============================================================================= 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 ============================================================================= 1hqjH1 ASP 2 HA 0.00 0.00 0.21 -0.75 4.63 4.09 1hqjH1 ASP 2 HB2 0.00 -0.01 0.03 -0.04 2.71 2.69 1hqjH1 ASP 2 HB3 0.00 0.02 -0.02 -0.04 2.70 2.67 1hqjH1 GLU 3 H 0.00 0.25 0.13 -0.55 8.60 8.44 1hqjH1 GLU 3 HA 0.00 0.11 0.46 -0.75 4.29 4.10 1hqjH1 GLU 3 HB2 0.00 0.03 -0.01 -0.04 2.09 2.08 1hqjH1 GLU 3 HB3 0.00 0.05 0.11 -0.04 1.99 2.11 1hqjH1 GLU 3 HG2 0.00 0.07 0.16 -0.04 2.34 2.52 1hqjH1 GLU 3 HG3 0.00 -0.18 0.19 -0.04 2.34 2.31 1hqjH1 LEU 4 H 0.00 0.17 0.04 -0.55 8.37 8.03 1hqjH1 LEU 4 HA 0.00 0.10 0.51 -0.75 4.35 4.21 1hqjH1 LEU 4 HB2 0.00 0.02 0.06 -0.04 1.64 1.68 1hqjH1 LEU 4 HB3 0.00 0.04 0.03 -0.04 1.64 1.68 1hqjH1 LEU 4 HG 0.00 -0.03 0.08 -0.04 1.64 1.65 1hqjH1 LEU 4 HD13 0.00 0.02 0.02 -0.04 0.93 0.92 1hqjH1 LEU 4 HD23 0.00 0.01 -0.02 -0.04 0.89 0.83 1hqjH1 GLU 5 H 0.00 0.11 -0.37 -0.55 8.60 7.80 1hqjH1 GLU 5 HA 0.00 0.06 0.40 -0.75 4.29 4.00 1hqjH1 GLU 5 HB2 0.00 0.00 0.05 -0.04 2.09 2.10 1hqjH1 GLU 5 HB3 0.00 0.12 0.04 -0.04 1.99 2.11 1hqjH1 GLU 5 HG2 0.00 0.02 -0.24 -0.04 2.34 2.08 1hqjH1 GLU 5 HG3 0.00 -0.02 0.02 -0.04 2.34 2.30 1hqjH1 ARG 6 H 0.00 0.50 -0.20 -0.55 8.46 8.21 1hqjH1 ARG 6 HA 0.00 0.02 0.44 -0.75 4.34 4.05 1hqjH1 ARG 7 H 0.00 0.41 -0.19 -0.55 8.46 8.13 1hqjH1 ARG 7 HA 0.00 0.04 0.48 -0.75 4.34 4.10 1hqjH1 ARG 7 HB2 0.00 0.08 0.18 -0.04 1.90 2.12 1hqjH1 ARG 7 HB3 0.00 -0.02 0.04 -0.04 1.80 1.77 1hqjH1 ARG 7 HG2 0.00 -0.02 0.04 -0.04 1.67 1.65 1hqjH1 ARG 7 HG3 0.00 0.02 0.06 -0.04 1.67 1.71 1hqjH1 ARG 7 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 1hqjH1 ARG 7 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.13 1hqjH1 ILE 8 H 0.00 0.55 -0.11 -0.55 8.25 8.15 1hqjH1 ILE 8 HA 0.00 0.02 0.54 -0.75 4.18 3.98 1hqjH1 ILE 8 HB 0.00 0.12 0.20 -0.04 1.89 2.17 1hqjH1 ILE 8 HG12 0.00 -0.03 0.04 -0.04 1.49 1.46 1hqjH1 ILE 8 HG13 0.00 0.01 0.06 -0.04 1.21 1.23 1hqjH1 ILE 8 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.76 1hqjH1 ILE 8 HD13 0.00 -0.02 -0.09 -0.04 0.88 0.73 1hqjH1 ARG 9 H 0.00 0.57 -0.16 -0.55 8.46 8.32 1hqjH1 ARG 9 HA 0.00 -0.00 0.44 -0.75 4.34 4.02 1hqjH1 ARG 9 HB2 0.00 0.14 0.18 -0.04 1.90 2.18 1hqjH1 ARG 9 HB3 0.00 -0.04 0.02 -0.04 1.80 1.74 1hqjH1 ARG 9 HG2 0.00 -0.04 0.03 -0.04 1.67 1.62 1hqjH1 ARG 9 HG3 0.00 0.06 0.05 -0.04 1.67 1.74 1hqjH1 ARG 9 HD2 0.00 -0.01 -0.12 -0.04 3.22 3.05 1hqjH1 ARG 9 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.15 1hqjH1 GLU 10 H 0.00 0.42 -0.24 -0.55 8.60 8.24 1hqjH1 GLU 10 HA 0.00 0.03 0.47 -0.75 4.29 4.04 1hqjH1 GLU 10 HB2 0.00 0.13 0.19 -0.04 2.09 2.37 1hqjH1 GLU 10 HB3 0.00 -0.04 0.02 -0.04 1.99 1.93 1hqjH1 GLU 10 HG2 0.00 -0.04 0.03 -0.04 2.34 2.29 1hqjH1 GLU 10 HG3 0.00 0.22 0.08 -0.04 2.34 2.59 1hqjH1 LEU 11 H 0.00 0.44 -0.15 -0.55 8.37 8.12 1hqjH1 LEU 11 HA 0.00 0.04 0.48 -0.75 4.35 4.12 1hqjH1 LEU 11 HB2 0.00 0.12 0.19 -0.04 1.64 1.91 1hqjH1 LEU 11 HB3 0.00 -0.04 0.02 -0.04 1.64 1.58 1hqjH1 LEU 11 HG 0.00 0.20 0.12 -0.04 1.64 1.92 1hqjH1 LEU 11 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.85 1hqjH1 LEU 11 HD23 0.00 -0.02 0.00 -0.04 0.89 0.84 1hqjH1 GLU 12 H 0.00 0.58 -0.07 -0.55 8.60 8.57 1hqjH1 GLU 12 HA 0.00 0.01 0.41 -0.75 4.29 3.96 1hqjH1 GLU 12 HB2 0.00 0.09 0.17 -0.04 2.09 2.31 1hqjH1 GLU 12 HB3 0.00 -0.04 0.02 -0.04 1.99 1.93 1hqjH1 GLU 12 HG2 0.00 -0.04 0.03 -0.04 2.34 2.29 1hqjH1 GLU 12 HG3 0.00 0.12 0.08 -0.04 2.34 2.50 1hqjH1 ALA 13 H 0.00 0.49 -0.29 -0.55 8.40 8.05 1hqjH1 ALA 13 HA 0.00 -0.01 0.36 -0.75 4.34 3.94 1hqjH1 ALA 13 HB3 0.00 0.03 0.11 -0.04 1.41 1.50 1hqjH1 ARG 14 H 0.00 0.37 -0.31 -0.55 8.46 7.96 1hqjH1 ARG 14 HA 0.00 0.04 0.43 -0.75 4.34 4.06 1hqjH1 ARG 14 HB2 0.00 0.00 0.18 -0.04 1.90 2.04 1hqjH1 ARG 14 HB3 0.00 0.00 0.02 -0.04 1.80 1.77 1hqjH1 ARG 14 HG2 0.00 0.00 0.04 -0.04 1.67 1.66 1hqjH1 ARG 14 HG3 0.00 0.00 0.02 -0.04 1.67 1.65 1hqjH1 ARG 14 HD2 0.00 0.25 0.07 -0.04 3.22 3.50 1hqjH1 ARG 14 HD3 0.00 0.00 -0.04 -0.04 3.22 3.14 1hqjH1 ILE 15 H 0.00 0.30 -0.35 -0.55 8.25 7.65 1hqjH1 ILE 15 HA 0.00 0.09 0.76 -0.75 4.18 4.27 1hqjH1 ILE 15 HB 0.00 0.14 0.16 -0.04 1.89 2.15 1hqjH1 ILE 15 HG12 0.00 0.15 0.01 -0.04 1.49 1.61 1hqjH1 ILE 15 HG13 0.00 -0.07 0.00 -0.04 1.21 1.10 1hqjH1 ILE 15 HG23 0.00 -0.03 -0.13 -0.04 0.93 0.73 1hqjH1 ILE 15 HD13 0.00 -0.01 -0.00 -0.04 0.88 0.83 1hqjH1 LYS 16 H 0.00 0.38 -0.15 -0.55 8.42 8.10 1hqjH1 LYS 16 HA 0.00 0.04 0.14 -0.75 4.32 3.75 1hqjH1 LYS 16 HB2 0.00 0.08 0.13 -0.04 1.87 2.04 1hqjH1 LYS 16 HB3 0.00 -0.06 0.07 -0.04 1.79 1.75 1hqjH1 LYS 16 HG2 0.00 -0.06 -0.01 -0.04 1.46 1.35 1hqjH1 LYS 16 HG3 0.00 0.07 0.03 -0.04 1.46 1.52 1hqjH1 LYS 16 HD2 0.00 -0.02 -0.15 -0.04 1.69 1.48 1hqjH1 LYS 16 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 1hqjH1 LYS 16 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1hqjH1 LYS 16 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.93