============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. TRP 7 1.040 14.610 -17.610 43.289 -99.200 -91.000 TRP6 7 1.020 14.588 -15.565 44.476 -99.200 -91.000 PHE 8 1.000 15.851 -15.651 49.625 -99.200 -91.000 PHE 11 1.000 20.153 -21.002 55.408 -99.200 -91.000 TRP 22 1.040 4.072 -13.939 54.031 -99.200 -91.000 TRP6 22 1.020 4.328 -12.141 55.550 -99.200 -91.000 TRP 28 1.040 17.743 -8.383 53.154 -99.200 -91.000 TRP6 28 1.020 18.337 -6.251 53.989 -99.200 -91.000 TYR 32 0.840 20.513 -10.527 43.680 -99.200 -91.000 TYR 40 0.840 11.763 -20.451 35.449 -99.200 -91.000 TYR 41 0.840 11.608 -15.221 35.750 -99.200 -91.000 PHE 53 1.000 -0.004 7.045 37.145 -99.200 -91.000 TYR 58 0.840 5.927 15.307 41.937 -99.200 -91.000 HIS 61 0.900 11.904 19.970 40.076 -99.200 -91.000 TYR 62 0.840 11.459 14.776 41.291 -99.200 -91.000 PHE 66 1.000 11.092 5.661 37.027 -99.200 -91.000 HIS 73 0.900 21.604 0.922 36.420 -99.200 -91.000 PHE 74 1.000 11.892 -2.739 35.532 -99.200 -91.000 HIS 78 0.900 15.157 -11.478 31.219 -99.200 -91.000 PHE 82 1.000 11.411 1.611 30.584 -99.200 -91.000 TYR 83 0.840 2.830 -0.609 30.022 -99.200 -91.000 PHE 103 1.000 8.542 6.072 24.675 -99.200 -91.000 PHE 106 1.000 -1.332 4.614 27.622 -99.200 -91.000 TRP 114 1.040 0.325 17.397 47.949 -99.200 -91.000 TRP6 114 1.020 0.838 15.413 49.133 -99.200 -91.000 HIS 128 0.900 -3.628 3.213 31.059 -99.200 -91.000 HIS 132 0.900 -2.103 -0.629 28.163 -99.200 -91.000 HIS 135 0.900 -5.371 -8.623 26.866 -99.200 -91.000 PHE 139 1.000 6.417 -12.327 36.714 -99.200 -91.000 PHE 141 1.000 8.734 -4.931 40.345 -99.200 -91.000 PHE 149 1.000 14.871 1.578 38.079 -99.200 -91.000 PHE 153 1.000 14.068 -2.816 41.076 -99.200 -91.000 TRP 168 1.040 13.903 7.567 55.989 -99.200 -91.000 TRP6 168 1.020 15.346 8.838 57.369 -99.200 -91.000 TRP 169 1.040 9.099 4.416 58.822 -99.200 -91.000 TRP6 169 1.020 8.845 5.213 61.033 -99.200 -91.000 TYR 170 0.840 16.504 -1.767 57.381 -99.200 -91.000 PHE 177 1.000 6.496 -1.164 60.972 -99.200 -91.000 TYR 179 0.840 1.253 -0.734 59.811 -99.200 -91.000 TYR 188 0.840 -7.864 0.638 63.352 -99.200 -91.000 PHE 191 1.000 -0.901 2.209 68.052 -99.200 -91.000 PHE 196 1.000 8.415 -7.740 57.183 -99.200 -91.000 TYR 197 0.840 4.880 2.522 56.549 -99.200 -91.000 TYR 198 0.840 4.733 -4.837 53.306 -99.200 -91.000 HIS 199 0.900 8.815 4.297 49.791 -99.200 -91.000 PHE 203 1.000 1.702 -0.703 43.618 -99.200 -91.000 PHE 218 1.000 -9.927 5.144 42.942 -99.200 -91.000 TRP 233 1.040 2.534 8.884 56.291 -99.200 -91.000 TRP6 233 1.020 3.830 10.630 55.359 -99.200 -91.000 HIS 234 0.900 -1.557 11.514 51.654 -99.200 -91.000 HIS 238 0.900 -6.609 3.850 51.711 -99.200 -91.000 TYR 242 0.840 -3.963 -6.177 48.267 -99.200 -91.000 PHE 243 1.000 1.716 -5.443 49.165 -99.200 -91.000 TYR 256 0.840 16.466 -5.240 45.050 -99.200 -91.000 TRP 258 1.040 20.084 3.803 51.496 -99.200 -91.000 TRP6 258 1.020 19.233 2.893 53.508 -99.200 -91.000 TYR 260 0.840 22.786 6.594 48.313 -99.200 -91.000 HIS 261 0.900 18.217 13.349 55.511 -99.200 -91.000 TRP 275 1.040 13.741 6.824 49.266 -99.200 -91.000 TRP6 275 1.020 12.499 7.645 51.108 -99.200 -91.000 TYR 280 0.840 7.362 16.525 49.785 -99.200 -91.000