============================================================================= 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 -2.492 3.352 0.466 -99.200 -91.000 PHE 4 1.000 3.535 1.334 -0.419 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA34 TYR 1 HA 0.37 -0.10 0.19 -0.75 4.56 4.27 1plwA34 TYR 1 HB2 0.08 0.02 0.07 -0.04 3.06 3.19 1plwA34 TYR 1 HB3 0.06 0.05 0.00 -0.04 2.98 3.05 1plwA34 TYR 1 HD2 -0.00 0.09 -0.05 -0.04 7.15 7.14 1plwA34 TYR 1 HE2 -0.07 0.10 0.02 -0.04 6.85 6.85 1plwA34 GLY 2 H -1.03 -0.14 0.14 -0.55 8.43 6.86 1plwA34 GLY 2 HA2 -0.15 0.12 0.34 -0.51 4.01 3.81 1plwA34 GLY 2 HA3 -0.05 0.11 0.36 -0.51 4.01 3.91 1plwA34 GLY 3 H -2.09 -0.03 0.16 -0.55 8.43 5.92 1plwA34 GLY 3 HA2 -0.31 0.02 0.33 -0.51 4.01 3.54 1plwA34 GLY 3 HA3 -0.15 0.11 0.39 -0.51 4.01 3.85 1plwA34 PHE 4 H -0.56 -0.16 -0.06 -0.55 8.34 7.00 1plwA34 PHE 4 HA -0.08 0.27 0.87 -0.75 4.62 4.94 1plwA34 PHE 4 HB2 -0.06 0.02 -0.04 -0.04 3.15 3.03 1plwA34 PHE 4 HB3 -0.11 0.09 -0.13 -0.04 3.06 2.88 1plwA34 PHE 4 HD2 -0.15 -0.02 -0.20 -0.04 7.28 6.87 1plwA34 PHE 4 HE2 -0.05 0.00 -0.02 -0.04 7.38 7.28 1plwA34 PHE 4 HZ 0.02 0.05 -0.00 -0.04 7.32 7.34 1plwA34 MET 5 H -1.35 -0.15 0.03 -0.55 8.47 6.45 1plwA34 MET 5 HA -0.13 0.17 0.26 -0.75 4.52 4.07 1plwA34 MET 5 HB2 -0.48 -0.05 0.09 -0.04 2.15 1.67 1plwA34 MET 5 HB3 -0.18 0.06 0.06 -0.04 2.03 1.93 1plwA34 MET 5 HG2 -0.21 0.03 -0.03 -0.04 2.63 2.38 1plwA34 MET 5 HG3 -0.92 -0.03 0.04 -0.04 2.56 1.61 1plwA34 MET 5 HE3 0.16 0.01 -0.01 -0.04 2.10 2.22