============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 20 1.000 55.186 19.334 31.164 -99.200 -91.000 TYR 29 0.840 47.594 18.182 32.839 -99.200 -91.000 TYR 33 0.840 48.317 34.400 37.057 -99.200 -91.000 TYR 41 0.840 55.484 19.796 37.020 -99.200 -91.000 HIS 48 0.900 45.739 14.866 46.535 -99.200 -91.000 TYR 53 0.840 57.789 28.508 38.709 -99.200 -91.000 TYR 55 0.840 64.053 24.998 41.190 -99.200 -91.000 TYR 72 0.840 58.579 32.826 27.461 -99.200 -91.000 TRP 80 1.040 70.137 35.050 16.463 -99.200 -91.000 TRP6 80 1.020 70.656 37.046 17.624 -99.200 -91.000 HIS 87 0.900 72.489 45.364 2.596 -99.200 -91.000 TRP 88 1.040 73.458 40.908 8.848 -99.200 -91.000 TRP6 88 1.020 75.773 40.452 9.053 -99.200 -91.000 TYR 101 0.840 71.412 40.063 13.915 -99.200 -91.000 PHE 103 1.000 65.793 45.988 13.593 -99.200 -91.000 PHE 107 1.000 69.710 62.883 9.926 -99.200 -91.000 TYR 110 0.840 69.720 58.520 24.397 -99.200 -91.000 PHE 114 1.000 74.494 49.337 21.752 -99.200 -91.000 TRP 115 1.040 80.041 52.856 16.512 -99.200 -91.000 TRP6 115 1.020 81.899 54.207 17.092 -99.200 -91.000 TRP 121 1.040 82.445 43.892 25.941 -99.200 -91.000 TRP6 121 1.020 81.650 45.874 26.955 -99.200 -91.000 TRP 158 1.040 76.417 52.219 11.061 -99.200 -91.000 TRP6 158 1.020 74.786 53.927 11.127 -99.200 -91.000 TYR 161 0.840 75.754 59.418 9.831 -99.200 -91.000 TYR 203 0.840 65.221 43.624 18.836 -99.200 -91.000 TYR 204 0.840 70.449 41.157 25.099 -99.200 -91.000