============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. PHE 1 1.000 15.892 -0.796 13.001 -99.200 -91.000 PHE 2 1.000 16.123 -3.390 21.553 -99.200 -91.000 TYR 12 0.840 4.540 -8.922 19.739 -99.200 -91.000 TYR 17 0.840 -1.918 -13.952 33.273 -99.200 -91.000 PHE 22 1.000 -7.739 -5.516 33.527 -99.200 -91.000 PHE 25 1.000 -7.218 -4.733 41.301 -99.200 -91.000 TRP 26 1.040 -8.000 -2.176 37.001 -99.200 -91.000 TRP6 26 1.020 -6.693 -0.608 38.184 -99.200 -91.000 PHE 36 1.000 -11.788 7.659 51.487 -99.200 -91.000 PHE 42 1.000 -8.020 23.273 40.542 -99.200 -91.000 HIS 48 0.900 10.076 35.883 40.030 -99.200 -91.000 TYR 55 0.840 -5.115 29.051 39.258 -99.200 -91.000 PHE 59 1.000 -5.579 14.663 42.226 -99.200 -91.000 TYR 62 0.840 -5.476 3.087 46.951 -99.200 -91.000 TRP 70 1.040 3.684 22.447 39.720 -99.200 -91.000 TRP6 70 1.020 3.575 23.795 41.665 -99.200 -91.000 TYR 87 0.840 -1.991 11.168 33.913 -99.200 -91.000 TYR 90 0.840 10.736 4.138 37.978 -99.200 -91.000 PHE 96 1.000 11.374 24.593 41.163 -99.200 -91.000 HIS 98 0.900 10.793 27.185 36.295 -99.200 -91.000 TRP 100 1.040 5.584 20.567 34.652 -99.200 -91.000 TRP6 100 1.020 6.072 18.391 33.913 -99.200 -91.000 PHE 102 1.000 4.437 21.504 23.354 -99.200 -91.000 TRP 103 1.040 0.895 19.754 26.167 -99.200 -91.000 TRP6 103 1.020 0.061 19.511 23.974 -99.200 -91.000 TYR 108 0.840 -4.304 22.204 23.458 -99.200 -91.000 PHE 111 1.000 -4.660 18.307 37.589 -99.200 -91.000 TRP 122 1.040 13.135 12.566 35.632 -99.200 -91.000 TRP6 122 1.020 11.811 14.177 34.488 -99.200 -91.000 TYR 130 0.840 -0.416 9.707 51.740 -99.200 -91.000 TYR 139 0.840 16.666 -4.517 42.667 -99.200 -91.000 PHE 142 1.000 9.363 4.918 43.522 -99.200 -91.000 TYR 153 0.840 2.528 -3.207 41.127 -99.200 -91.000 TYR 154 0.840 4.217 3.567 43.100 -99.200 -91.000 TYR 155 0.840 3.644 1.922 38.477 -99.200 -91.000 PHE 159 1.000 -1.677 2.227 36.281 -99.200 -91.000 PHE 172 1.000 -9.018 26.469 36.957 -99.200 -91.000 PHE 211 1.000 8.460 1.325 32.850 -99.200 -91.000 HIS 214 0.900 3.961 -8.739 25.900 -99.200 -91.000 PHE 215 1.000 4.147 -4.547 33.690 -99.200 -91.000 HIS 225 0.900 17.628 -0.544 37.281 -99.200 -91.000 TYR 227 0.840 9.380 -2.546 31.201 -99.200 -91.000 PHE 233 1.000 9.999 -9.386 44.293 -99.200 -91.000 HIS 237 0.900 11.597 -12.135 47.099 -99.200 -91.000 PHE 245 1.000 6.286 -12.141 34.907 -99.200 -91.000 TYR 250 0.840 -5.614 -8.605 38.628 -99.200 -91.000 PHE 251 1.000 -1.787 -3.179 39.158 -99.200 -91.000 PHE 256 1.000 -5.139 -0.742 32.820 -99.200 -91.000 PHE 266 1.000 -0.910 4.170 21.500 -99.200 -91.000 PHE 281 1.000 4.931 -0.849 16.279 -99.200 -91.000 TYR 284 0.840 -0.847 1.872 16.878 -99.200 -91.000 TYR 286 0.840 -3.924 -7.583 21.752 -99.200 -91.000 TYR 287 0.840 -6.183 3.312 22.315 -99.200 -91.000 TYR 296 0.840 9.194 10.001 15.830 -99.200 -91.000 TYR 298 0.840 17.300 5.108 11.001 -99.200 -91.000 HIS 301 0.900 12.385 5.867 27.052 -99.200 -91.000 PHE 307 1.000 12.052 16.747 13.814 -99.200 -91.000 PHE 315 1.000 -4.342 12.688 17.324 -99.200 -91.000 PHE 320 1.000 -9.798 17.908 21.195 -99.200 -91.000