============================================================================= 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 ============================================================================= 1hqjE1 ASP 2 HA 0.00 0.02 0.22 -0.75 4.63 4.12 1hqjE1 ASP 2 HB2 0.00 0.03 0.08 -0.04 2.71 2.78 1hqjE1 ASP 2 HB3 0.00 -0.01 0.01 -0.04 2.70 2.66 1hqjE1 GLU 3 H 0.00 0.22 0.13 -0.55 8.60 8.40 1hqjE1 GLU 3 HA 0.00 0.10 0.37 -0.75 4.29 4.01 1hqjE1 GLU 3 HB2 0.00 0.04 0.12 -0.04 2.09 2.21 1hqjE1 GLU 3 HB3 0.00 -0.01 0.16 -0.04 1.99 2.10 1hqjE1 GLU 3 HG2 0.00 -0.04 -0.02 -0.04 2.34 2.24 1hqjE1 GLU 3 HG3 0.00 0.04 0.02 -0.04 2.34 2.36 1hqjE1 LEU 4 H 0.00 0.16 0.01 -0.55 8.37 8.00 1hqjE1 LEU 4 HA 0.00 0.10 0.46 -0.75 4.35 4.16 1hqjE1 LEU 4 HB2 0.00 0.01 0.08 -0.04 1.64 1.70 1hqjE1 LEU 4 HB3 0.00 0.04 0.02 -0.04 1.64 1.66 1hqjE1 LEU 4 HG 0.00 -0.03 0.07 -0.04 1.64 1.64 1hqjE1 LEU 4 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 1hqjE1 LEU 4 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 1hqjE1 GLU 5 H 0.00 0.14 -0.33 -0.55 8.60 7.86 1hqjE1 GLU 5 HA 0.00 0.05 0.41 -0.75 4.29 4.00 1hqjE1 GLU 5 HB2 0.00 -0.00 0.05 -0.04 2.09 2.10 1hqjE1 GLU 5 HB3 0.00 0.12 0.03 -0.04 1.99 2.10 1hqjE1 GLU 5 HG2 0.00 0.02 -0.10 -0.04 2.34 2.22 1hqjE1 GLU 5 HG3 0.00 -0.04 0.06 -0.04 2.34 2.31 1hqjE1 ARG 6 H 0.00 0.57 -0.13 -0.55 8.46 8.35 1hqjE1 ARG 6 HA 0.00 0.02 0.50 -0.75 4.34 4.11 1hqjE1 ARG 6 HB2 0.00 0.02 0.12 -0.04 1.90 2.01 1hqjE1 ARG 6 HB3 0.00 0.10 0.20 -0.04 1.80 2.06 1hqjE1 ARG 6 HG2 0.00 -0.01 -0.35 -0.04 1.67 1.27 1hqjE1 ARG 6 HG3 0.00 -0.03 0.01 -0.04 1.67 1.61 1hqjE1 ARG 6 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.14 1hqjE1 ARG 6 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.17 1hqjE1 ARG 7 H 0.00 0.48 -0.18 -0.55 8.46 8.21 1hqjE1 ARG 7 HA 0.00 0.02 0.37 -0.75 4.34 3.97 1hqjE1 ARG 7 HB2 0.00 0.09 0.19 -0.04 1.90 2.14 1hqjE1 ARG 7 HB3 0.00 -0.03 0.05 -0.04 1.80 1.78 1hqjE1 ARG 7 HG2 0.00 -0.03 0.04 -0.04 1.67 1.64 1hqjE1 ARG 7 HG3 0.00 0.06 0.09 -0.04 1.67 1.78 1hqjE1 ARG 7 HD2 0.00 -0.04 -0.02 -0.04 3.22 3.12 1hqjE1 ARG 7 HD3 0.00 -0.02 -0.05 -0.04 3.22 3.11 1hqjE1 ILE 8 H 0.00 0.54 -0.10 -0.55 8.25 8.15 1hqjE1 ILE 8 HA 0.00 0.02 0.54 -0.75 4.18 3.98 1hqjE1 ILE 8 HB 0.00 0.07 0.19 -0.04 1.89 2.11 1hqjE1 ILE 8 HG12 0.00 -0.03 0.03 -0.04 1.49 1.45 1hqjE1 ILE 8 HG13 0.00 0.06 0.06 -0.04 1.21 1.28 1hqjE1 ILE 8 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.77 1hqjE1 ILE 8 HD13 0.00 -0.02 -0.08 -0.04 0.88 0.74 1hqjE1 ARG 9 H 0.00 0.69 -0.08 -0.55 8.46 8.52 1hqjE1 ARG 9 HA 0.00 -0.02 0.44 -0.75 4.34 4.01 1hqjE1 ARG 9 HB2 0.00 0.17 0.24 -0.04 1.90 2.28 1hqjE1 ARG 9 HB3 0.00 -0.04 -0.01 -0.04 1.80 1.71 1hqjE1 ARG 9 HG2 0.00 -0.05 0.05 -0.04 1.67 1.63 1hqjE1 ARG 9 HG3 0.00 0.05 0.04 -0.04 1.67 1.71 1hqjE1 ARG 9 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.17 1hqjE1 ARG 9 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 1hqjE1 GLU 10 H 0.00 0.51 -0.18 -0.55 8.60 8.38 1hqjE1 GLU 10 HA 0.00 0.02 0.47 -0.75 4.29 4.03 1hqjE1 GLU 10 HB2 0.00 -0.01 0.10 -0.04 2.09 2.13 1hqjE1 GLU 10 HB3 0.00 0.12 0.17 -0.04 1.99 2.24 1hqjE1 GLU 10 HG2 0.00 -0.02 -0.02 -0.04 2.34 2.26 1hqjE1 GLU 10 HG3 0.00 0.01 -0.33 -0.04 2.34 1.98 1hqjE1 LEU 11 H 0.00 0.46 -0.12 -0.55 8.37 8.17 1hqjE1 LEU 11 HA 0.00 0.02 0.50 -0.75 4.35 4.12 1hqjE1 LEU 11 HB2 0.00 0.12 0.20 -0.04 1.64 1.92 1hqjE1 LEU 11 HB3 0.00 -0.05 0.05 -0.04 1.64 1.60 1hqjE1 LEU 11 HG 0.00 0.19 0.14 -0.04 1.64 1.93 1hqjE1 LEU 11 HD13 0.00 -0.03 -0.00 -0.04 0.93 0.86 1hqjE1 LEU 11 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 1hqjE1 GLU 12 H 0.00 0.63 -0.11 -0.55 8.60 8.57 1hqjE1 GLU 12 HA 0.00 -0.03 0.46 -0.75 4.29 3.97 1hqjE1 GLU 12 HB2 0.00 0.12 0.19 -0.04 2.09 2.35 1hqjE1 GLU 12 HB3 0.00 -0.04 0.01 -0.04 1.99 1.92 1hqjE1 GLU 12 HG2 0.00 -0.05 0.02 -0.04 2.34 2.27 1hqjE1 GLU 12 HG3 0.00 0.12 0.05 -0.04 2.34 2.46 1hqjE1 ALA 13 H 0.00 0.60 -0.12 -0.55 8.40 8.33 1hqjE1 ALA 13 HA 0.00 -0.01 0.41 -0.75 4.34 3.99 1hqjE1 ALA 13 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 1hqjE1 ARG 14 H 0.00 0.35 -0.32 -0.55 8.46 7.94 1hqjE1 ARG 14 HA 0.00 0.05 0.52 -0.75 4.34 4.16 1hqjE1 ARG 14 HB2 0.00 0.09 0.19 -0.04 1.90 2.14 1hqjE1 ARG 14 HB3 0.00 -0.05 0.01 -0.04 1.80 1.71 1hqjE1 ARG 14 HG2 0.00 -0.05 0.02 -0.04 1.67 1.60 1hqjE1 ARG 14 HG3 0.00 0.09 0.05 -0.04 1.67 1.77 1hqjE1 ARG 14 HD2 0.00 0.01 -0.02 -0.04 3.22 3.16 1hqjE1 ARG 14 HD3 0.00 -0.03 0.00 -0.04 3.22 3.15 1hqjE1 ILE 15 H 0.00 0.46 0.00 -0.55 8.25 8.16 1hqjE1 ILE 15 HA 0.00 0.06 0.39 -0.75 4.18 3.87 1hqjE1 ILE 15 HB 0.00 0.06 0.13 -0.04 1.89 2.04 1hqjE1 ILE 15 HG12 0.00 -0.03 0.00 -0.04 1.49 1.42 1hqjE1 ILE 15 HG13 0.00 0.00 0.04 -0.04 1.21 1.21 1hqjE1 ILE 15 HG23 0.00 -0.02 -0.13 -0.04 0.93 0.74 1hqjE1 ILE 15 HD13 0.00 -0.03 -0.02 -0.04 0.88 0.79 1hqjE1 LYS 16 H 0.00 0.60 0.03 -0.55 8.42 8.49 1hqjE1 LYS 16 HA 0.00 0.14 0.62 -0.75 4.32 4.32 1hqjE1 LYS 16 HB2 0.00 0.17 0.11 -0.04 1.87 2.11 1hqjE1 LYS 16 HB3 0.00 -0.06 0.06 -0.04 1.79 1.75 1hqjE1 LYS 16 HG2 0.00 0.00 -0.05 -0.04 1.46 1.37 1hqjE1 LYS 16 HG3 0.00 -0.05 -0.06 -0.04 1.46 1.30 1hqjE1 LYS 16 HD2 0.00 -0.04 0.02 -0.04 1.69 1.62 1hqjE1 LYS 16 HD3 0.00 -0.00 0.00 -0.04 1.68 1.64 1hqjE1 LYS 16 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1hqjE1 LYS 16 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.92