============================================================================= 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 ============================================================================= 2v83E1 ALA 1 HA 0.00 -0.12 0.21 -0.75 4.34 3.68 2v83E1 ALA 1 HB3 0.00 -0.00 -0.00 -0.04 1.41 1.36 2v83E1 ARG 2 H 0.00 0.03 0.09 -0.55 8.46 8.02 2v83E1 ARG 2 HA 0.00 0.07 0.50 -0.75 4.34 4.15 2v83E1 ARG 2 HB2 0.00 -0.03 0.09 -0.04 1.90 1.91 2v83E1 ARG 2 HB3 0.00 0.03 0.04 -0.04 1.80 1.83 2v83E1 ARG 2 HG2 0.00 -0.03 0.07 -0.04 1.67 1.67 2v83E1 ARG 2 HG3 0.00 -0.01 0.03 -0.04 1.67 1.65 2v83E1 ARG 2 HD2 0.00 0.02 0.03 -0.04 3.22 3.23 2v83E1 ARG 2 HD3 0.00 0.05 -0.09 -0.04 3.22 3.14 2v83E1 THR 3 H 0.00 0.23 0.11 -0.55 8.28 8.08 2v83E1 THR 3 HA 0.00 0.19 0.54 -0.75 4.39 4.37 2v83E1 THR 3 HB 0.00 0.01 0.05 -0.04 4.32 4.33 2v83E1 THR 3 HG23 0.00 0.04 -0.29 -0.04 1.22 0.93 2v83E1 GLN 5 HA 0.00 -0.04 0.22 -0.75 4.36 3.79 2v83E1 GLN 5 HB2 0.00 -0.00 0.13 -0.04 2.15 2.23 2v83E1 GLN 5 HB3 0.00 0.01 0.16 -0.04 2.02 2.15 2v83E1 GLN 5 HG2 0.00 -0.01 0.05 -0.04 2.40 2.40 2v83E1 GLN 5 HG3 0.00 0.00 0.05 -0.04 2.39 2.40 2v83E1 GLN 5 HE21 0.00 0.00 0.03 -0.04 6.97 6.97 2v83E1 GLN 5 HE22 0.00 0.00 0.02 -0.04 7.69 7.67 2v83E1 THR 6 H 0.00 0.16 -0.08 -0.55 8.28 7.81 2v83E1 THR 6 HA 0.00 0.24 0.91 -0.75 4.39 4.78 2v83E1 THR 6 HB 0.00 -0.01 0.14 -0.04 4.32 4.41 2v83E1 THR 6 HG23 0.00 0.01 -0.12 -0.04 1.22 1.06 2v83E1 ALA 7 H 0.00 0.07 -0.08 -0.55 8.40 7.84 2v83E1 ALA 7 HA 0.00 0.12 0.71 -0.75 4.34 4.42 2v83E1 ALA 7 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 2v83E1 ARG 8 H 0.00 0.08 0.15 -0.55 8.46 8.14 2v83E1 ARG 8 HA 0.00 0.02 0.36 -0.75 4.34 3.96 2v83E1 LYS 9 H 0.00 0.14 0.08 -0.55 8.42 8.08 2v83E1 LYS 9 HA 0.00 0.21 0.63 -0.75 4.32 4.40 2v83E1 LYS 9 HB2 0.00 0.14 -0.15 -0.04 1.87 1.82 2v83E1 LYS 9 HB3 0.00 -0.00 0.05 -0.04 1.79 1.80 2v83E1 LYS 9 HG2 0.00 -0.03 0.04 -0.04 1.46 1.43 2v83E1 LYS 9 HG3 0.00 0.01 0.01 -0.04 1.46 1.44 2v83E1 LYS 9 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 2v83E1 LYS 9 HD3 0.00 -0.02 0.00 -0.04 1.68 1.63 2v83E1 LYS 9 HE2 0.00 0.03 -0.03 -0.04 2.99 2.95 2v83E1 LYS 9 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95