============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 92 rings ring int. center anis. iso. HIS 23 0.900 -3.441 93.442 46.960 -99.200 -91.000 PHE 27 1.000 -8.758 81.059 41.826 -99.200 -91.000 PHE 32 1.000 -9.252 66.251 47.338 -99.200 -91.000 PHE 42 1.000 -14.068 53.642 59.252 -99.200 -91.000 TRP 51 1.040 -19.068 73.565 41.000 -99.200 -91.000 TRP6 51 1.020 -17.082 72.359 41.476 -99.200 -91.000 TRP 55 1.040 -16.780 75.505 45.978 -99.200 -91.000 TRP6 55 1.020 -18.222 73.713 46.558 -99.200 -91.000 TYR 60 0.840 -6.722 78.732 54.470 -99.200 -91.000 TYR 67 0.840 -4.561 63.674 70.562 -99.200 -91.000 PHE 72 1.000 3.543 71.263 76.360 -99.200 -91.000 PHE 75 1.000 4.612 76.558 73.873 -99.200 -91.000 TRP 81 1.040 3.161 72.462 65.079 -99.200 -91.000 TRP6 81 1.020 4.157 72.488 62.929 -99.200 -91.000 TYR 93 0.840 -14.176 70.800 50.817 -99.200 -91.000 TRP 97 1.040 -2.471 80.963 48.634 -99.200 -91.000 TRP6 97 1.020 -2.588 78.861 49.716 -99.200 -91.000 TRP 111 1.040 2.300 71.528 52.793 -99.200 -91.000 TRP6 111 1.020 4.557 71.043 53.266 -99.200 -91.000 TYR 113 0.840 -2.890 67.639 55.903 -99.200 -91.000 PHE 117 1.000 1.156 58.620 56.909 -99.200 -91.000 TYR 118 0.840 -1.034 62.176 65.506 -99.200 -91.000 TYR 127 0.840 1.335 72.951 56.944 -99.200 -91.000 TYR 131 0.840 3.715 85.067 53.408 -99.200 -91.000 TYR 134 0.840 4.773 89.055 45.632 -99.200 -91.000 TYR 145 0.840 -2.930 63.403 54.269 -99.200 -91.000 PHE 150 1.000 -12.631 59.806 61.666 -99.200 -91.000 PHE 152 1.000 -3.764 56.924 56.068 -99.200 -91.000 HIS 156 0.900 -5.347 42.918 51.909 -99.200 -91.000 TRP 176 1.040 -10.217 68.909 40.683 -99.200 -91.000 TRP6 176 1.020 -9.388 71.120 40.636 -99.200 -91.000 HIS 178 0.900 -3.343 64.451 34.378 -99.200 -91.000 PHE 183 1.000 -9.175 74.019 32.234 -99.200 -91.000 PHE 184 1.000 -7.747 76.874 39.214 -99.200 -91.000 PHE 194 1.000 6.067 72.059 48.721 -99.200 -91.000 HIS 206 0.900 0.810 59.849 46.594 -99.200 -91.000 PHE 216 1.000 4.888 62.141 41.715 -99.200 -91.000 TRP 230 1.040 7.845 57.541 61.501 -99.200 -91.000 TRP6 230 1.020 6.604 58.865 59.962 -99.200 -91.000 HIS 261 0.900 -24.307 48.638 61.335 -99.200 -91.000 TRP 276 1.040 -3.570 59.010 70.476 -99.200 -91.000 TRP6 276 1.020 -1.548 59.069 69.240 -99.200 -91.000 PHE 281 1.000 5.542 46.236 70.178 -99.200 -91.000 PHE 285 1.000 8.932 60.043 64.944 -99.200 -91.000 PHE 287 1.000 3.241 59.128 64.726 -99.200 -91.000 PHE 289 1.000 -6.679 53.278 63.729 -99.200 -91.000 PHE 297 1.000 -0.888 54.221 47.456 -99.200 -91.000 PHE 298 1.000 2.449 51.725 49.927 -99.200 -91.000 PHE 311 1.000 13.018 53.450 42.848 -99.200 -91.000 PHE 327 1.000 6.127 67.841 68.666 -99.200 -91.000 PHE 328 1.000 7.943 63.143 66.881 -99.200 -91.000 TYR 331 0.840 3.843 66.992 72.684 -99.200 -91.000 PHE 336 1.000 13.780 63.703 77.103 -99.200 -91.000 PHE 349 1.000 20.646 56.972 77.022 -99.200 -91.000 HIS 359 0.900 11.673 48.097 66.205 -99.200 -91.000 TYR 372 0.840 22.611 56.665 69.032 -99.200 -91.000 TRP 375 1.040 29.369 52.774 78.193 -99.200 -91.000 TRP6 375 1.020 28.023 52.612 80.137 -99.200 -91.000 HIS 395 0.900 13.956 53.119 64.986 -99.200 -91.000 HIS 403 0.900 17.537 51.112 53.169 -99.200 -91.000 PHE 404 1.000 13.091 57.457 48.957 -99.200 -91.000 TYR 408 0.840 14.385 58.129 43.469 -99.200 -91.000 PHE 411 1.000 17.388 50.557 40.213 -99.200 -91.000 TYR 416 0.840 20.321 68.476 42.856 -99.200 -91.000 TYR 418 0.840 16.519 69.628 53.423 -99.200 -91.000 PHE 419 1.000 22.318 67.908 59.787 -99.200 -91.000 PHE 420 1.000 16.188 74.490 58.736 -99.200 -91.000 HIS 422 0.900 19.005 79.936 61.827 -99.200 -91.000 TRP 429 1.040 7.997 74.162 70.232 -99.200 -91.000 TRP6 429 1.020 6.659 72.784 71.620 -99.200 -91.000 TRP 432 1.040 14.502 70.695 76.581 -99.200 -91.000 TRP6 432 1.020 13.709 68.750 75.443 -99.200 -91.000 HIS 437 0.900 9.222 66.053 62.754 -99.200 -91.000 TYR 439 0.840 8.931 74.712 65.106 -99.200 -91.000 PHE 443 1.000 13.962 79.667 58.732 -99.200 -91.000 PHE 445 1.000 4.538 75.936 52.777 -99.200 -91.000 TYR 455 0.840 10.738 83.822 61.301 -99.200 -91.000 HIS 468 0.900 15.573 81.382 42.832 -99.200 -91.000 TYR 469 0.840 19.588 76.494 47.658 -99.200 -91.000 TRP 470 1.040 11.819 73.206 49.300 -99.200 -91.000 TRP6 470 1.020 14.000 72.989 50.209 -99.200 -91.000 PHE 473 1.000 14.006 68.955 42.770 -99.200 -91.000 HIS 483 0.900 24.724 79.142 31.862 -99.200 -91.000 TRP 489 1.040 21.921 70.858 47.404 -99.200 -91.000 TRP6 489 1.020 19.793 71.503 48.214 -99.200 -91.000 PHE 492 1.000 23.351 60.681 48.248 -99.200 -91.000 PHE 499 1.000 25.572 66.081 54.560 -99.200 -91.000 HIS 510 0.900 29.289 69.533 56.173 -99.200 -91.000 PHE 520 1.000 22.849 50.419 66.486 -99.200 -91.000 TRP 521 1.040 19.801 54.032 64.482 -99.200 -91.000 TRP6 521 1.020 18.400 53.047 66.122 -99.200 -91.000 PHE 524 1.000 25.340 44.998 65.252 -99.200 -91.000