============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 1 0.840 -1.439 1.242 2.427 -99.200 -91.000 PHE 4 1.000 3.565 2.526 -0.808 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA51 TYR 1 HA -0.02 -0.08 0.19 -0.75 4.56 3.90 1plwA51 TYR 1 HB2 -0.03 0.05 0.03 -0.04 3.06 3.07 1plwA51 TYR 1 HB3 -0.09 -0.02 -0.12 -0.04 2.98 2.71 1plwA51 TYR 1 HD2 -0.09 -0.10 0.04 -0.04 7.15 6.96 1plwA51 TYR 1 HE2 0.22 0.01 0.04 -0.04 6.85 7.08 1plwA51 GLY 2 H -0.04 0.06 0.08 -0.55 8.43 7.98 1plwA51 GLY 2 HA2 -0.16 0.12 0.38 -0.51 4.01 3.84 1plwA51 GLY 2 HA3 -0.67 -0.05 0.32 -0.51 4.01 3.10 1plwA51 GLY 3 H -0.50 -0.10 -0.07 -0.55 8.43 7.21 1plwA51 GLY 3 HA2 -0.24 -0.03 0.19 -0.51 4.01 3.42 1plwA51 GLY 3 HA3 -0.23 0.30 0.77 -0.51 4.01 4.34 1plwA51 PHE 4 H -0.41 -0.13 0.11 -0.55 8.34 7.36 1plwA51 PHE 4 HA 0.02 0.30 0.89 -0.75 4.62 5.07 1plwA51 PHE 4 HB2 0.04 0.02 -0.03 -0.04 3.15 3.13 1plwA51 PHE 4 HB3 0.03 0.08 0.03 -0.04 3.06 3.16 1plwA51 PHE 4 HD2 0.10 0.02 -0.02 -0.04 7.28 7.34 1plwA51 PHE 4 HE2 0.16 0.05 0.01 -0.04 7.38 7.55 1plwA51 PHE 4 HZ 0.03 0.05 0.04 -0.04 7.32 7.40 1plwA51 MET 5 H 0.24 -0.07 0.06 -0.55 8.47 8.15 1plwA51 MET 5 HA 0.05 0.31 0.70 -0.75 4.52 4.82 1plwA51 MET 5 HB2 0.03 0.06 0.06 -0.04 2.15 2.25 1plwA51 MET 5 HB3 0.09 0.03 -0.03 -0.04 2.03 2.09 1plwA51 MET 5 HG2 0.13 -0.14 0.11 -0.04 2.63 2.69 1plwA51 MET 5 HG3 -0.01 0.05 0.05 -0.04 2.56 2.61 1plwA51 MET 5 HE3 0.12 -0.01 -0.02 -0.04 2.10 2.13