============================================================================= 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 0.019 3.919 3.461 -99.200 -91.000 PHE 4 1.000 4.256 0.983 -0.685 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA67 TYR 1 HA 0.04 -0.00 0.16 -0.75 4.56 4.01 1plwA67 TYR 1 HB2 0.03 0.07 0.06 -0.04 3.06 3.18 1plwA67 TYR 1 HB3 0.05 -0.13 -0.01 -0.04 2.98 2.85 1plwA67 TYR 1 HD2 0.10 -0.05 0.05 -0.04 7.15 7.22 1plwA67 TYR 1 HE2 0.20 0.03 0.03 -0.04 6.85 7.08 1plwA67 GLY 2 H -0.70 0.10 0.09 -0.55 8.43 7.37 1plwA67 GLY 2 HA2 -0.04 0.10 0.33 -0.51 4.01 3.89 1plwA67 GLY 2 HA3 0.02 -0.04 0.30 -0.51 4.01 3.79 1plwA67 GLY 3 H 0.33 -0.04 -0.52 -0.55 8.43 7.65 1plwA67 GLY 3 HA2 0.10 -0.05 0.21 -0.51 4.01 3.76 1plwA67 GLY 3 HA3 0.10 0.17 0.34 -0.51 4.01 4.11 1plwA67 PHE 4 H 0.19 -0.10 -0.09 -0.55 8.34 7.79 1plwA67 PHE 4 HA 0.02 0.30 0.87 -0.75 4.62 5.06 1plwA67 PHE 4 HB2 0.02 0.03 -0.01 -0.04 3.15 3.15 1plwA67 PHE 4 HB3 0.02 0.08 -0.13 -0.04 3.06 2.99 1plwA67 PHE 4 HD2 0.06 -0.03 -0.13 -0.04 7.28 7.14 1plwA67 PHE 4 HE2 0.18 0.01 -0.01 -0.04 7.38 7.52 1plwA67 PHE 4 HZ 0.10 0.03 -0.00 -0.04 7.32 7.41 1plwA67 MET 5 H -1.11 -0.07 0.01 -0.55 8.47 6.75 1plwA67 MET 5 HA -0.31 0.16 0.25 -0.75 4.52 3.86 1plwA67 MET 5 HB2 -0.36 0.03 0.05 -0.04 2.15 1.83 1plwA67 MET 5 HB3 -0.32 0.06 0.05 -0.04 2.03 1.77 1plwA67 MET 5 HG2 -0.64 0.06 0.02 -0.04 2.63 2.02 1plwA67 MET 5 HG3 -2.94 -0.09 0.04 -0.04 2.56 -0.47 1plwA67 MET 5 HE3 -0.19 -0.03 0.03 -0.04 2.10 1.87