============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 4 1.000 44.082 86.133 5.446 -99.200 -91.000 PHE 14 1.000 22.858 81.238 1.444 -99.200 -91.000 PHE 15 1.000 27.035 85.723 4.939 -99.200 -91.000 TRP 20 1.040 32.831 92.985 1.096 -99.200 -91.000 TRP6 20 1.020 31.727 94.703 2.236 -99.200 -91.000 PHE 31 1.000 44.956 70.314 1.880 -99.200 -91.000 TYR 36 0.840 34.413 81.021 6.940 -99.200 -91.000 PHE 40 1.000 30.213 88.107 10.182 -99.200 -91.000 HIS 47 0.900 19.723 84.873 6.627 -99.200 -91.000 TRP 48 1.040 18.703 82.082 14.236 -99.200 -91.000 TRP6 48 1.020 19.724 81.605 16.320 -99.200 -91.000 HIS 49 0.900 25.345 79.373 9.817 -99.200 -91.000 HIS 51 0.900 28.720 75.215 8.493 -99.200 -91.000 PHE 65 1.000 27.514 90.484 20.976 -99.200 -91.000 TYR 66 0.840 29.023 80.074 18.675 -99.200 -91.000 HIS 90 0.900 26.643 77.907 13.955 -99.200 -91.000 TRP 91 1.040 22.929 84.549 16.250 -99.200 -91.000 TRP6 91 1.020 23.994 86.625 16.594 -99.200 -91.000 HIS 92 0.900 29.890 83.017 12.336 -99.200 -91.000 HIS 102 0.900 34.751 84.415 11.811 -99.200 -91.000 HIS 110 0.900 33.541 63.587 5.282 -99.200 -91.000 TRP 116 1.040 23.079 78.537 4.687 -99.200 -91.000 TRP6 116 1.020 24.149 80.176 6.005 -99.200 -91.000 TYR 125 0.840 22.825 92.268 16.149 -99.200 -91.000