============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. HIS 1 0.900 39.062 71.226 33.742 -99.200 -91.000 PHE 4 1.000 45.690 68.160 38.177 -99.200 -91.000 HIS 7 0.900 49.922 64.858 40.674 -99.200 -91.000 PHE 8 1.000 52.400 61.367 47.607 -99.200 -91.000 TYR 10 0.840 45.625 69.262 42.436 -99.200 -91.000 PHE 13 1.000 47.949 72.817 45.177 -99.200 -91.000 HIS 23 0.900 61.019 81.198 46.903 -99.200 -91.000 TYR 29 0.840 69.493 84.885 49.883 -99.200 -91.000 PHE 31 1.000 69.631 93.922 52.415 -99.200 -91.000 HIS 32 0.900 76.593 90.674 52.557 -99.200 -91.000 TYR 48 0.840 60.801 69.919 61.314 -99.200 -91.000 PHE 50 1.000 57.739 73.592 55.905 -99.200 -91.000 TRP 54 1.040 56.776 75.936 46.081 -99.200 -91.000 TRP6 54 1.020 55.367 75.726 44.210 -99.200 -91.000 PHE 65 1.000 65.036 91.000 39.386 -99.200 -91.000 TYR 74 0.840 74.141 75.217 43.206 -99.200 -91.000 TYR 77 0.840 70.253 73.122 44.343 -99.200 -91.000 TYR 80 0.840 72.423 67.644 44.558 -99.200 -91.000 PHE 90 1.000 62.092 68.789 45.625 -99.200 -91.000 HIS 101 0.900 60.876 75.347 21.396 -99.200 -91.000 PHE 116 1.000 63.274 62.853 41.022 -99.200 -91.000 PHE 132 1.000 62.282 88.349 28.625 -99.200 -91.000 HIS 139 0.900 60.493 92.818 29.347 -99.200 -91.000 PHE 146 1.000 52.476 82.484 29.888 -99.200 -91.000 PHE 150 1.000 49.284 77.189 29.240 -99.200 -91.000 TYR 152 0.840 56.051 73.549 20.314 -99.200 -91.000 TYR 158 0.840 49.844 67.103 29.610 -99.200 -91.000 PHE 161 1.000 54.406 59.353 16.621 -99.200 -91.000 HIS 172 0.900 53.313 69.529 10.801 -99.200 -91.000 PHE 187 1.000 49.392 74.644 40.290 -99.200 -91.000 PHE 191 1.000 46.959 90.211 37.005 -99.200 -91.000 TRP 197 1.040 45.253 83.131 28.125 -99.200 -91.000 TRP6 197 1.020 46.927 81.911 29.266 -99.200 -91.000 PHE 198 1.000 45.288 85.373 35.722 -99.200 -91.000 HIS 201 0.900 43.808 79.477 27.947 -99.200 -91.000 TRP 205 1.040 46.803 83.909 39.410 -99.200 -91.000 TRP6 205 1.020 45.493 85.622 40.389 -99.200 -91.000 TYR 206 0.840 49.304 88.767 41.713 -99.200 -91.000 TYR 207 0.840 54.369 88.374 41.174 -99.200 -91.000 HIS 213 0.900 46.615 94.558 47.146 -99.200 -91.000 TRP 221 1.040 41.909 82.593 38.923 -99.200 -91.000 TRP6 221 1.020 42.237 80.756 40.384 -99.200 -91.000 TYR 228 0.840 36.347 81.704 30.841 -99.200 -91.000 HIS 229 0.900 37.427 75.246 32.521 -99.200 -91.000 PHE 233 1.000 40.533 73.762 45.206 -99.200 -91.000 PHE 236 1.000 46.073 83.181 45.203 -99.200 -91.000 HIS 240 0.900 60.452 87.356 50.353 -99.200 -91.000 TYR 258 0.840 52.049 90.164 57.066 -99.200 -91.000 TYR 272 0.840 48.107 85.481 53.602 -99.200 -91.000 HIS 279 0.900 52.154 74.859 49.090 -99.200 -91.000 PHE 281 1.000 56.132 79.538 46.991 -99.200 -91.000 PHE 285 1.000 64.568 83.639 49.566 -99.200 -91.000 HIS 305 0.900 48.770 74.905 65.421 -99.200 -91.000 PHE 306 1.000 48.051 76.812 59.313 -99.200 -91.000