============================================================================= 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 -2.005 2.521 2.827 -99.200 -91.000 PHE 4 1.000 4.042 1.053 -0.713 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA61 TYR 1 HA 0.05 -0.05 0.20 -0.75 4.56 4.00 1plwA61 TYR 1 HB2 0.02 0.06 0.05 -0.04 3.06 3.15 1plwA61 TYR 1 HB3 0.03 -0.06 -0.06 -0.04 2.98 2.85 1plwA61 TYR 1 HD2 0.07 -0.11 0.05 -0.04 7.15 7.11 1plwA61 TYR 1 HE2 0.09 0.02 0.03 -0.04 6.85 6.94 1plwA61 GLY 2 H 0.14 0.09 0.09 -0.55 8.43 8.21 1plwA61 GLY 2 HA2 0.14 0.12 0.35 -0.51 4.01 4.10 1plwA61 GLY 2 HA3 0.32 -0.05 0.31 -0.51 4.01 4.09 1plwA61 GLY 3 H 0.43 -0.03 -0.37 -0.55 8.43 7.92 1plwA61 GLY 3 HA2 0.03 -0.05 0.21 -0.51 4.01 3.68 1plwA61 GLY 3 HA3 0.10 0.17 0.31 -0.51 4.01 4.08 1plwA61 PHE 4 H 0.15 -0.14 -0.15 -0.55 8.34 7.66 1plwA61 PHE 4 HA 0.02 0.30 0.88 -0.75 4.62 5.07 1plwA61 PHE 4 HB2 0.03 0.04 -0.01 -0.04 3.15 3.16 1plwA61 PHE 4 HB3 0.04 0.09 -0.12 -0.04 3.06 3.03 1plwA61 PHE 4 HD2 0.07 -0.02 -0.13 -0.04 7.28 7.16 1plwA61 PHE 4 HE2 0.11 0.01 -0.01 -0.04 7.38 7.45 1plwA61 PHE 4 HZ 0.07 0.03 0.00 -0.04 7.32 7.38 1plwA61 MET 5 H -1.44 -0.07 0.01 -0.55 8.47 6.42 1plwA61 MET 5 HA -0.31 0.20 0.35 -0.75 4.52 4.01 1plwA61 MET 5 HB2 -0.34 0.06 0.05 -0.04 2.15 1.88 1plwA61 MET 5 HB3 -0.93 0.02 0.03 -0.04 2.03 1.11 1plwA61 MET 5 HG2 -1.01 -0.14 0.08 -0.04 2.63 1.52 1plwA61 MET 5 HG3 -0.43 0.05 0.02 -0.04 2.56 2.16 1plwA61 MET 5 HE3 -0.08 0.01 0.01 -0.04 2.10 2.00