============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 86 rings ring int. center anis. iso. TRP 4 1.040 108.431 130.053 30.690 -99.200 -91.000 TRP6 4 1.020 109.920 128.706 31.951 -99.200 -91.000 HIS 18 0.900 114.135 154.798 35.529 -99.200 -91.000 PHE 24 1.000 106.469 152.801 26.379 -99.200 -91.000 TYR 25 0.840 102.456 158.676 23.631 -99.200 -91.000 HIS 28 0.900 101.016 150.666 13.539 -99.200 -91.000 PHE 45 1.000 101.225 148.728 18.100 -99.200 -91.000 TYR 48 0.840 101.361 142.227 25.010 -99.200 -91.000 HIS 49 0.900 99.979 152.372 27.838 -99.200 -91.000 TYR 51 0.840 97.939 141.838 29.195 -99.200 -91.000 PHE 53 1.000 103.428 151.911 31.229 -99.200 -91.000 PHE 73 1.000 91.246 133.906 10.368 -99.200 -91.000 TYR 82 0.840 110.813 138.738 19.513 -99.200 -91.000 TRP 99 1.040 101.689 136.015 11.485 -99.200 -91.000 TRP6 99 1.020 99.451 136.303 12.231 -99.200 -91.000 PHE 108 1.000 108.970 147.451 25.769 -99.200 -91.000 TYR 113 0.840 113.200 146.139 36.376 -99.200 -91.000 TYR 117 0.840 112.809 153.946 46.686 -99.200 -91.000 PHE 120 1.000 104.945 151.213 35.740 -99.200 -91.000 PHE 133 1.000 111.258 121.578 17.950 -99.200 -91.000 HIS 135 0.900 100.942 121.888 16.041 -99.200 -91.000 HIS 145 0.900 83.938 117.304 33.234 -99.200 -91.000 TYR 146 0.840 79.686 124.551 27.190 -99.200 -91.000 PHE 161 1.000 99.049 136.698 29.483 -99.200 -91.000 PHE 164 1.000 102.123 126.273 25.109 -99.200 -91.000 HIS 168 0.900 94.419 118.528 19.075 -99.200 -91.000 TRP 169 1.040 87.179 123.568 20.964 -99.200 -91.000 TRP6 169 1.020 86.114 125.559 20.229 -99.200 -91.000 HIS 170 0.900 89.188 115.128 21.322 -99.200 -91.000 PHE 177 1.000 78.791 116.873 17.305 -99.200 -91.000 TYR 179 0.840 80.467 122.659 15.011 -99.200 -91.000 PHE 184 1.000 74.514 116.914 8.307 -99.200 -91.000 TYR 193 0.840 78.018 116.513 29.010 -99.200 -91.000 HIS 197 0.900 75.831 122.373 30.103 -99.200 -91.000 TYR 199 0.840 81.908 125.108 23.182 -99.200 -91.000 TYR 210 0.840 90.288 136.851 23.575 -99.200 -91.000 PHE 222 1.000 84.174 119.200 14.539 -99.200 -91.000 HIS 227 0.900 87.877 108.349 21.934 -99.200 -91.000 TRP 231 1.040 80.526 112.544 16.346 -99.200 -91.000 TRP6 231 1.020 81.278 113.416 14.270 -99.200 -91.000 TYR 243 0.840 73.351 93.499 15.167 -99.200 -91.000 PHE 249 1.000 73.286 102.206 18.228 -99.200 -91.000 TYR 260 0.840 82.631 106.348 3.721 -99.200 -91.000 PHE 262 1.000 77.171 113.190 9.596 -99.200 -91.000 PHE 266 1.000 80.622 117.552 11.183 -99.200 -91.000 PHE 267 1.000 85.240 115.904 8.746 -99.200 -91.000 PHE 274 1.000 86.250 125.123 13.846 -99.200 -91.000 PHE 278 1.000 98.077 121.429 8.202 -99.200 -91.000 HIS 280 0.900 94.277 115.501 15.422 -99.200 -91.000 PHE 288 1.000 90.269 97.510 14.632 -99.200 -91.000 TRP 291 1.040 83.619 99.071 12.747 -99.200 -91.000 TRP6 291 1.020 85.695 99.969 12.038 -99.200 -91.000 PHE 300 1.000 82.600 97.678 2.821 -99.200 -91.000 PHE 306 1.000 89.195 96.027 3.092 -99.200 -91.000 PHE 310 1.000 86.868 93.370 11.701 -99.200 -91.000 PHE 316 1.000 86.396 101.425 2.152 -99.200 -91.000 TYR 317 0.840 85.826 106.583 8.924 -99.200 -91.000 TRP 335 1.040 94.216 111.677 18.037 -99.200 -91.000 TRP6 335 1.020 95.631 113.066 19.337 -99.200 -91.000 PHE 339 1.000 103.575 105.861 10.008 -99.200 -91.000 TRP 354 1.040 97.812 108.731 20.776 -99.200 -91.000 TRP6 354 1.020 97.059 107.399 22.588 -99.200 -91.000 TYR 359 0.840 108.407 110.106 23.714 -99.200 -91.000 PHE 371 1.000 103.276 109.884 5.605 -99.200 -91.000 TRP 379 1.040 105.811 117.537 26.905 -99.200 -91.000 TRP6 379 1.020 106.641 118.001 24.739 -99.200 -91.000 TYR 380 0.840 98.241 112.134 26.422 -99.200 -91.000 TYR 386 0.840 103.548 115.500 46.881 -99.200 -91.000 TRP 390 1.040 108.369 122.666 37.724 -99.200 -91.000 TRP6 390 1.020 110.357 123.432 36.672 -99.200 -91.000 TYR 393 0.840 104.378 117.390 32.427 -99.200 -91.000 TYR 394 0.840 112.886 123.595 31.283 -99.200 -91.000 PHE 401 1.000 113.152 111.790 16.133 -99.200 -91.000 PHE 411 1.000 109.414 116.902 17.271 -99.200 -91.000 TRP 419 1.040 93.789 113.938 26.238 -99.200 -91.000 TRP6 419 1.020 92.426 113.841 24.307 -99.200 -91.000 TYR 422 0.840 89.238 111.530 35.945 -99.200 -91.000 TRP 433 1.040 97.646 128.098 31.824 -99.200 -91.000 TRP6 433 1.020 99.058 127.978 29.918 -99.200 -91.000 TRP 444 1.040 110.442 131.111 21.674 -99.200 -91.000 TRP6 444 1.020 108.999 132.174 20.119 -99.200 -91.000 TYR 456 0.840 111.845 126.861 42.103 -99.200 -91.000 HIS 462 0.900 105.717 133.231 32.252 -99.200 -91.000 TYR 477 0.840 109.162 123.500 47.727 -99.200 -91.000 TYR 480 0.840 106.733 136.477 49.329 -99.200 -91.000 HIS 483 0.900 99.018 138.541 45.691 -99.200 -91.000