============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. TYR 2 0.840 -114.074 43.056 26.956 -99.200 -91.000 TYR 4 0.840 -109.046 44.089 17.807 -99.200 -91.000 TYR 7 0.840 -122.599 35.588 17.863 -99.200 -91.000 PHE 11 1.000 -123.282 33.257 13.056 -99.200 -91.000 PHE 14 1.000 -127.226 37.487 11.579 -99.200 -91.000 HIS 15 0.900 -131.371 32.376 15.316 -99.200 -91.000 HIS 18 0.900 -127.795 32.778 14.823 -99.200 -91.000 HIS 39 0.900 -114.418 28.282 4.176 -99.200 -91.000 TRP 49 1.040 -128.504 29.247 2.498 -99.200 -91.000 TRP6 49 1.020 -129.998 28.664 4.235 -99.200 -91.000 HIS 71 0.900 -112.249 43.809 10.666 -99.200 -91.000 PHE 72 1.000 -118.921 39.052 7.831 -99.200 -91.000 TRP 78 1.040 -109.224 20.449 10.489 -99.200 -91.000 TRP6 78 1.020 -109.061 22.802 10.295 -99.200 -91.000 TYR 80 0.840 -113.634 12.204 13.920 -99.200 -91.000 TRP 85 1.040 -112.619 25.055 15.045 -99.200 -91.000 TRP6 85 1.020 -113.367 26.147 16.994 -99.200 -91.000 HIS 108 0.900 -127.519 30.162 25.776 -99.200 -91.000 TYR 115 0.840 -116.788 21.111 22.207 -99.200 -91.000 TYR 116 0.840 -118.205 26.898 20.089 -99.200 -91.000 PHE 120 1.000 -111.396 30.143 21.433 -99.200 -91.000 TRP 123 1.040 -108.389 36.145 23.200 -99.200 -91.000 TRP6 123 1.020 -108.868 34.826 21.273 -99.200 -91.000 TYR 125 0.840 -118.812 32.641 27.332 -99.200 -91.000 HIS 130 0.900 -132.869 29.682 24.537 -99.200 -91.000 TYR 131 0.840 -130.232 36.363 23.021 -99.200 -91.000 PHE 134 1.000 -135.908 35.325 18.269 -99.200 -91.000 TYR 143 0.840 -135.851 28.012 3.363 -99.200 -91.000 PHE 144 1.000 -134.203 22.690 4.469 -99.200 -91.000 TYR 151 0.840 -139.438 30.651 6.542 -99.200 -91.000 TYR 162 0.840 -129.180 34.494 0.658 -99.200 -91.000 PHE 166 1.000 -130.706 28.314 -0.857 -99.200 -91.000 TYR 172 0.840 -136.643 25.354 -0.672 -99.200 -91.000 TYR 179 0.840 -136.953 18.781 7.167 -99.200 -91.000 PHE 181 1.000 -133.337 9.003 3.364 -99.200 -91.000 TYR 185 0.840 -132.837 5.910 8.402 -99.200 -91.000 TRP 189 1.040 -134.664 3.537 12.837 -99.200 -91.000 TRP6 189 1.020 -134.042 1.382 13.573 -99.200 -91.000 TYR 194 0.840 -133.594 0.482 25.788 -99.200 -91.000 PHE 198 1.000 -129.389 4.136 12.542 -99.200 -91.000 HIS 210 0.900 -104.082 9.171 -7.871 -99.200 -91.000 PHE 231 1.000 -126.927 1.869 7.231 -99.200 -91.000 HIS 267 0.900 -108.849 5.917 14.583 -99.200 -91.000 PHE 269 1.000 -112.184 7.980 11.451 -99.200 -91.000 HIS 283 0.900 -116.609 -0.391 13.739 -99.200 -91.000 TYR 285 0.840 -112.017 -2.530 8.995 -99.200 -91.000 PHE 286 1.000 -104.030 3.461 4.732 -99.200 -91.000 TRP 307 1.040 -113.529 9.886 -9.139 -99.200 -91.000 TRP6 307 1.020 -115.767 9.843 -8.412 -99.200 -91.000 TRP 308 1.040 -108.504 4.136 -8.642 -99.200 -91.000 TRP6 308 1.020 -107.708 3.173 -6.629 -99.200 -91.000 TYR 315 0.840 -106.208 18.909 1.443 -99.200 -91.000 TYR 322 0.840 -122.588 10.811 3.312 -99.200 -91.000 HIS 325 0.900 -117.465 8.975 3.950 -99.200 -91.000 PHE 326 1.000 -11