============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. PHE 5 1.000 20.995 39.693 26.339 -99.200 -91.000 TYR 8 0.840 25.846 33.936 22.108 -99.200 -91.000 HIS 11 0.900 27.229 39.056 19.715 -99.200 -91.000 HIS 13 0.900 34.828 43.736 26.252 -99.200 -91.000 PHE 18 1.000 39.303 39.264 22.047 -99.200 -91.000 HIS 23 0.900 43.611 34.583 14.262 -99.200 -91.000 PHE 26 1.000 45.329 31.381 23.303 -99.200 -91.000 PHE 29 1.000 49.044 26.502 16.855 -99.200 -91.000 TYR 31 0.840 48.555 29.704 26.406 -99.200 -91.000 PHE 52 1.000 29.802 12.502 30.851 -99.200 -91.000 HIS 53 0.900 28.280 18.408 22.287 -99.200 -91.000 PHE 55 1.000 34.136 9.760 25.002 -99.200 -91.000 HIS 65 0.900 26.963 10.054 8.049 -99.200 -91.000 TRP 70 1.040 36.300 10.374 6.998 -99.200 -91.000 TRP6 70 1.020 35.059 12.401 6.993 -99.200 -91.000 PHE 71 1.000 30.567 13.025 9.407 -99.200 -91.000 HIS 72 0.900 32.490 6.384 12.973 -99.200 -91.000 HIS 78 0.900 31.647 19.041 18.214 -99.200 -91.000 PHE 87 1.000 45.117 25.708 26.991 -99.200 -91.000 TRP 92 1.040 34.169 37.515 27.194 -99.200 -91.000 TRP6 92 1.020 35.754 38.621 25.831 -99.200 -91.000 PHE 99 1.000 30.810 38.488 16.014 -99.200 -91.000 PHE 111 1.000 20.602 36.438 22.813 -99.200 -91.000 PHE 116 1.000 27.369 42.545 17.415 -99.200 -91.000 TYR 127 0.840 37.631 47.522 11.200 -99.200 -91.000 TYR 133 0.840 36.134 40.516 5.886 -99.200 -91.000 HIS 136 0.900 30.227 37.822 -4.247 -99.200 -91.000 TRP 145 1.040 40.576 33.210 19.914 -99.200 -91.000 TRP6 145 1.020 42.015 32.080 18.423 -99.200 -91.000 HIS 147 0.900 33.659 26.244 19.931 -99.200 -91.000 TYR 150 0.840 43.477 26.517 20.658 -99.200 -91.000 TYR 151 0.840 41.848 25.540 9.729 -99.200 -91.000 PHE 155 1.000 52.570 23.689 15.555 -99.200 -91.000 PHE 158 1.000 44.553 16.648 15.129 -99.200 -91.000 PHE 165 1.000 42.593 19.446 8.931 -99.200 -91.000 TYR 166 0.840 34.348 25.023 5.065 -99.200 -91.000 PHE 169 1.000 34.996 28.591 8.006 -99.200 -91.000 HIS 170 0.900 32.108 23.570 15.651 -99.200 -91.000 PHE 172 1.000 29.802 32.577 9.605 -99.200 -91.000 TYR 173 0.840 21.616 29.695 14.002 -99.200 -91.000 TRP 175 1.040 27.982 30.005 5.218 -99.200 -91.000 TRP6 175 1.020 28.993 27.924 5.730 -99.200 -91.000 HIS 176 0.900 25.750 26.378 10.819 -99.200 -91.000 TYR 181 0.840 27.781 37.575 8.338 -99.200 -91.000 TRP 194 1.040 31.292 17.512 2.760 -99.200 -91.000 TRP6 194 1.020 31.299 15.220 3.402 -99.200 -91.000 PHE 198 1.000 29.952 18.503 13.637 -99.200 -91.000 PHE 201 1.000 24.730 12.987 12.564 -99.200 -91.000 TYR 210 0.840 35.305 3.288 17.019 -99.200 -91.000 TYR 211 0.840 34.615 7.424 19.646 -99.200 -91.000 TYR 218 0.840 41.562 8.893 10.593 -99.200 -91.000 TRP 225 1.040 46.622 20.201 22.593 -99.200 -91.000 TRP6 225 1.020 44.342 20.002 21.927 -99.200 -91.000