============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TRP 5 1.040 61.924 65.018 2.509 -99.200 -91.000 TRP6 5 1.020 60.054 63.690 1.926 -99.200 -91.000 HIS 11 0.900 66.432 54.472 11.533 -99.200 -91.000 HIS 14 0.900 62.293 48.085 10.229 -99.200 -91.000 TYR 21 0.840 49.578 53.822 18.876 -99.200 -91.000 TYR 24 0.840 46.027 55.453 13.238 -99.200 -91.000 PHE 43 1.000 52.687 57.138 4.671 -99.200 -91.000 PHE 46 1.000 56.576 58.632 1.120 -99.200 -91.000 PHE 55 1.000 48.003 61.651 3.751 -99.200 -91.000 TRP 72 1.040 51.180 75.232 1.972 -99.200 -91.000 TRP6 72 1.020 52.975 75.185 0.451 -99.200 -91.000 TRP 77 1.040 53.627 60.290 10.625 -99.200 -91.000 TRP6 77 1.020 54.200 59.637 8.422 -99.200 -91.000 TYR 78 0.840 55.744 62.029 19.123 -99.200 -91.000 PHE 79 1.000 56.929 58.374 12.260 -99.200 -91.000 PHE 86 1.000 60.269 62.388 9.865 -99.200 -91.000 HIS 100 0.900 43.842 67.191 -10.246 -99.200 -91.000 TRP 110 1.040 37.276 51.317 -4.938 -99.200 -91.000 TRP6 110 1.020 35.989 52.353 -3.277 -99.200 -91.000 PHE 121 1.000 35.728 56.382 1.130 -99.200 -91.000 TRP 123 1.040 29.792 53.748 7.352 -99.200 -91.000 TRP6 123 1.020 31.367 54.199 9.024 -99.200 -91.000 TYR 125 0.840 26.660 65.250 2.917 -99.200 -91.000 PHE 137 1.000 26.258 55.132 10.651 -99.200 -91.000 PHE 151 1.000 38.928 56.183 -2.905 -99.200 -91.000 HIS 163 0.900 63.822 63.612 11.340 -99.200 -91.000 TRP 174 1.040 69.502 67.417 10.452 -99.200 -91.000 TRP6 174 1.020 71.197 68.133 8.960 -99.200 -91.000 TYR 176 0.840 65.722 66.977 5.313 -99.200 -91.000 HIS 177 0.900 62.285 75.778 0.382 -99.200 -91.000 TRP 184 1.040 63.683 67.696 -2.174 -99.200 -91.000 TRP6 184 1.020 62.206 68.496 -0.504 -99.200 -91.000