============================================================================= 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 ============================================================================= 1hqjI1 ASP 2 HA 0.00 -0.03 0.21 -0.75 4.63 4.06 1hqjI1 ASP 2 HB2 0.00 0.05 0.06 -0.04 2.71 2.78 1hqjI1 ASP 2 HB3 0.00 0.02 -0.06 -0.04 2.70 2.63 1hqjI1 GLU 3 H 0.00 0.24 0.12 -0.55 8.60 8.42 1hqjI1 GLU 3 HA 0.00 0.09 0.61 -0.75 4.29 4.23 1hqjI1 GLU 3 HB2 0.00 0.04 0.16 -0.04 2.09 2.25 1hqjI1 GLU 3 HB3 0.00 0.00 0.06 -0.04 1.99 2.01 1hqjI1 GLU 3 HG2 0.00 -0.02 0.09 -0.04 2.34 2.37 1hqjI1 GLU 3 HG3 0.00 0.03 0.05 -0.04 2.34 2.37 1hqjI1 LEU 4 H 0.00 0.20 -0.08 -0.55 8.37 7.94 1hqjI1 LEU 4 HA 0.00 0.09 0.39 -0.75 4.35 4.07 1hqjI1 LEU 4 HB2 0.00 0.01 0.09 -0.04 1.64 1.69 1hqjI1 LEU 4 HB3 0.00 0.04 -0.00 -0.04 1.64 1.64 1hqjI1 LEU 4 HG 0.00 0.03 0.06 -0.04 1.64 1.69 1hqjI1 LEU 4 HD13 0.00 0.02 0.01 -0.04 0.93 0.91 1hqjI1 LEU 4 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 1hqjI1 GLU 5 H 0.00 0.13 -0.26 -0.55 8.60 7.92 1hqjI1 GLU 5 HA 0.00 0.05 0.34 -0.75 4.29 3.92 1hqjI1 GLU 5 HB2 0.00 0.02 0.07 -0.04 2.09 2.13 1hqjI1 GLU 5 HB3 0.00 0.01 0.11 -0.04 1.99 2.07 1hqjI1 GLU 5 HG2 0.00 0.03 -0.06 -0.04 2.34 2.27 1hqjI1 GLU 5 HG3 0.00 0.02 -0.66 -0.04 2.34 1.66 1hqjI1 ARG 6 H 0.00 0.59 -0.16 -0.55 8.46 8.33 1hqjI1 ARG 6 HA 0.00 0.02 0.51 -0.75 4.34 4.11 1hqjI1 ARG 7 H 0.00 0.51 -0.22 -0.55 8.46 8.19 1hqjI1 ARG 7 HA 0.00 0.02 0.44 -0.75 4.34 4.04 1hqjI1 ARG 7 HB2 0.00 0.12 0.17 -0.04 1.90 2.14 1hqjI1 ARG 7 HB3 0.00 -0.05 0.05 -0.04 1.80 1.76 1hqjI1 ARG 7 HG2 0.00 -0.04 0.03 -0.04 1.67 1.62 1hqjI1 ARG 7 HG3 0.00 0.09 0.08 -0.04 1.67 1.80 1hqjI1 ARG 7 HD2 0.00 -0.05 -0.04 -0.04 3.22 3.08 1hqjI1 ARG 7 HD3 0.00 -0.02 -0.07 -0.04 3.22 3.09 1hqjI1 ILE 8 H 0.00 0.45 -0.12 -0.55 8.25 8.03 1hqjI1 ILE 8 HA 0.00 0.03 0.56 -0.75 4.18 4.01 1hqjI1 ILE 8 HB 0.00 0.09 0.18 -0.04 1.89 2.13 1hqjI1 ILE 8 HG12 0.00 -0.02 0.02 -0.04 1.49 1.45 1hqjI1 ILE 8 HG13 0.00 -0.01 0.01 -0.04 1.21 1.17 1hqjI1 ILE 8 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.77 1hqjI1 ILE 8 HD13 0.00 0.00 -0.10 -0.04 0.88 0.74 1hqjI1 ARG 9 H 0.00 0.56 -0.09 -0.55 8.46 8.38 1hqjI1 ARG 9 HA 0.00 0.01 0.48 -0.75 4.34 4.07 1hqjI1 ARG 9 HB2 0.00 0.00 0.21 -0.04 1.90 2.07 1hqjI1 ARG 9 HB3 0.00 0.00 0.01 -0.04 1.80 1.77 1hqjI1 ARG 9 HG2 0.00 -0.04 0.05 -0.04 1.67 1.64 1hqjI1 ARG 9 HG3 0.00 0.00 0.07 -0.04 1.67 1.69 1hqjI1 ARG 9 HD2 0.00 0.00 0.01 -0.04 3.22 3.19 1hqjI1 ARG 9 HD3 0.00 0.00 0.00 -0.04 3.22 3.18 1hqjI1 GLU 10 H 0.00 0.43 -0.23 -0.55 8.60 8.25 1hqjI1 GLU 10 HA 0.00 0.03 0.50 -0.75 4.29 4.07 1hqjI1 GLU 10 HB2 0.00 0.00 0.10 -0.04 2.09 2.15 1hqjI1 GLU 10 HB3 0.00 0.00 0.07 -0.04 1.99 2.02 1hqjI1 GLU 10 HG2 0.00 -0.08 0.05 -0.04 2.34 2.27 1hqjI1 GLU 10 HG3 0.00 0.46 0.22 -0.04 2.34 2.97 1hqjI1 LEU 11 H 0.00 0.49 -0.10 -0.55 8.37 8.22 1hqjI1 LEU 11 HA 0.00 0.02 0.53 -0.75 4.35 4.14 1hqjI1 LEU 11 HB2 0.00 0.11 0.22 -0.04 1.64 1.93 1hqjI1 LEU 11 HB3 0.00 -0.04 0.00 -0.04 1.64 1.56 1hqjI1 LEU 11 HG 0.00 0.05 0.08 -0.04 1.64 1.73 1hqjI1 LEU 11 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 1hqjI1 LEU 11 HD23 0.00 -0.01 0.03 -0.04 0.89 0.86 1hqjI1 GLU 12 H 0.00 0.60 -0.14 -0.55 8.60 8.52 1hqjI1 GLU 12 HA 0.00 0.01 0.40 -0.75 4.29 3.94 1hqjI1 GLU 12 HB2 0.00 0.09 0.19 -0.04 2.09 2.33 1hqjI1 GLU 12 HB3 0.00 -0.04 0.00 -0.04 1.99 1.91 1hqjI1 GLU 12 HG2 0.00 -0.04 0.02 -0.04 2.34 2.28 1hqjI1 GLU 12 HG3 0.00 0.04 0.04 -0.04 2.34 2.38 1hqjI1 ALA 13 H 0.00 0.52 -0.18 -0.55 8.40 8.19 1hqjI1 ALA 13 HA 0.00 0.01 0.47 -0.75 4.34 4.06 1hqjI1 ALA 13 HB3 0.00 0.02 0.12 -0.04 1.41 1.50 1hqjI1 ARG 14 H 0.00 0.40 -0.28 -0.55 8.46 8.03 1hqjI1 ARG 14 HA 0.00 -0.00 0.28 -0.75 4.34 3.87 1hqjI1 ARG 14 HB2 0.00 0.06 0.14 -0.04 1.90 2.05 1hqjI1 ARG 14 HB3 0.00 0.08 0.18 -0.04 1.80 2.02 1hqjI1 ARG 14 HG2 0.00 -0.05 -0.01 -0.04 1.67 1.57 1hqjI1 ARG 14 HG3 0.00 0.00 -0.13 -0.04 1.67 1.50 1hqjI1 ARG 14 HD2 0.00 0.01 0.07 -0.04 3.22 3.26 1hqjI1 ARG 14 HD3 0.00 -0.02 0.02 -0.04 3.22 3.18 1hqjI1 ILE 15 H 0.00 0.42 -0.18 -0.55 8.25 7.94 1hqjI1 ILE 15 HA 0.00 0.11 0.54 -0.75 4.18 4.08 1hqjI1 ILE 15 HB 0.00 -0.05 0.14 -0.04 1.89 1.94 1hqjI1 ILE 15 HG12 0.00 0.21 0.08 -0.04 1.49 1.74 1hqjI1 ILE 15 HG13 0.00 0.06 -0.19 -0.04 1.21 1.04 1hqjI1 ILE 15 HG23 0.00 -0.01 0.00 -0.04 0.93 0.88 1hqjI1 ILE 15 HD13 0.00 -0.04 -0.03 -0.04 0.88 0.77 1hqjI1 LYS 16 H 0.00 0.31 -0.59 -0.55 8.42 7.59 1hqjI1 LYS 16 HA 0.00 0.10 0.40 -0.75 4.32 4.06 1hqjI1 LYS 16 HB2 0.00 0.30 0.10 -0.04 1.87 2.23 1hqjI1 LYS 16 HB3 0.00 0.01 0.10 -0.04 1.79 1.85 1hqjI1 LYS 16 HG2 0.00 -0.04 0.04 -0.04 1.46 1.42 1hqjI1 LYS 16 HG3 0.00 -0.02 -0.00 -0.04 1.46 1.39 1hqjI1 LYS 16 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 1hqjI1 LYS 16 HD3 0.00 -0.06 0.00 -0.04 1.68 1.58 1hqjI1 LYS 16 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 1hqjI1 LYS 16 HE3 0.00 0.07 -0.09 -0.04 2.99 2.93