============================================================================= 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 -1.883 2.620 1.707 -99.200 -91.000 PHE 4 1.000 4.220 1.067 -0.732 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA24 TYR 1 HA 0.37 -0.11 0.19 -0.75 4.56 4.25 1plwA24 TYR 1 HB2 0.11 0.02 0.07 -0.04 3.06 3.22 1plwA24 TYR 1 HB3 0.07 0.05 -0.00 -0.04 2.98 3.06 1plwA24 TYR 1 HD2 0.07 0.09 -0.07 -0.04 7.15 7.19 1plwA24 TYR 1 HE2 0.00 0.08 0.02 -0.04 6.85 6.91 1plwA24 GLY 2 H -1.04 -0.16 0.14 -0.55 8.43 6.82 1plwA24 GLY 2 HA2 -0.12 0.08 0.28 -0.51 4.01 3.75 1plwA24 GLY 2 HA3 -0.09 0.17 0.48 -0.51 4.01 4.05 1plwA24 GLY 3 H -1.50 -0.02 0.17 -0.55 8.43 6.53 1plwA24 GLY 3 HA2 -0.26 -0.02 0.33 -0.51 4.01 3.55 1plwA24 GLY 3 HA3 -0.12 0.13 0.40 -0.51 4.01 3.91 1plwA24 PHE 4 H -0.15 -0.16 -0.06 -0.55 8.34 7.42 1plwA24 PHE 4 HA -0.08 0.30 0.89 -0.75 4.62 4.97 1plwA24 PHE 4 HB2 -0.06 0.05 -0.02 -0.04 3.15 3.07 1plwA24 PHE 4 HB3 -0.11 0.08 -0.16 -0.04 3.06 2.84 1plwA24 PHE 4 HD2 -0.15 -0.07 -0.14 -0.04 7.28 6.88 1plwA24 PHE 4 HE2 -0.02 0.01 -0.02 -0.04 7.38 7.31 1plwA24 PHE 4 HZ 0.01 0.04 -0.01 -0.04 7.32 7.32 1plwA24 MET 5 H -1.26 -0.13 0.03 -0.55 8.47 6.55 1plwA24 MET 5 HA -0.38 0.17 0.26 -0.75 4.52 3.82 1plwA24 MET 5 HB2 -0.35 0.01 0.07 -0.04 2.15 1.83 1plwA24 MET 5 HB3 -0.34 0.07 0.06 -0.04 2.03 1.78 1plwA24 MET 5 HG2 -0.67 0.08 0.02 -0.04 2.63 2.01 1plwA24 MET 5 HG3 -3.11 -0.09 0.05 -0.04 2.56 -0.63 1plwA24 MET 5 HE3 -0.28 -0.05 0.08 -0.04 2.10 1.81