25.392 124.995 -99.200 -91.000 HIS 14 0.900 -13.060 31.198 123.620 -99.200 -91.000 HIS 21 0.900 -1.931 28.374 125.649 -99.200 -91.000 HIS 26 0.900 3.526 33.440 125.812 -99.200 -91.000 HIS 33 0.900 0.791 33.747 134.592 -99.200 -91.000 HIS 35 0.900 -7.710 36.171 128.585 -99.200 -91.000 HIS 40 0.900 -16.425 33.809 128.715 -99.200 -91.000 HIS 66 0.900 8.685 36.880 128.469 -99.200 -91.000 PHE 70 1.000 7.427 46.734 132.694 -99.200 -91.000 PHE 73 1.000 7.550 50.125 126.122 -99.200 -91.000 HIS 78 0.900 15.703 60.807 132.392 -99.200 -91.000 HIS 81 0.900 17.272 67.550 124.397 -99.200 -91.000 PHE 96 1.000 4.512 72.069 110.991 -99.200 -91.000 HIS 103 0.900 -3.179 69.551 110.031 -99.200 -91.000 PHE 105 1.000 0.250 67.344 113.190 -99.200 -91.000 PHE 107 1.000 -4.804 75.943 117.128 -99.200 -91.000 HIS 109 0.900 4.608 67.789 114.616 -99.200 -91.000 HIS 115 0.900 8.262 53.443 121.159 -99.200 -91.000 PHE 117 1.000 7.432 59.977 129.526 -99.200 -91.000 HIS 122 0.900 -4.053 60.985 121.363 -99.200 -91.000 PHE 123 1.000 -5.452 59.917 126.692 -99.200 -91.000 TYR 129 0.840 -8.049 63.940 123.535 -99.200 -91.000 PHE 133 1.000 -8.533 64.010 128.488 -99.200 -91.000 PHE 135 1.000 2.187 64.644 131.733 -99.200 -91.000 TRP 138 1.040 3.519 72.544 135.058 -99.200 -91.000 TRP6 138 1.020 3.804 72.660 132.724 -99.200 -91.000 TRP 152 1.040 -7.212 57.969 132.035 -99.200 -91.000 TRP6 152 1.020 -7.300 60.221 131.338 -99.200 -91.000 PHE 168 1.000 -12.293 71.750 129.009 -99.200 -91.000 HIS 188 0.900 -8.020 50.657 120.933 -99.200 -91.000 TRP 192 1.040 -10.871 49.887 116.532 -99.200 -91.000 TRP6 192 1.020 -11.476 52.158 116.464 -99.200 -91.000 TYR 194 0.840 -9.780 44.808 109.452 -99.200 -91.000 HIS 199 0.900 -19.287 43.768 114.995 -99.200 -91.000 TRP 204 1.040 -14.501 52.332 123.519 -99.200 -91.000 TRP6 204 1.020 -15.724 54.180 124.349 -99.200 -91.000 PHE 213 1.000 -11.284 54.699 121.895 -99.200 -91.000 HIS 219 0.900 -2.688 49.402 130.728 -99.200 -91.000 PHE 224 1.000 -2.246 43.640 124.127 -99.200 -91.000 HIS 227 0.900 6.866 40.209 120.903 -99.200 -91.000 HIS 230 0.900 -4.500 34.340 123.040 -99.200 -91.000 TYR 253 0.840 9.645 43.913 103.477 -99.200 -91.000 HIS 255 0.900 8.066 50.467 95.871 -99.200 -91.000 PHE 270 1.000 -8.966 35.953 117.098 -99.200 -91.000 PHE 277 1.000 -15.394 43.031 117.965 -99.200 -91.000 HIS 296 0.900 7.586 55.162 114.664 -99.200 -91.000 TYR 299 0.840 -1.881 59.044 110.864 -99.200 -91.000 TYR 305 0.840 -12.289 69.758 104.255 -99.200 -91.000 HIS 322 0.900 -6.193 54.629 102.744 -99.200 -91.000 PHE 323 1.000 -1.628 52.243 109.007 -99.200 -91.000 PHE 324 1.000 -2.978 58.357 102.382 -99.200 -91.000 TRP 325 1.040 1.930 48.944 102.634 -99.200 -91.000 TRP6 325 1.020 3.177 49.119 104.632 -99.200 -91.000 PHE 329 1.000 10.178 60.912 94.626 -99.200 -91.000 TYR 331 0.840 0.342 61.126 100.611 -99.200 -91.000 PHE 340 1.000 -8.615 62.458 103.463 -99.200 -91.000 PHE 341 1.000 -8.720 69.151 100.170 -99.200 -91.000 PHE 343 1.000 -3.168 71.969 105.648 -99.200 -91.000 HIS 345 0.900 -1.015 77.858 103.431 -99.200 -91.000 HIS 357 0.900 3.739 59.215 112.269 -99.200 -91.000 PHE 363 1.000 14.919 50.411 106.525 -99.200 -91.000 TRP 364 1.040 8.605 49.929 102.277 -99.200 -91.000 TRP6 364 1.020 6.541 50.895 101.684 -99.200 -91.000 HIS 368 0.900 21.779 51.083 106.416 -99.200 -91.000 HIS 379 0.900 15.955 53.502 115.347 -99.200 -91.000 TYR 391 0.840 18.096 41.925 127.691 -99.200 -91.000 HIS 394 0.900 11.635 44.137 123.598 -99.200 -91.000 HIS 411 0.900 28.154 50.021 108.138 -99.200 -91.000 TRP 414 1.040 32.743 54.092 108.950 -99.200 -91.000 TRP6 414 1.020 30.463 54.153 108.350 -99.200 -91.000 TYR 421 0.840 32.854 63.430 109.328 -99.200 -91.000 TYR 425 0.840 28.551 64.320 103.518 -99.200 -91.000 TYR 429 0.840 22.620 67.247 100.339 -99.200 -91.000 HIS 431 0.900 17.670 71.338 109.570 -99.200 -91.000 TYR 439 0.840 14.295 81.988 100.499 -99.200 -91.000 TRP 440 1.040 13.744 78.578 96.922 -99.200 -91.000 TRP6 440 1.020 13.504 80.353 95.395 -99.200 -91.000 PHE 448 1.000 -1.078 81.213 96.188 -99.200 -91.000 HIS 468 0.900 0.808 75.705 99.127 -99.200 -91.000 TYR 469 0.840 -1.477 67.283 96.851 -99.200 -91.000 HIS 472 0.900 2.233 70.732 102.779 -99.200 -91.000 TYR 474 0.840 6.732 65.373 95.367 -99.200 -91.000 TRP 475 1.040 8.883 71.341 104.079 -99.200 -91.000 TRP6 475 1.020 6.784 71.798 105.036 -99.200 -91.000 TRP 477 1.040 7.899 61.131 102.754 -99.200 -91.000 TRP6 477 1.020 5.820 60.157 102.205 -99.200 -91.000 TRP 478 1.040 11.530 64.333 102.306 -99.200 -91.000 TRP6 478 1.020 12.262 62.104 102.537 -99.200 -91.000 PHE 486 1.000 21.482 56.614 108.738 -99.200 -91.000 HIS 487 0.900 14.663 56.050 109.298 -99.200 -91.000