============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 72 rings ring int. center anis. iso. HIS 8 0.900 52.215 89.030 40.198 -99.200 -91.000 TRP 12 1.040 54.593 81.754 33.762 -99.200 -91.000 TRP6 12 1.020 56.668 80.843 34.393 -99.200 -91.000 HIS 13 0.900 50.506 83.047 30.938 -99.200 -91.000 PHE 20 1.000 72.594 80.991 34.183 -99.200 -91.000 HIS 21 0.900 69.825 74.369 40.133 -99.200 -91.000 TYR 22 0.840 79.207 78.517 40.325 -99.200 -91.000 HIS 25 0.900 76.938 70.670 45.191 -99.200 -91.000 PHE 27 1.000 83.682 76.289 42.585 -99.200 -91.000 TYR 32 0.840 73.714 67.368 43.451 -99.200 -91.000 TYR 45 0.840 84.388 78.088 54.712 -99.200 -91.000 PHE 48 1.000 82.182 79.946 45.165 -99.200 -91.000 TRP 58 1.040 77.988 82.481 34.528 -99.200 -91.000 TRP6 58 1.020 77.267 82.269 36.766 -99.200 -91.000 PHE 69 1.000 62.150 83.041 33.152 -99.200 -91.000 HIS 76 0.900 70.474 72.895 45.351 -99.200 -91.000 PHE 80 1.000 79.494 79.797 50.291 -99.200 -91.000 TRP 83 1.040 72.978 87.385 50.205 -99.200 -91.000 TRP6 83 1.020 72.181 85.173 50.541 -99.200 -91.000 TYR 90 0.840 78.650 77.198 54.859 -99.200 -91.000 TRP 97 1.040 86.358 83.985 43.821 -99.200 -91.000 TRP6 97 1.020 84.224 84.983 43.809 -99.200 -91.000 PHE 108 1.000 71.845 85.462 37.537 -99.200 -91.000 TYR 115 0.840 75.185 91.256 28.211 -99.200 -91.000 TYR 122 0.840 66.519 77.003 43.546 -99.200 -91.000 TRP 127 1.040 66.430 69.598 50.585 -99.200 -91.000 TRP6 127 1.020 65.505 67.677 51.620 -99.200 -91.000 HIS 134 0.900 66.905 65.256 55.548 -99.200 -91.000 PHE 136 1.000 60.256 72.846 53.128 -99.200 -91.000 PHE 144 1.000 68.514 71.819 69.415 -99.200 -91.000 TRP 151 1.040 68.477 81.328 64.800 -99.200 -91.000 TRP6 151 1.020 69.608 79.721 63.513 -99.200 -91.000 TYR 152 0.840 66.251 77.052 58.385 -99.200 -91.000 TYR 166 0.840 71.532 91.397 46.186 -99.200 -91.000 TYR 170 0.840 60.298 86.495 34.986 -99.200 -91.000 TRP 172 1.040 62.325 77.427 41.792 -99.200 -91.000 TRP6 172 1.020 63.052 76.987 39.597 -99.200 -91.000 PHE 173 1.000 61.081 81.153 49.003 -99.200 -91.000 TYR 194 0.840 60.723 95.030 52.285 -99.200 -91.000 PHE 200 1.000 55.524 83.324 47.817 -99.200 -91.000 TYR 201 0.840 57.447 77.446 41.585 -99.200 -91.000 HIS 202 0.900 56.339 75.831 45.147 -99.200 -91.000 PHE 209 1.000 56.648 79.886 38.337 -99.200 -91.000 TRP 211 1.040 58.142 70.512 38.203 -99.200 -91.000 TRP6 211 1.020 57.654 68.372 38.988 -99.200 -91.000 TYR 221 0.840 46.913 70.324 23.414 -99.200 -91.000 TRP 224 1.040 42.841 72.986 30.029 -99.200 -91.000 TRP6 224 1.020 41.750 74.013 28.220 -99.200 -91.000 PHE 227 1.000 46.824 73.574 39.810 -99.200 -91.000 HIS 233 0.900 51.870 71.841 50.347 -99.200 -91.000 HIS 234 0.900 51.863 67.318 49.856 -99.200 -91.000 HIS 249 0.900 46.830 66.570 30.638 -99.200 -91.000 TYR 256 0.840 41.529 80.043 43.480 -99.200 -91.000 TRP 257 1.040 46.627 82.872 34.766 -99.200 -91.000 TRP6 257 1.020 45.059 82.457 33.053 -99.200 -91.000 HIS 272 0.900 66.785 65.257 34.774 -99.200 -91.000 TRP 274 1.040 68.029 69.882 37.827 -99.200 -91.000 TRP6 274 1.020 66.828 71.433 36.517 -99.200 -91.000 PHE 275 1.000 73.882 72.038 41.989 -99.200 -91.000 TRP 276 1.040 81.029 71.828 34.872 -99.200 -91.000 TRP6 276 1.020 82.838 70.696 35.899 -99.200 -91.000 TYR 285 0.840 68.018 66.499 27.120 -99.200 -91.000 TYR 293 0.840 60.313 77.003 21.195 -99.200 -91.000 PHE 333 1.000 58.336 77.193 15.262 -99.200 -91.000 TYR 359 0.840 56.395 73.054 12.634 -99.200 -91.000 TYR 375 0.840 43.122 74.222 18.355 -99.200 -91.000 TRP 385 1.040 37.859 75.423 3.098 -99.200 -91.000 TRP6 385 1.020 39.728 76.624 3.873 -99.200 -91.000 HIS 396 0.900 52.278 83.855 25.333 -99.200 -91.000 PHE 402 1.000 49.635 71.528 9.625 -99.200 -91.000 PHE 426 1.000 45.224 80.210 11.643 -99.200 -91.000 TYR 429 0.840 55.306 80.080 11.524 -99.200 -91.000