============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. PHE 4 1.000 84.429 78.732 200.333 -99.200 -91.000 PHE 41 1.000 104.901 81.177 195.521 -99.200 -91.000 TYR 47 0.840 103.844 89.503 195.135 -99.200 -91.000 TYR 75 0.840 108.958 67.256 185.431 -99.200 -91.000 HIS 76 0.900 109.764 62.150 183.699 -99.200 -91.000 HIS 77 0.900 99.602 62.210 181.250 -99.200 -91.000 PHE 80 1.000 105.245 68.370 182.469 -99.200 -91.000 HIS 86 0.900 98.144 76.100 177.549 -99.200 -91.000 PHE 87 1.000 101.817 75.429 184.812 -99.200 -91.000 PHE 105 1.000 107.388 82.643 199.729 -99.200 -91.000 HIS 110 0.900 111.074 79.006 199.690 -99.200 -91.000 PHE 112 1.000 106.240 76.757 198.145 -99.200 -91.000 PHE 121 1.000 92.517 80.822 193.990 -99.200 -91.000 TRP 147 1.040 88.921 67.200 182.584 -99.200 -91.000 TRP6 147 1.020 90.954 67.655 183.726 -99.200 -91.000 TYR 148 0.840 90.740 67.576 189.271 -99.200 -91.000 TYR 154 0.840 91.209 59.516 197.866 -99.200 -91.000 TYR 181 0.840 67.525 73.517 184.528 -99.200 -91.000 PHE 184 1.000 66.546 79.927 188.366 -99.200 -91.000 PHE 200 1.000 72.403 71.501 182.986 -99.200 -91.000 HIS 205 0.900 92.592 79.775 180.897 -99.200 -91.000 TYR 208 0.840 82.740 70.898 174.149 -99.200 -91.000 PHE 215 1.000 67.738 68.868 185.881 -99.200 -91.000 HIS 230 0.900 94.671 68.116 176.740 -99.200 -91.000 PHE 231 1.000 86.798 72.873 171.763 -99.200 -91.000 PHE 236 1.000 88.440 79.161 170.482 -99.200 -91.000 HIS 243 0.900 97.359 85.639 162.319 -99.200 -91.000 PHE 244 1.000 97.598 89.163 165.639 -99.200 -91.000 PHE 248 1.000 102.590 91.334 165.729 -99.200 -91.000 TYR 252 0.840 104.833 95.603 163.170 -99.200 -91.000 TYR 263 0.840 104.333 83.441 172.990 -99.200 -91.000 PHE 285 1.000 97.131 91.729 169.028 -99.200 -91.000 PHE 336 1.000 63.365 73.187 177.739 -99.200 -91.000 PHE 357 1.000 73.080 68.802 172.782 -99.200 -91.000 PHE 377 1.000 70.542 72.650 197.745 -99.200 -91.000 HIS 382 0.900 78.047 66.295 202.183 -99.200 -91.000 PHE 391 1.000 67.843 68.782 192.941 -99.200 -91.000 PHE 393 1.000 73.851 65.995 194.007 -99.200 -91.000 HIS 397 0.900 81.470 53.780 189.344 -99.200 -91.000 TYR 399 0.840 86.454 55.550 183.821 -99.200 -91.000 TYR 403 0.840 85.826 47.673 196.549 -99.200 -91.000 TRP 405 1.040 87.614 37.902 198.375 -99.200 -91.000 TRP6 405 1.020 86.009 39.048 197.067 -99.200 -91.000 HIS 414 0.900 88.133 38.169 190.210 -99.200 -91.000 PHE 418 1.000 80.836 50.460 194.506 -99.200 -91.000 PHE 424 1.000 79.858 59.892 191.616 -99.200 -91.000 PHE 438 1.000 89.558 40.166 205.237 -99.200 -91.000 TYR 444 0.840 89.952 52.639 187.714 -99.200 -91.000 TRP 461 1.040 90.647 49.866 202.146 -99.200 -91.000 TRP6 461 1.020 89.925 49.616 199.896 -99.200 -91.000 HIS 489 0.900 85.406 53.622 193.237 -99.200 -91.000 TYR 495 0.840 79.170 43.729 210.755 -99.200 -91.000 HIS 513 0.900 98.017 50.951 203.276 -99.200 -91.000 PHE 515 1.000 95.656 57.150 193.757 -99.200 -91.000 TYR 552 0.840 96.864 111.450 212.839 -99.200 -91.000 TYR 554 0.840 100.979 113.029 202.990 -99.200 -91.000 TYR 564 0.840 91.638 119.275 214.115 -99.200 -91.000 PHE 567 1.000 88.437 125.050 218.047 -99.200 -91.000 TRP 586 1.040 111.420 107.006 210.919 -99.200 -91.000 TRP6 586 1.020 109.539 105.562 210.800 -99.200 -91.000 TYR 588 0.840 109.700 110.659 201.287 -99.200 -91.000 PHE 592 1.000 111.746 102.951 200.623 -99.200 -91.000 TYR 599 0.840 106.250 101.610 209.066 -99.200 -91.000 TYR 603 0.840 97.751 106.923 214.097 -99.200 -91.000 TYR 617 0.840 86.317 120.863 214.588 -99.200 -91.000