============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o9kD1 ALA 1 HA 0.00 -0.03 0.17 -0.75 4.34 3.72 2o9kD1 ALA 1 HB3 0.00 -0.02 0.06 -0.04 1.41 1.41 2o9kD1 ARG 2 H 0.00 0.09 0.08 -0.55 8.46 8.08 2o9kD1 ARG 2 HA 0.00 0.09 0.51 -0.75 4.34 4.18 2o9kD1 ARG 2 HB2 0.00 -0.01 0.13 -0.04 1.90 1.98 2o9kD1 ARG 2 HB3 0.00 -0.04 0.06 -0.04 1.80 1.79 2o9kD1 ARG 2 HG2 0.00 0.04 -0.12 -0.04 1.67 1.55 2o9kD1 ARG 2 HG3 0.00 0.00 0.06 -0.04 1.67 1.69 2o9kD1 ARG 2 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.13 2o9kD1 ARG 2 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.16 2o9kD1 THR 3 H 0.00 -0.01 -0.47 -0.55 8.28 7.25 2o9kD1 THR 3 HA 0.00 0.10 0.28 -0.75 4.39 4.02 2o9kD1 THR 3 HB 0.00 0.02 0.05 -0.04 4.32 4.35 2o9kD1 THR 3 HG23 0.00 -0.02 -0.03 -0.04 1.22 1.13 2o9kD1 GLN 5 HA 0.00 0.02 0.03 -0.75 4.36 3.65 2o9kD1 GLN 5 HB2 0.00 -0.01 0.05 -0.04 2.15 2.15 2o9kD1 GLN 5 HB3 0.00 -0.03 0.02 -0.04 2.02 1.98 2o9kD1 GLN 5 HG2 0.00 -0.01 -0.00 -0.04 2.40 2.35 2o9kD1 GLN 5 HG3 0.00 0.04 0.05 -0.04 2.39 2.44 2o9kD1 GLN 5 HE21 0.00 -0.02 0.02 -0.04 6.97 6.92 2o9kD1 GLN 5 HE22 0.00 0.03 0.03 -0.04 7.69 7.71