============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. HIS 4 0.900 37.677 61.732 43.254 -99.200 -91.000 TRP 17 1.040 37.180 57.662 37.228 -99.200 -91.000 TRP6 17 1.020 36.008 59.660 37.780 -99.200 -91.000 TYR 20 0.840 39.586 57.502 44.629 -99.200 -91.000 TYR 21 0.840 33.420 58.016 43.659 -99.200 -91.000 PHE 25 1.000 35.013 49.430 37.683 -99.200 -91.000 TRP 28 1.040 30.744 52.524 33.338 -99.200 -91.000 TRP6 28 1.020 32.767 51.299 33.059 -99.200 -91.000 TRP 51 1.040 19.295 56.125 6.010 -99.200 -91.000 TRP6 51 1.020 18.997 54.575 7.788 -99.200 -91.000 TYR 54 0.840 25.167 59.279 5.229 -99.200 -91.000 PHE 56 1.000 23.882 55.886 9.895 -99.200 -91.000 TYR 60 0.840 20.436 52.188 12.133 -99.200 -91.000 HIS 66 0.900 26.036 54.183 27.849 -99.200 -91.000 TYR 67 0.840 32.091 45.311 28.551 -99.200 -91.000 TYR 68 0.840 29.010 44.566 24.603 -99.200 -91.000 TRP 95 1.040 38.311 57.868 16.958 -99.200 -91.000 TRP6 95 1.020 38.383 55.532 17.371 -99.200 -91.000 TYR 114 0.840 38.154 64.497 18.944 -99.200 -91.000 PHE 115 1.000 35.291 67.782 16.898 -99.200 -91.000 TRP 119 1.040 37.113 55.776 13.668 -99.200 -91.000 TRP6 119 1.020 37.690 53.576 12.996 -99.200 -91.000 TYR 122 0.840 43.027 61.828 17.528 -99.200 -91.000 TYR 133 0.840 38.190 62.938 32.229 -99.200 -91.000 HIS 136 0.900 29.935 61.165 37.638 -99.200 -91.000 TYR 149 0.840 29.554 67.689 20.838 -99.200 -91.000 PHE 159 1.000 16.508 74.360 25.387 -99.200 -91.000 PHE 162 1.000 26.314 69.707 32.819 -99.200 -91.000 HIS 167 0.900 22.397 67.240 40.702 -99.200 -91.000 HIS 179 0.900 22.077 58.286 24.044 -99.200 -91.000 PHE 182 1.000 26.243 63.091 14.804 -99.200 -91.000 TYR 183 0.840 25.889 70.833 10.807 -99.200 -91.000 PHE 184 1.000 30.821 64.122 11.674 -99.200 -91.000 TRP 189 1.040 41.942 73.749 12.290 -99.200 -91.000 TRP6 189 1.020 43.651 73.469 13.898 -99.200 -91.000 TRP 206 1.040 20.175 71.021 18.895 -99.200 -91.000 TRP6 206 1.020 20.775 70.555 21.139 -99.200 -91.000 TYR 218 0.840 21.661 74.918 11.606 -99.200 -91.000 TYR 219 0.840 20.838 69.894 9.389 -99.200 -91.000 PHE 224 1.000 25.358 69.357 6.169 -99.200 -91.000 TRP 227 1.040 23.097 60.045 1.110 -99.200 -91.000 TRP6 227 1.020 21.667 60.311 3.002 -99.200 -91.000 HIS 229 0.900 18.520 57.927 -2.208 -99.200 -91.000 HIS 241 0.900 22.508 59.459 17.980 -99.200 -91.000 TRP 244 1.040 18.130 66.902 26.142 -99.200 -91.000 TRP6 244 1.020 17.978 69.053 25.128 -99.200 -91.000 TYR 247 0.840 13.803 64.337 28.371 -99.200 -91.000 HIS 252 0.900 7.017 59.984 31.191 -99.200 -91.000 HIS 263 0.900 16.723 55.116 29.761 -99.200 -91.000 TYR 266 0.840 18.200 59.130 42.834 -99.200 -91.000 TYR 274 0.840 25.078 53.129 47.476 -99.200 -91.000 HIS 277 0.900 26.456 55.498 37.929 -99.200 -91.000 HIS 294 0.900 3.334 56.507 35.554 -99.200 -91.000 PHE 309 1.000 8.260 48.466 18.547 -99.200 -91.000 PHE 314 1.000 -1.057 51.704 10.304 -99.200 -91.000 PHE 320 1.000 11.909 55.671 6.989 -99.200 -91.000 HIS 327 0.900 15.098 58.320 -1.706 -99.200 -91.000 HIS 349 0.900 6.912 68.219 -2.373 -99.200 -91.000 HIS 352 0.900 11.736 70.185 3.066 -99.200 -91.000 TRP 355 1.040 14.858 66.963 9.113 -99.200 -91.000 TRP6 355 1.020 16.897 66.320 10.120 -99.200 -91.000 HIS 364 0.900 16.876 52.563 17.395 -99.200 -91.000 PHE 367 1.000 8.579 52.817 21.647 -99.200 -91.000 PHE 368 1.000 7.890 55.651 27.836 -99.200 -91.000 HIS 369 0.900 12.961 58.448 25.291 -99.200 -91.000 TYR 399 0.840 11.112 62.817 -19.605 -99.200 -91.000 TYR 404 0.840 9.592 52.353 -12.386 -99.200 -91.000 PHE 409 1.000 11.418 49.513 -0.983 -99.200 -91.000 PHE 426 1.000 31.560 48.457 0.760 -99.200 -91.000 PHE 433 1.000 40.262 48.367 11.115 -99.200 -91.000 TRP 441 1.040 44.762 51.328 15.233 -99.200 -91.000 TRP6 441 1.020 42.543 51.769 14.522 -99.200 -91.000 TYR 465 0.840 31.390 42.687 10.288 -99.200 -91.000 TYR 466 0.840 32.702 39.798 14.159 -99.200 -91.000