============================================================================= 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 ============================================================================= 1hqjG1 ASP 2 HA 0.00 -0.01 0.21 -0.75 4.63 4.07 1hqjG1 ASP 2 HB2 0.00 0.00 0.04 -0.04 2.71 2.71 1hqjG1 ASP 2 HB3 0.00 0.02 -0.04 -0.04 2.70 2.65 1hqjG1 GLU 3 H 0.00 0.25 0.13 -0.55 8.60 8.44 1hqjG1 GLU 3 HA 0.00 0.11 0.49 -0.75 4.29 4.14 1hqjG1 GLU 3 HB2 0.00 0.05 0.10 -0.04 2.09 2.20 1hqjG1 GLU 3 HB3 0.00 0.04 0.17 -0.04 1.99 2.16 1hqjG1 GLU 3 HG2 0.00 -0.03 0.03 -0.04 2.34 2.31 1hqjG1 GLU 3 HG3 0.00 0.02 -0.45 -0.04 2.34 1.87 1hqjG1 LEU 4 H 0.00 0.17 -0.01 -0.55 8.37 7.98 1hqjG1 LEU 4 HA 0.00 0.11 0.50 -0.75 4.35 4.20 1hqjG1 LEU 4 HB2 0.00 0.02 0.11 -0.04 1.64 1.74 1hqjG1 LEU 4 HB3 0.00 0.01 0.05 -0.04 1.64 1.67 1hqjG1 LEU 4 HG 0.00 -0.03 -0.05 -0.04 1.64 1.53 1hqjG1 LEU 4 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 1hqjG1 LEU 4 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 1hqjG1 GLU 5 H 0.00 0.13 -0.31 -0.55 8.60 7.87 1hqjG1 GLU 5 HA 0.00 0.05 0.38 -0.75 4.29 3.97 1hqjG1 GLU 5 HB2 0.00 -0.00 0.07 -0.04 2.09 2.12 1hqjG1 GLU 5 HB3 0.00 0.12 0.03 -0.04 1.99 2.10 1hqjG1 GLU 5 HG2 0.00 -0.01 -0.02 -0.04 2.34 2.27 1hqjG1 GLU 5 HG3 0.00 -0.02 0.05 -0.04 2.34 2.34 1hqjG1 ARG 6 H 0.00 0.50 -0.28 -0.55 8.46 8.12 1hqjG1 ARG 6 HA 0.00 0.02 0.49 -0.75 4.34 4.09 1hqjG1 ARG 7 H 0.00 0.41 -0.20 -0.55 8.46 8.12 1hqjG1 ARG 7 HA 0.00 0.04 0.53 -0.75 4.34 4.16 1hqjG1 ARG 7 HB2 0.00 0.11 0.18 -0.04 1.90 2.15 1hqjG1 ARG 7 HB3 0.00 -0.04 0.05 -0.04 1.80 1.77 1hqjG1 ARG 7 HG2 0.00 -0.02 0.04 -0.04 1.67 1.65 1hqjG1 ARG 7 HG3 0.00 0.06 0.08 -0.04 1.67 1.77 1hqjG1 ARG 7 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 1hqjG1 ARG 7 HD3 0.00 -0.03 0.01 -0.04 3.22 3.17 1hqjG1 ILE 8 H 0.00 0.47 -0.11 -0.55 8.25 8.07 1hqjG1 ILE 8 HA 0.00 0.03 0.53 -0.75 4.18 3.99 1hqjG1 ILE 8 HB 0.00 0.10 0.19 -0.04 1.89 2.14 1hqjG1 ILE 8 HG12 0.00 -0.02 0.02 -0.04 1.49 1.45 1hqjG1 ILE 8 HG13 0.00 0.12 0.04 -0.04 1.21 1.33 1hqjG1 ILE 8 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.77 1hqjG1 ILE 8 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.76 1hqjG1 ARG 9 H 0.00 0.68 -0.07 -0.55 8.46 8.52 1hqjG1 ARG 9 HA 0.00 -0.01 0.42 -0.75 4.34 3.99 1hqjG1 ARG 9 HB2 0.00 0.11 0.17 -0.04 1.90 2.14 1hqjG1 ARG 9 HB3 0.00 0.10 0.12 -0.04 1.80 1.98 1hqjG1 ARG 9 HG2 0.00 0.00 -0.05 -0.04 1.67 1.58 1hqjG1 ARG 9 HG3 0.00 -0.04 0.06 -0.04 1.67 1.66 1hqjG1 ARG 9 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1hqjG1 ARG 9 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.16 1hqjG1 GLU 10 H 0.00 0.48 -0.22 -0.55 8.60 8.31 1hqjG1 GLU 10 HA 0.00 0.02 0.46 -0.75 4.29 4.02 1hqjG1 GLU 10 HB2 0.00 0.01 0.13 -0.04 2.09 2.20 1hqjG1 GLU 10 HB3 0.00 0.12 0.19 -0.04 1.99 2.26 1hqjG1 GLU 10 HG2 0.00 -0.03 -0.00 -0.04 2.34 2.27 1hqjG1 GLU 10 HG3 0.00 0.01 -0.22 -0.04 2.34 2.09 1hqjG1 LEU 11 H 0.00 0.49 -0.11 -0.55 8.37 8.20 1hqjG1 LEU 11 HA 0.00 0.02 0.50 -0.75 4.35 4.12 1hqjG1 LEU 11 HB2 0.00 0.12 0.22 -0.04 1.64 1.95 1hqjG1 LEU 11 HB3 0.00 -0.06 0.04 -0.04 1.64 1.58 1hqjG1 LEU 11 HG 0.00 0.09 0.10 -0.04 1.64 1.79 1hqjG1 LEU 11 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.85 1hqjG1 LEU 11 HD23 0.00 -0.01 0.03 -0.04 0.89 0.86 1hqjG1 GLU 12 H 0.00 0.66 -0.09 -0.55 8.60 8.62 1hqjG1 GLU 12 HA 0.00 -0.05 0.48 -0.75 4.29 3.97 1hqjG1 GLU 12 HB2 0.00 0.10 0.16 -0.04 2.09 2.32 1hqjG1 GLU 12 HB3 0.00 -0.05 0.01 -0.04 1.99 1.91 1hqjG1 GLU 12 HG2 0.00 -0.06 0.01 -0.04 2.34 2.25 1hqjG1 GLU 12 HG3 0.00 0.17 0.04 -0.04 2.34 2.51 1hqjG1 ALA 13 H 0.00 0.61 -0.09 -0.55 8.40 8.38 1hqjG1 ALA 13 HA 0.00 0.01 0.41 -0.75 4.34 4.00 1hqjG1 ALA 13 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 1hqjG1 ARG 14 H 0.00 0.29 -0.35 -0.55 8.46 7.85 1hqjG1 ARG 14 HA 0.00 0.04 0.50 -0.75 4.34 4.13 1hqjG1 ARG 14 HB2 0.00 0.07 0.19 -0.04 1.90 2.11 1hqjG1 ARG 14 HB3 0.00 -0.07 0.01 -0.04 1.80 1.69 1hqjG1 ARG 14 HG2 0.00 -0.05 0.02 -0.04 1.67 1.59 1hqjG1 ARG 14 HG3 0.00 0.10 0.04 -0.04 1.67 1.77 1hqjG1 ARG 14 HD2 0.00 -0.00 -0.03 -0.04 3.22 3.15 1hqjG1 ARG 14 HD3 0.00 -0.04 -0.00 -0.04 3.22 3.14 1hqjG1 ILE 15 H 0.00 0.45 0.02 -0.55 8.25 8.17 1hqjG1 ILE 15 HA 0.00 0.05 0.35 -0.75 4.18 3.82 1hqjG1 ILE 15 HB 0.00 0.07 0.12 -0.04 1.89 2.05 1hqjG1 ILE 15 HG12 0.00 -0.04 0.00 -0.04 1.49 1.41 1hqjG1 ILE 15 HG13 0.00 -0.01 0.00 -0.04 1.21 1.16 1hqjG1 ILE 15 HG23 0.00 -0.03 -0.13 -0.04 0.93 0.73 1hqjG1 ILE 15 HD13 0.00 -0.03 -0.01 -0.04 0.88 0.80 1hqjG1 LYS 16 H 0.00 0.50 0.02 -0.55 8.42 8.39 1hqjG1 LYS 16 HA 0.00 0.14 0.61 -0.75 4.32 4.31 1hqjG1 LYS 16 HB2 0.00 0.16 0.11 -0.04 1.87 2.10 1hqjG1 LYS 16 HB3 0.00 -0.05 0.06 -0.04 1.79 1.76 1hqjG1 LYS 16 HG2 0.00 -0.00 -0.04 -0.04 1.46 1.37 1hqjG1 LYS 16 HG3 0.00 -0.05 -0.08 -0.04 1.46 1.28 1hqjG1 LYS 16 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 1hqjG1 LYS 16 HD3 0.00 0.01 0.01 -0.04 1.68 1.65 1hqjG1 LYS 16 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1hqjG1 LYS 16 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.91