============================================================================= 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 ============================================================================= 2v83D1 ALA 1 HA 0.00 -0.09 0.19 -0.75 4.34 3.68 2v83D1 ALA 1 HB3 0.00 -0.00 -0.01 -0.04 1.41 1.35 2v83D1 ARG 2 H 0.00 0.06 0.09 -0.55 8.46 8.06 2v83D1 ARG 2 HA 0.00 0.12 0.72 -0.75 4.34 4.43 2v83D1 ARG 2 HB2 0.00 -0.04 0.13 -0.04 1.90 1.95 2v83D1 ARG 2 HB3 0.00 0.04 0.02 -0.04 1.80 1.83 2v83D1 ARG 2 HG2 0.00 -0.03 -0.01 -0.04 1.67 1.59 2v83D1 ARG 2 HG3 0.00 -0.02 0.02 -0.04 1.67 1.63 2v83D1 ARG 2 HD2 0.00 0.01 0.06 -0.04 3.22 3.25 2v83D1 ARG 2 HD3 0.00 0.09 -0.10 -0.04 3.22 3.17 2v83D1 THR 3 H 0.00 0.19 0.11 -0.55 8.28 8.02 2v83D1 THR 3 HA 0.00 0.24 0.73 -0.75 4.39 4.61 2v83D1 THR 3 HB 0.00 0.02 0.05 -0.04 4.32 4.35 2v83D1 THR 3 HG23 0.00 0.05 -0.31 -0.04 1.22 0.92 2v83D1 GLN 5 HA 0.00 -0.03 0.23 -0.75 4.36 3.80 2v83D1 GLN 5 HB2 0.00 -0.00 0.10 -0.04 2.15 2.21 2v83D1 GLN 5 HB3 0.00 0.02 0.17 -0.04 2.02 2.16 2v83D1 GLN 5 HG2 0.00 -0.01 0.05 -0.04 2.40 2.40 2v83D1 GLN 5 HG3 0.00 0.01 0.05 -0.04 2.39 2.40 2v83D1 GLN 5 HE21 0.00 0.00 0.03 -0.04 6.97 6.96 2v83D1 GLN 5 HE22 0.00 0.00 0.02 -0.04 7.69 7.67 2v83D1 THR 6 H 0.00 0.16 -0.08 -0.55 8.28 7.81 2v83D1 THR 6 HA 0.00 0.21 0.82 -0.75 4.39 4.67 2v83D1 THR 6 HB 0.00 -0.01 0.07 -0.04 4.32 4.34 2v83D1 THR 6 HG23 0.00 0.00 -0.05 -0.04 1.22 1.13 2v83D1 ALA 7 H 0.00 0.02 -0.09 -0.55 8.40 7.79 2v83D1 ALA 7 HA 0.00 0.03 0.48 -0.75 4.34 4.10 2v83D1 ALA 7 HB3 0.00 0.02 0.02 -0.04 1.41 1.40 2v83D1 ARG 8 H 0.00 0.09 0.16 -0.55 8.46 8.16 2v83D1 ARG 8 HA 0.00 0.05 0.44 -0.75 4.34 4.08 2v83D1 ARG 8 HB2 0.00 0.04 0.01 -0.04 1.90 1.91 2v83D1 ARG 8 HB3 0.00 0.04 0.11 -0.04 1.80 1.91 2v83D1 ARG 8 HG2 0.00 -0.11 0.23 -0.04 1.67 1.75 2v83D1 ARG 8 HG3 0.00 0.01 0.10 -0.04 1.67 1.73 2v83D1 ARG 8 HD2 0.00 0.09 0.15 -0.04 3.22 3.42 2v83D1 ARG 8 HD3 0.00 -0.02 0.09 -0.04 3.22 3.25 2v83D1 LYS 9 H 0.00 0.15 0.08 -0.55 8.42 8.09 2v83D1 LYS 9 HA 0.00 0.17 0.39 -0.75 4.32 4.12 2v83D1 LYS 9 HB2 0.00 -0.00 0.06 -0.04 1.87 1.88 2v83D1 LYS 9 HB3 0.00 0.04 0.01 -0.04 1.79 1.80 2v83D1 LYS 9 HG2 0.00 0.09 0.05 -0.04 1.46 1.56 2v83D1 LYS 9 HG3 0.00 -0.06 0.12 -0.04 1.46 1.48 2v83D1 LYS 9 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 2v83D1 LYS 9 HD3 0.00 -0.01 0.03 -0.04 1.68 1.65 2v83D1 LYS 9 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 2v83D1 LYS 9 HE3 0.00 0.01 0.01 -0.04 2.99 2.97