============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 6 1.000 51.266 10.003 97.055 -99.200 -91.000 HIS 8 0.900 54.212 13.948 100.437 -99.200 -91.000 PHE 10 1.000 57.717 18.000 105.785 -99.200 -91.000 HIS 15 0.900 63.964 23.026 108.227 -99.200 -91.000 HIS 20 0.900 62.378 28.994 110.452 -99.200 -91.000 TYR 22 0.840 57.446 35.694 101.970 -99.200 -91.000 PHE 28 1.000 54.384 36.601 107.914 -99.200 -91.000 PHE 31 1.000 52.063 35.649 112.625 -99.200 -91.000 PHE 35 1.000 53.291 22.519 107.668 -99.200 -91.000 PHE 39 1.000 57.495 26.707 104.768 -99.200 -91.000 TRP 44 1.040 56.843 16.615 97.547 -99.200 -91.000 TRP6 44 1.020 58.131 16.733 99.507 -99.200 -91.000 TYR 52 0.840 49.060 7.752 86.258 -99.200 -91.000 HIS 68 0.900 47.003 26.063 108.262 -99.200 -91.000 TRP 94 1.040 45.091 16.920 91.893 -99.200 -91.000 TRP6 94 1.020 45.710 14.636 91.946 -99.200 -91.000 HIS 99 0.900 46.080 12.863 110.248 -99.200 -91.000 HIS 110 0.900 46.925 22.414 93.892 -99.200 -91.000 HIS 116 0.900 56.898 21.490 75.321 -99.200 -91.000 PHE 120 1.000 55.761 27.906 83.165 -99.200 -91.000