============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 76 rings ring int. center anis. iso. TYR 3 0.840 6.723 70.606 103.732 -99.200 -91.000 HIS 18 0.900 -1.703 60.801 92.260 -99.200 -91.000 HIS 21 0.900 4.604 62.058 91.507 -99.200 -91.000 PHE 27 1.000 9.245 73.001 91.970 -99.200 -91.000 HIS 29 0.900 10.449 71.357 102.908 -99.200 -91.000 PHE 35 1.000 15.469 69.510 92.690 -99.200 -91.000 TRP 39 1.040 27.249 65.350 95.873 -99.200 -91.000 TRP6 39 1.020 29.079 66.683 95.227 -99.200 -91.000 PHE 41 1.000 25.765 65.677 83.966 -99.200 -91.000 HIS 44 0.900 32.295 63.274 80.240 -99.200 -91.000 TYR 54 0.840 31.109 80.231 78.373 -99.200 -91.000 PHE 77 1.000 32.777 80.775 89.873 -99.200 -91.000 HIS 83 0.900 25.513 97.532 89.627 -99.200 -91.000 PHE 99 1.000 32.060 83.619 82.158 -99.200 -91.000 TYR 103 0.840 20.772 97.215 84.375 -99.200 -91.000 HIS 104 0.900 24.141 98.855 85.866 -99.200 -91.000 TRP 106 1.040 29.940 96.349 88.046 -99.200 -91.000 TRP6 106 1.020 29.689 95.718 90.314 -99.200 -91.000 PHE 108 1.000 30.975 89.693 88.054 -99.200 -91.000 PHE 119 1.000 34.108 105.031 82.008 -99.200 -91.000 TYR 124 0.840 31.528 101.642 92.163 -99.200 -91.000 PHE 144 1.000 31.163 57.328 89.130 -99.200 -91.000 HIS 145 0.900 35.477 56.708 87.330 -99.200 -91.000 PHE 147 1.000 29.525 60.629 82.627 -99.200 -91.000 TYR 149 0.840 26.885 63.733 88.843 -99.200 -91.000 PHE 152 1.000 23.496 75.890 94.216 -99.200 -91.000 TYR 162 0.840 24.252 62.170 96.464 -99.200 -91.000 TRP 168 1.040 30.669 46.249 92.915 -99.200 -91.000 TRP6 168 1.020 29.190 44.784 91.823 -99.200 -91.000 TYR 169 0.840 24.942 47.042 91.479 -99.200 -91.000 PHE 174 1.000 28.920 56.287 84.226 -99.200 -91.000 HIS 176 0.900 37.153 48.902 86.451 -99.200 -91.000 TRP 195 1.040 11.468 67.060 91.029 -99.200 -91.000 TRP6 195 1.020 12.746 65.423 92.155 -99.200 -91.000 PHE 202 1.000 14.740 57.265 81.968 -99.200 -91.000 TYR 207 0.840 4.121 45.404 86.562 -99.200 -91.000 HIS 208 0.900 8.336 51.955 81.790 -99.200 -91.000 TRP 211 1.040 -0.205 47.981 78.671 -99.200 -91.000 TRP6 211 1.020 -1.075 46.261 77.310 -99.200 -91.000 HIS 213 0.900 8.734 52.852 76.506 -99.200 -91.000 PHE 224 1.000 16.747 45.345 76.373 -99.200 -91.000 TYR 246 0.840 24.441 59.146 101.567 -99.200 -91.000 TRP 254 1.040 22.073 39.394 84.920 -99.200 -91.000 TRP6 254 1.020 24.140 40.263 85.656 -99.200 -91.000 TYR 257 0.840 27.756 47.165 74.531 -99.200 -91.000 HIS 261 0.900 21.175 52.548 70.671 -99.200 -91.000 PHE 272 1.000 33.348 48.943 71.164 -99.200 -91.000 TYR 292 0.840 31.652 47.005 78.711 -99.200 -91.000 HIS 295 0.900 19.114 49.147 78.903 -99.200 -91.000 PHE 301 1.000 17.287 61.620 96.170 -99.200 -91.000 PHE 313 1.000 24.364 61.509 82.091 -99.200 -91.000 TRP 316 1.040 14.728 62.795 84.910 -99.200 -91.000 TRP6 316 1.020 13.927 62.232 82.759 -99.200 -91.000 TRP 327 1.040 18.399 70.640 80.083 -99.200 -91.000 TRP6 327 1.020 20.405 71.776 80.559 -99.200 -91.000 TYR 329 0.840 23.889 66.690 78.091 -99.200 -91.000 PHE 352 1.000 14.347 56.120 75.809 -99.200 -91.000 PHE 357 1.000 11.248 54.729 67.692 -99.200 -91.000 TRP 358 1.040 12.321 52.987 71.961 -99.200 -91.000 TRP6 358 1.020 12.407 51.002 73.238 -99.200 -91.000 TYR 376 0.840 -10.943 68.014 98.107 -99.200 -91.000 PHE 389 1.000 8.238 45.466 102.537 -99.200 -91.000 TYR 394 0.840 23.254 46.455 103.372 -99.200 -91.000 TYR 399 0.840 24.976 40.078 91.566 -99.200 -91.000 TYR 413 0.840 8.824 52.741 91.077 -99.200 -91.000 PHE 416 1.000 13.592 59.143 93.542 -99.200 -91.000 TYR 417 0.840 9.092 58.269 95.440 -99.200 -91.000 TYR 420 0.840 10.448 63.474 98.076 -99.200 -91.000 HIS 423 0.900 18.446 64.324 101.619 -99.200 -91.000 TRP 429 1.040 23.954 66.850 103.129 -99.200 -91.000 TRP6 429 1.020 23.350 64.759 102.210 -99.200 -91.000 PHE 432 1.000 19.726 61.271 103.912 -99.200 -91.000 HIS 434 0.900 18.814 60.655 114.845 -99.200 -91.000 TRP 439 1.040 21.093 52.520 104.471 -99.200 -91.000 TRP6 439 1.020 21.000 51.445 102.373 -99.200 -91.000 HIS 440 0.900 21.317 47.522 106.275 -99.200 -91.000