============================================================================= 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 ============================================================================= 1mvuP1 VAL 1 HA 0.00 -0.02 0.24 -0.75 4.13 3.59 1mvuP1 VAL 1 HB 0.00 -0.04 0.06 -0.04 2.12 2.10 1mvuP1 VAL 1 HG13 0.00 -0.06 -0.05 -0.04 0.97 0.82 1mvuP1 VAL 1 HG23 0.00 0.04 0.05 -0.04 0.95 0.99 1mvuP1 VAL 2 H 0.00 0.16 0.11 -0.55 8.24 7.97 1mvuP1 VAL 2 HA 0.00 0.12 0.40 -0.75 4.13 3.90 1mvuP1 VAL 2 HB 0.00 -0.04 0.15 -0.04 2.12 2.19 1mvuP1 VAL 2 HG13 0.00 0.02 -0.10 -0.04 0.97 0.84 1mvuP1 VAL 2 HG23 0.00 0.03 0.08 -0.04 0.95 1.01 1mvuP1 GLN 3 H 0.00 0.12 -0.09 -0.55 8.47 7.96 1mvuP1 GLN 3 HA 0.00 0.08 0.38 -0.75 4.36 4.06 1mvuP1 GLN 3 HB2 0.00 0.01 0.10 -0.04 2.15 2.22 1mvuP1 GLN 3 HB3 0.00 0.02 0.01 -0.04 2.02 2.02 1mvuP1 GLN 3 HG2 0.00 0.04 -0.01 -0.04 2.40 2.39 1mvuP1 GLN 3 HG3 0.00 0.01 -0.10 -0.04 2.39 2.26 1mvuP1 GLN 3 HE21 0.00 0.04 0.00 -0.04 6.97 6.97 1mvuP1 GLN 3 HE22 0.00 -0.01 0.02 -0.04 7.69 7.66 1mvuP1 GLU 4 H 0.00 0.18 -0.40 -0.55 8.60 7.83 1mvuP1 GLU 4 HA 0.00 0.03 0.42 -0.75 4.29 3.99 1mvuP1 GLU 4 HB2 0.00 -0.06 0.08 -0.04 2.09 2.06 1mvuP1 GLU 4 HB3 0.00 0.27 0.09 -0.04 1.99 2.31 1mvuP1 GLU 4 HG2 0.00 0.04 0.00 -0.04 2.34 2.34 1mvuP1 GLU 4 HG3 0.00 -0.02 -0.06 -0.04 2.34 2.22 1mvuP1 ALA 5 H 0.00 0.41 -0.16 -0.55 8.40 8.11 1mvuP1 ALA 5 HA 0.00 0.04 0.44 -0.75 4.34 4.06 1mvuP1 ALA 5 HB3 0.00 0.04 0.10 -0.04 1.41 1.51 1mvuP1 LEU 6 H 0.00 0.44 -0.13 -0.55 8.37 8.13 1mvuP1 LEU 6 HA 0.00 0.04 0.47 -0.75 4.35 4.10 1mvuP1 LEU 6 HB2 0.00 0.10 0.15 -0.04 1.64 1.85 1mvuP1 LEU 6 HB3 0.00 -0.02 0.04 -0.04 1.64 1.61 1mvuP1 LEU 6 HG 0.00 0.23 0.02 -0.04 1.64 1.84 1mvuP1 LEU 6 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 1mvuP1 LEU 6 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 1mvuP1 ASP 7 H 0.00 0.56 -0.10 -0.55 8.40 8.31 1mvuP1 ASP 7 HA 0.00 0.02 0.40 -0.75 4.63 4.30 1mvuP1 ASP 7 HB2 0.00 0.07 0.19 -0.04 2.71 2.92 1mvuP1 ASP 7 HB3 0.00 -0.03 -0.00 -0.04 2.70 2.63 1mvuP1 LYS 8 H 0.00 0.67 -0.07 -0.55 8.42 8.47 1mvuP1 LYS 8 HA 0.00 0.01 0.38 -0.75 4.32 3.95 1mvuP1 LYS 8 HB2 0.00 0.09 0.14 -0.04 1.87 2.06 1mvuP1 LYS 8 HB3 0.00 -0.08 0.00 -0.04 1.79 1.67 1mvuP1 LYS 8 HG2 0.00 -0.06 0.04 -0.04 1.46 1.39 1mvuP1 LYS 8 HG3 0.00 0.24 0.12 -0.04 1.46 1.77 1mvuP1 LYS 8 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.59 1mvuP1 LYS 8 HD3 0.00 0.08 -0.01 -0.04 1.68 1.71 1mvuP1 LYS 8 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1mvuP1 LYS 8 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.88 1mvuP1 ALA 9 H 0.00 0.53 -0.24 -0.55 8.40 8.14 1mvuP1 ALA 9 HA 0.00 -0.01 0.39 -0.75 4.34 3.96 1mvuP1 ALA 9 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 1mvuP1 ARG 10 H 0.00 0.49 -0.13 -0.55 8.46 8.27 1mvuP1 ARG 10 HA 0.00 0.05 0.48 -0.75 4.34 4.11 1mvuP1 ARG 10 HB2 0.00 0.10 0.12 -0.04 1.90 2.09 1mvuP1 ARG 10 HB3 0.00 -0.05 0.09 -0.04 1.80 1.80 1mvuP1 ARG 10 HG2 0.00 -0.04 0.04 -0.04 1.67 1.63 1mvuP1 ARG 10 HG3 0.00 0.04 0.08 -0.04 1.67 1.75 1mvuP1 ARG 10 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 1mvuP1 ARG 10 HD3 0.00 -0.05 0.01 -0.04 3.22 3.13 1mvuP1 GLU 11 H 0.00 0.29 -0.43 -0.55 8.60 7.92 1mvuP1 GLU 11 HA 0.00 0.13 0.72 -0.75 4.29 4.39 1mvuP1 GLU 11 HB2 0.00 -0.05 0.08 -0.04 2.09 2.08 1mvuP1 GLU 11 HB3 0.00 -0.05 0.11 -0.04 1.99 2.01 1mvuP1 GLU 11 HG2 0.00 -0.04 -0.03 -0.04 2.34 2.22 1mvuP1 GLU 11 HG3 0.00 0.33 0.03 -0.04 2.34 2.66 1mvuP1 GLY 12 H 0.00 0.38 -0.29 -0.55 8.43 7.97 1mvuP1 GLY 12 HA2 0.00 0.03 0.31 -0.51 4.01 3.84 1mvuP1 GLY 12 HA3 0.00 0.06 0.47 -0.51 4.01 4.03 1mvuP1 ARG 13 H 0.00 0.40 -0.23 -0.55 8.46 8.09 1mvuP1 ARG 13 HA 0.00 0.20 0.60 -0.75 4.34 4.39 1mvuP1 ARG 13 HB2 0.00 -0.04 0.06 -0.04 1.90 1.88 1mvuP1 ARG 13 HB3 0.00 -0.03 0.03 -0.04 1.80 1.75 1mvuP1 ARG 13 HG2 0.00 0.03 -0.13 -0.04 1.67 1.53 1mvuP1 ARG 13 HG3 0.00 0.12 -0.25 -0.04 1.67 1.50 1mvuP1 ARG 13 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.11 1mvuP1 ARG 13 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.12