============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 8 1.000 -16.945 30.501 36.473 -99.200 -91.000 TYR 12 0.840 -20.096 39.344 33.620 -99.200 -91.000 TRP 14 1.040 -10.538 39.292 28.007 -99.200 -91.000 TRP6 14 1.020 -11.474 37.398 26.961 -99.200 -91.000 HIS 25 0.900 -5.814 34.332 11.592 -99.200 -91.000 HIS 29 0.900 -2.347 28.304 8.412 -99.200 -91.000 TYR 30 0.840 2.876 28.431 12.627 -99.200 -91.000 TRP 32 1.040 4.019 25.401 21.584 -99.200 -91.000 TRP6 32 1.020 5.648 26.822 20.626 -99.200 -91.000 PHE 54 1.000 -5.027 20.579 16.859 -99.200 -91.000 HIS 56 0.900 -0.426 16.309 23.700 -99.200 -91.000 HIS 65 0.900 9.427 5.065 20.472 -99.200 -91.000 PHE 68 1.000 -5.072 5.379 19.987 -99.200 -91.000 TYR 76 0.840 -8.272 16.988 14.053 -99.200 -91.000 HIS 85 0.900 6.029 25.077 8.872 -99.200 -91.000 HIS 91 0.900 9.543 24.595 31.061 -99.200 -91.000 HIS 98 0.900 14.606 20.921 37.827 -99.200 -91.000 TRP 112 1.040 4.657 11.412 30.768 -99.200 -91.000 TRP6 112 1.020 3.284 10.770 28.965 -99.200 -91.000 HIS 115 0.900 8.513 6.127 27.691 -99.200 -91.000 TRP 120 1.040 20.487 11.219 33.660 -99.200 -91.000 TRP6 120 1.020 19.638 11.098 35.853 -99.200 -91.000 PHE 121 1.000 22.093 3.329 30.491 -99.200 -91.000 HIS 123 0.900 21.874 11.427 24.501 -99.200 -91.000 HIS 125 0.900 31.731 9.531 28.367 -99.200 -91.000 TYR 149 0.840 16.190 9.512 15.800 -99.200 -91.000 TRP 161 1.040 8.445 14.004 6.365 -99.200 -91.000 TRP6 161 1.020 9.755 13.285 8.190 -99.200 -91.000 HIS 170 0.900 10.551 23.525 12.275 -99.200 -91.000 TRP 172 1.040 12.287 25.787 17.535 -99.200 -91.000 TRP6 172 1.020 10.441 27.106 16.923 -99.200 -91.000 TYR 174 0.840 10.008 28.918 27.194 -99.200 -91.000 PHE 180 1.000 16.072 36.962 23.656 -99.200 -91.000 TYR 198 0.840 18.998 11.620 17.397 -99.200 -91.000