============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 82 rings ring int. center anis. iso. TYR 3 0.840 40.527 47.740 61.081 -99.200 -91.000 PHE 7 1.000 44.829 52.728 53.878 -99.200 -91.000 PHE 35 1.000 30.466 65.693 55.035 -99.200 -91.000 TRP 41 1.040 38.142 54.567 51.588 -99.200 -91.000 TRP6 41 1.020 36.594 52.967 52.375 -99.200 -91.000 PHE 42 1.000 45.984 57.853 56.369 -99.200 -91.000 TYR 51 0.840 37.193 83.181 62.595 -99.200 -91.000 PHE 61 1.000 45.967 91.205 48.080 -99.200 -91.000 TRP 66 1.040 56.490 84.515 48.438 -99.200 -91.000 TRP6 66 1.020 56.209 82.312 49.134 -99.200 -91.000 PHE 67 1.000 51.898 80.078 43.143 -99.200 -91.000 PHE 68 1.000 48.905 84.306 41.898 -99.200 -91.000 TRP 73 1.040 62.517 86.530 37.804 -99.200 -91.000 TRP6 73 1.020 63.133 88.543 36.753 -99.200 -91.000 PHE 74 1.000 60.011 80.972 39.163 -99.200 -91.000 TRP 75 1.040 53.541 82.198 33.521 -99.200 -91.000 TRP6 75 1.020 52.925 81.244 31.439 -99.200 -91.000 TYR 76 0.840 61.294 89.294 32.147 -99.200 -91.000 TRP 80 1.040 56.439 87.496 28.228 -99.200 -91.000 TRP6 80 1.020 55.569 87.953 30.386 -99.200 -91.000 PHE 85 1.000 55.389 78.951 34.395 -99.200 -91.000 PHE 90 1.000 60.642 71.167 39.678 -99.200 -91.000 PHE 91 1.000 66.291 73.178 34.797 -99.200 -91.000 PHE 92 1.000 61.394 79.364 34.088 -99.200 -91.000 TYR 101 0.840 71.753 97.716 43.449 -99.200 -91.000 PHE 105 1.000 63.754 98.050 52.014 -99.200 -91.000 TRP 115 1.040 64.994 87.738 47.065 -99.200 -91.000 TRP6 115 1.020 65.412 88.880 49.099 -99.200 -91.000 PHE 120 1.000 55.226 94.482 52.464 -99.200 -91.000 PHE 121 1.000 53.142 91.853 47.911 -99.200 -91.000 PHE 123 1.000 58.242 90.530 58.476 -99.200 -91.000 TRP 127 1.040 56.587 87.750 61.162 -99.200 -91.000 TRP6 127 1.020 56.993 86.791 63.301 -99.200 -91.000 TRP 129 1.040 48.766 80.409 58.835 -99.200 -91.000 TRP6 129 1.020 46.917 80.448 57.407 -99.200 -91.000 TRP 130 1.040 53.076 83.188 65.777 -99.200 -91.000 TRP6 130 1.020 52.714 84.903 67.341 -99.200 -91.000 TYR 134 0.840 48.128 84.218 71.598 -99.200 -91.000 HIS 145 0.900 50.231 74.055 74.917 -99.200 -91.000 TRP 148 1.040 53.512 80.089 73.236 -99.200 -91.000 TRP6 148 1.020 53.829 82.364 72.604 -99.200 -91.000 PHE 150 1.000 53.597 79.384 61.903 -99.200 -91.000 TRP 155 1.040 65.406 80.460 65.694 -99.200 -91.000 TRP6 155 1.020 66.342 82.582 66.017 -99.200 -91.000 TRP 157 1.040 60.567 82.761 56.509 -99.200 -91.000 TRP6 157 1.020 59.280 84.364 57.678 -99.200 -91.000 PHE 162 1.000 62.594 88.639 55.680 -99.200 -91.000 TRP 171 1.040 67.845 93.730 51.551 -99.200 -91.000 TRP6 171 1.020 66.819 92.815 53.475 -99.200 -91.000 TYR 177 0.840 61.389 84.523 47.587 -99.200 -91.000 PHE 180 1.000 66.129 71.427 39.506 -99.200 -91.000 HIS 182 0.900 64.944 75.508 47.979 -99.200 -91.000 TRP 185 1.040 71.363 80.778 49.601 -99.200 -91.000 TRP6 185 1.020 71.104 80.163 51.842 -99.200 -91.000 PHE 189 1.000 74.702 79.220 55.089 -99.200 -91.000 HIS 193 0.900 78.790 80.210 55.826 -99.200 -91.000 PHE 197 1.000 77.281 66.162 56.694 -99.200 -91.000 TYR 198 0.840 84.178 69.007 59.498 -99.200 -91.000 PHE 201 1.000 74.266 75.668 68.461 -99.200 -91.000 HIS 202 0.900 73.733 70.529 59.217 -99.200 -91.000 PHE 208 1.000 67.020 67.920 69.279 -99.200 -91.000 TYR 210 0.840 68.994 61.522 60.611 -99.200 -91.000 PHE 216 1.000 53.362 61.892 64.604 -99.200 -91.000 HIS 219 0.900 52.033 59.253 70.303 -99.200 -91.000 PHE 229 1.000 43.840 46.679 74.422 -99.200 -91.000 PHE 251 1.000 56.424 47.942 72.611 -99.200 -91.000 TRP 252 1.040 56.833 52.464 73.734 -99.200 -91.000 TRP6 252 1.020 58.566 52.062 72.217 -99.200 -91.000 TRP 254 1.040 56.920 45.099 80.863 -99.200 -91.000 TRP6 254 1.020 55.153 43.626 80.375 -99.200 -91.000 PHE 258 1.000 63.186 55.886 78.574 -99.200 -91.000 HIS 266 0.900 50.058 63.407 72.968 -99.200 -91.000 TRP 268 1.040 59.257 62.359 76.440 -99.200 -91.000 TRP6 268 1.020 61.560 62.513 76.614 -99.200 -91.000 TRP 271 1.040 59.592 70.961 74.908 -99.200 -91.000 TRP6 271 1.020 60.750 72.954 74.580 -99.200 -91.000 TRP 294 1.040 79.802 76.348 61.224 -99.200 -91.000 TRP6 294 1.020 79.488 76.797 63.508 -99.200 -91.000 TYR 295 0.840 88.985 70.947 59.271 -99.200 -91.000 TRP 297 1.040 83.635 77.474 66.640 -99.200 -91.000 TRP6 297 1.020 82.518 75.717 67.777 -99.200 -91.000 HIS 301 0.900 86.021 77.370 69.513 -99.200 -91.000