============================================================================= 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 ============================================================================= 1o9sL1 ALA 1 HA 0.00 -0.08 0.22 -0.75 4.34 3.73 1o9sL1 ALA 1 HB3 0.00 0.00 0.08 -0.04 1.41 1.45 1o9sL1 ARG 2 H 0.00 0.09 0.06 -0.55 8.46 8.06 1o9sL1 ARG 2 HA 0.00 0.12 0.60 -0.75 4.34 4.31 1o9sL1 ARG 2 HB2 0.00 -0.04 0.13 -0.04 1.90 1.95 1o9sL1 ARG 2 HB3 0.00 -0.01 0.17 -0.04 1.80 1.92 1o9sL1 ARG 2 HG2 0.00 0.03 0.10 -0.04 1.67 1.76 1o9sL1 ARG 2 HG3 0.00 0.01 0.08 -0.04 1.67 1.71 1o9sL1 ARG 2 HD2 0.00 -0.02 0.05 -0.04 3.22 3.21 1o9sL1 ARG 2 HD3 0.00 -0.01 0.05 -0.04 3.22 3.23 1o9sL1 THR 3 H 0.00 0.37 -0.80 -0.55 8.28 7.30 1o9sL1 THR 3 HA 0.00 0.20 0.53 -0.75 4.39 4.37 1o9sL1 THR 3 HB 0.00 0.01 0.07 -0.04 4.32 4.35 1o9sL1 THR 3 HG23 0.00 0.00 -0.29 -0.04 1.22 0.89 1o9sL1 GLN 5 HA 0.00 -0.15 0.18 -0.75 4.36 3.63 1o9sL1 GLN 5 HB2 0.00 -0.03 -0.04 -0.04 2.15 2.04 1o9sL1 GLN 5 HB3 0.00 -0.05 -0.09 -0.04 2.02 1.83 1o9sL1 GLN 5 HG2 0.00 0.00 1.19 -0.04 2.40 3.55 1o9sL1 GLN 5 HG3 0.00 -0.02 0.10 -0.04 2.39 2.43 1o9sL1 GLN 5 HE21 0.00 0.17 0.23 -0.04 6.97 7.33 1o9sL1 GLN 5 HE22 0.00 -0.15 0.23 -0.04 7.69 7.73 1o9sL1 THR 6 H 0.00 0.06 0.01 -0.55 8.28 7.81 1o9sL1 THR 6 HA 0.00 0.20 0.59 -0.75 4.39 4.42 1o9sL1 THR 6 HB 0.00 -0.00 0.07 -0.04 4.32 4.35 1o9sL1 THR 6 HG23 0.00 0.01 0.04 -0.04 1.22 1.23