============================================================================= 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. TYR 9 0.840 52.449 -36.728 14.314 -99.200 -91.000 HIS 24 0.900 69.497 -13.716 2.297 -99.200 -91.000 TRP 25 1.040 75.956 -16.321 -0.750 -99.200 -91.000 TRP6 25 1.020 76.773 -15.884 -2.923 -99.200 -91.000 PHE 26 1.000 72.048 -14.021 6.127 -99.200 -91.000 HIS 33 0.900 68.308 -4.157 11.072 -99.200 -91.000 HIS 40 0.900 61.541 -12.856 -3.173 -99.200 -91.000 PHE 42 1.000 63.445 -16.729 7.197 -99.200 -91.000 TYR 52 0.840 58.936 -23.567 -1.720 -99.200 -91.000 PHE 53 1.000 63.344 -29.735 4.242 -99.200 -91.000 PHE 58 1.000 79.756 -15.071 5.606 -99.200 -91.000 TRP 67 1.040 89.518 -7.739 -4.112 -99.200 -91.000 TRP6 67 1.020 87.556 -6.955 -3.070 -99.200 -91.000 TRP 75 1.040 90.350 -12.623 9.653 -99.200 -91.000 TRP6 75 1.020 88.850 -13.568 8.104 -99.200 -91.000 PHE 77 1.000 81.851 -5.810 13.565 -99.200 -91.000 PHE 97 1.000 71.510 -24.581 7.588 -99.200 -91.000 PHE 107 1.000 75.922 -20.317 -4.250 -99.200 -91.000 PHE 111 1.000 72.761 -23.046 -7.206 -99.200 -91.000 TRP 114 1.040 71.888 -28.138 0.586 -99.200 -91.000 TRP6 114 1.020 72.532 -25.959 1.228 -99.200 -91.000 PHE 121 1.000 72.994 -12.740 -5.292 -99.200 -91.000 TYR 128 0.840 85.798 -11.978 -3.850 -99.200 -91.000 HIS 150 0.900 64.746 -8.499 -2.964 -99.200 -91.000 HIS 153 0.900 76.436 -2.570 2.094 -99.200 -91.000 TYR 156 0.840 68.704 7.756 -2.392 -99.200 -91.000 TYR 173 0.840 77.296 15.285 -0.161 -99.200 -91.000 PHE 176 1.000 74.827 10.391 -4.490 -99.200 -91.000 TYR 214 0.840 76.896 -27.298 5.448 -99.200 -91.000 PHE 234 1.000 84.601 0.701 18.627 -99.200 -91.000 TRP 254 1.040 75.933 14.577 19.495 -99.200 -91.000 TRP6 254 1.020 75.936 12.674 18.097 -99.200 -91.000 PHE 258 1.000 77.506 14.182 13.171 -99.200 -91.000 TYR 278 0.840 78.435 -2.296 15.016 -99.200 -91.000 PHE 281 1.000 82.137 -7.338 8.659 -99.200 -91.000 PHE 289 1.000 72.506 6.201 11.475 -99.200 -91.000 HIS 303 0.900 66.561 19.650 9.819 -99.200 -91.000 TRP 316 1.040 79.728 13.547 2.460 -99.200 -91.000 TRP6 316 1.020 80.850 14.259 0.519 -99.200 -91.000 PHE 319 1.000 80.436 11.612 -4.389 -99.200 -91.000 TYR 320 0.840 83.689 9.047 -1.012 -99.200 -91.000 TYR 321 0.840 79.001 1.162 -0.944 -99.200 -91.000 PHE 330 1.000 86.062 4.935 -6.094 -99.200 -91.000 TYR 338 0.840 85.150 8.089 -10.768 -99.200 -91.000 TRP 344 1.040 100.777 8.992 -5.420 -99.200 -91.000 TRP6 344 1.020 100.412 10.881 -4.035 -99.200 -91.000 HIS 347 0.900 111.878 6.641 2.385 -99.200 -91.000 HIS 350 0.900 110.709 8.607 5.081 -99.200 -91.000 TRP 354 1.040 101.192 6.854 7.758 -99.200 -91.000 TRP6 354 1.020 99.684 5.212 6.970 -99.200 -91.000 HIS 356 0.900 104.546 -1.849 11.734 -99.200 -91.000 TYR 361 0.840 106.148 15.114 12.131 -99.200 -91.000 PHE 363 1.000 96.568 14.520 15.674 -99.200 -91.000 TRP 376 1.040 85.682 4.204 14.253 -99.200 -91.000 TRP6 376 1.020 85.856 6.132 15.603 -99.200 -91.000 HIS 378 0.900 86.453 12.237 14.151 -99.200 -91.000 HIS 379 0.900 86.088 11.840 7.532 -99.200 -91.000 HIS 383 0.900 89.687 14.417 6.265 -99.200 -91.000 PHE 388 1.000 103.603 12.333 8.623 -99.200 -91.000 TRP 395 1.040 105.425 12.690 -3.885 -99.200 -91.000 TRP6 395 1.020 103.763 14.352 -4.148 -99.200 -91.000 TRP 398 1.040 95.687 7.145 -4.269 -99.200 -91.000 TRP6 398 1.020 94.046 5.479 -4.584 -99.200 -91.000 PHE 405 1.000 93.504 4.540 7.132 -99.200 -91.000 TRP 414 1.040 87.131 -2.078 -3.741 -99.200 -91.000 TRP6 414 1.020 85.859 -1.176 -5.509 -99.200 -91.000 TRP 421 1.040 93.326 5.595 2.247 -99.200 -91.000 TRP6 421 1.020 95.302 6.566 3.109 -99.200 -91.000 TRP 423 1.040 88.206 14.808 0.429 -99.200 -91.000 TRP6 423 1.020 86.120 15.476 -0.435 -99.200 -91.000 PHE 429 1.000 85.677 11.304 -6.052 -99.200 -91.000 PHE 430 1.000 90.849 18.894 -0.595 -99.200 -91.000 HIS 431 0.900 90.116 17.783 -7.778 -99.200 -91.000 TYR 433 0.840 97.453 21.593 -5.435 -99.200 -91.000 PHE 434 1.000 98.459 27.618 -0.126 -99.200 -91.000 TYR 437 0.840 93.543 17.783 7.233 -99.200 -91.000 PHE 442 1.000 92.944 18.287 12.021 -99.200 -91.000 HIS 451 0.900 94.132 15.227 28.829 -99.200 -91.000 TYR 452 0.840 94.103 9.970 19.838 -99.200 -91.000 TYR 456 0.840 94.921 5.345 21.798 -99.200 -91.000 TYR 463 0.840 108.568 14.788 25.767 -99.200 -91.000 TYR 469 0.840 99.315 18.028 20.132 -99.200 -91.000 TRP 472 1.040 110.360 18.841 16.331 -99.200 -91.000 TRP6 472 1.020 108.526 17.399 15.929 -99.200 -91.000 TYR 482 0.840 109.994 17.319 29.643 -99.200 -91.000 TYR 490 0.840 107.768 9.493 19.552 -99.200 -91.000 HIS 492 0.900 116.536 11.436 16.923 -99.200 -91.000 HIS 497 0.900 103.458 19.672 7.891 -99.200 -91.000 HIS 501 0.900 103.713 22.546 4.658 -99.200 -91.000 TYR 512 0.840 95.748 18.659 -8.705 -99.200 -91.000