============================================================================= 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 30.786 -16.794 14.580 -99.200 -91.000 PHE 2 1.000 28.167 -8.124 14.742 -99.200 -91.000 TYR 12 0.840 22.729 -9.605 3.311 -99.200 -91.000 TYR 17 0.840 18.062 4.273 -2.895 -99.200 -91.000 PHE 22 1.000 26.652 4.606 -8.594 -99.200 -91.000 PHE 25 1.000 27.472 12.534 -7.720 -99.200 -91.000 TRP 26 1.040 29.972 8.046 -8.657 -99.200 -91.000 TRP6 26 1.020 31.502 9.211 -7.270 -99.200 -91.000 PHE 36 1.000 39.972 22.384 -11.881 -99.200 -91.000 PHE 42 1.000 55.474 11.152 -8.300 -99.200 -91.000 HIS 48 0.900 68.011 9.576 10.120 -99.200 -91.000 TYR 55 0.840 61.247 9.722 -5.286 -99.200 -91.000 PHE 59 1.000 46.995 12.869 -5.679 -99.200 -91.000 TYR 62 0.840 35.446 17.806 -5.778 -99.200 -91.000 TRP 70 1.040 54.558 9.952 3.495 -99.200 -91.000 TRP6 70 1.020 55.974 11.878 3.505 -99.200 -91.000 TYR 87 0.840 43.292 4.476 -2.605 -99.200 -91.000 TYR 90 0.840 36.105 8.163 10.230 -99.200 -91.000 PHE 96 1.000 56.594 10.887 11.444 -99.200 -91.000 HIS 98 0.900 58.813 5.822 10.682 -99.200 -91.000 TRP 100 1.040 52.659 4.775 5.136 -99.200 -91.000 TRP6 100 1.020 50.442 4.024 5.573 -99.200 -91.000 PHE 102 1.000 53.392 -6.679 3.581 -99.200 -91.000 TRP 103 1.040 51.678 -3.692 0.089 -99.200 -91.000 TRP6 103 1.020 51.459 -5.865 -0.861 -99.200 -91.000 TYR 108 0.840 54.117 -5.903 -5.190 -99.200 -91.000 PHE 111 1.000 50.375 8.202 -5.081 -99.200 -91.000 TRP 122 1.040 44.313 5.584 12.727 -99.200 -91.000 TRP6 122 1.020 45.940 4.507 11.369 -99.200 -91.000 TYR 130 0.840 42.075 22.143 -0.435 -99.200 -91.000 TYR 139 0.840 27.420 13.034 16.276 -99.200 -91.000 PHE 142 1.000 37.053 13.772 9.030 -99.200 -91.000 TYR 153 0.840 28.926 11.809 2.132 -99.200 -91.000 TYR 154 0.840 35.781 13.511 3.934 -99.200 -91.000 TYR 155 0.840 33.923 9.025 3.113 -99.200 -91.000 PHE 159 1.000 34.330 7.031 -2.190 -99.200 -91.000 PHE 172 1.000 58.659 7.444 -9.355 -99.200 -91.000 PHE 210 1.000 33.317 3.328 7.652 -99.200 -91.000 HIS 213 0.900 23.100 -3.539 3.022 -99.200 -91.000 PHE 214 1.000 27.369 4.396 3.415 -99.200 -91.000 HIS 224 0.900 31.253 7.304 17.062 -99.200 -91.000 TYR 226 0.840 29.264 1.592 8.597 -99.200 -91.000 PHE 232 1.000 22.739 14.907 9.533 -99.200 -91.000 HIS 236 0.900 19.983 17.618 11.254 -99.200 -91.000 PHE 244 1.000 19.760 5.690 5.607 -99.200 -91.000 TYR 249 0.840 23.586 9.799 -6.203 -99.200 -91.000 PHE 250 1.000 28.885 10.021 -2.373 -99.200 -91.000 PHE 255 1.000 31.363 3.745 -6.085 -99.200 -91.000 PHE 265 1.000 35.934 -7.741 -2.002 -99.200 -91.000 PHE 280 1.000 30.836 -13.339 3.508 -99.200 -91.000 TYR 283 0.840 33.631 -12.377 -2.162 -99.200 -91.000 TYR 285 0.840 24.363 -7.226 -5.216 -99.200 -91.000 TYR 286 0.840 35.158 -6.874 -7.236 -99.200 -91.000 TYR 295 0.840 41.603 -14.021 7.903 -99.200 -91.000 TYR 297 0.840 36.558 -19.012 15.908 -99.200 -91.000 HIS 300 0.900 37.702 -2.727 11.331 -99.200 -91.000 PHE 306 1.000 48.178 -16.447 10.645 -99.200 -91.000 PHE 314 1.000 44.436 -12.025 -5.470 -99.200 -91.000 PHE 319 1.000 49.861 -7.898 -10.893 -99.200 -91.000