============================================================================= 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 ============================================================================= 2vpeR1 ALA 1 HA 0.00 -0.09 0.19 -0.75 4.34 3.69 2vpeR1 ALA 1 HB3 0.00 -0.00 -0.03 -0.04 1.41 1.33 2vpeR1 ARG 2 H 0.00 0.07 0.07 -0.55 8.46 8.05 2vpeR1 ARG 2 HA 0.00 0.06 0.60 -0.75 4.34 4.25 2vpeR1 ARG 2 HB2 0.00 -0.01 0.09 -0.04 1.90 1.94 2vpeR1 ARG 2 HB3 0.00 -0.04 0.18 -0.04 1.80 1.89 2vpeR1 ARG 2 HG2 0.00 -0.04 -0.01 -0.04 1.67 1.58 2vpeR1 ARG 2 HG3 0.00 0.02 -0.31 -0.04 1.67 1.34 2vpeR1 ARG 2 HD2 0.00 0.15 0.06 -0.04 3.22 3.38 2vpeR1 ARG 2 HD3 0.00 -0.05 0.02 -0.04 3.22 3.15 2vpeR1 THR 3 H 0.00 0.17 0.14 -0.55 8.28 8.04 2vpeR1 THR 3 HA 0.00 0.21 0.73 -0.75 4.39 4.58 2vpeR1 THR 3 HB 0.00 0.01 0.12 -0.04 4.32 4.41 2vpeR1 THR 3 HG23 0.00 0.05 -0.28 -0.04 1.22 0.95 2vpeR1 GLN 5 HA 0.00 -0.01 0.27 -0.75 4.36 3.86 2vpeR1 GLN 5 HB2 0.00 -0.04 0.11 -0.04 2.15 2.18 2vpeR1 GLN 5 HB3 0.00 -0.00 -0.09 -0.04 2.02 1.88 2vpeR1 GLN 5 HG2 0.00 -0.00 0.05 -0.04 2.40 2.40 2vpeR1 GLN 5 HG3 0.00 -0.00 0.06 -0.04 2.39 2.41 2vpeR1 GLN 5 HE21 0.00 -0.00 0.00 -0.04 6.97 6.93 2vpeR1 GLN 5 HE22 0.00 -0.00 0.02 -0.04 7.69 7.67 2vpeR1 THR 6 H 0.00 0.30 -1.09 -0.55 8.28 6.94 2vpeR1 THR 6 HA 0.00 -0.03 0.42 -0.75 4.39 4.02 2vpeR1 THR 6 HB 0.00 0.18 0.22 -0.04 4.32 4.68 2vpeR1 THR 6 HG23 0.00 -0.04 -0.06 -0.04 1.22 1.08 2vpeR1 ALA 7 H 0.00 0.09 0.11 -0.55 8.40 8.05 2vpeR1 ALA 7 HA 0.00 0.20 0.54 -0.75 4.34 4.33 2vpeR1 ALA 7 HB3 0.00 0.01 0.09 -0.04 1.41 1.47