============================================================================= 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 ============================================================================= 1l4xH1 ASP 1 HA 0.00 -0.06 0.17 -0.75 4.63 3.99 1l4xH1 ASP 1 HB2 0.00 -0.02 0.11 -0.04 2.71 2.76 1l4xH1 ASP 1 HB3 0.00 0.05 0.06 -0.04 2.70 2.78 1l4xH1 GLU 2 H 0.00 0.28 0.12 -0.55 8.60 8.45 1l4xH1 GLU 2 HA 0.00 0.11 0.48 -0.75 4.29 4.12 1l4xH1 GLU 2 HB2 0.00 -0.01 0.16 -0.04 2.09 2.20 1l4xH1 GLU 2 HB3 0.00 0.03 -0.00 -0.04 1.99 1.97 1l4xH1 GLU 2 HG2 0.00 0.04 0.05 -0.04 2.34 2.38 1l4xH1 GLU 2 HG3 0.00 0.03 0.04 -0.04 2.34 2.37 1l4xH1 LEU 3 H 0.00 0.14 -0.00 -0.55 8.37 7.96 1l4xH1 LEU 3 HA 0.00 0.11 0.49 -0.75 4.35 4.20 1l4xH1 LEU 3 HB2 0.00 0.04 0.10 -0.04 1.64 1.74 1l4xH1 LEU 3 HB3 0.00 -0.03 0.10 -0.04 1.64 1.67 1l4xH1 LEU 3 HG 0.00 0.01 -0.17 -0.04 1.64 1.44 1l4xH1 LEU 3 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 1l4xH1 LEU 3 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 1l4xH1 GLU 4 H 0.00 0.06 -0.26 -0.55 8.60 7.86 1l4xH1 GLU 4 HA 0.00 0.05 0.30 -0.75 4.29 3.88 1l4xH1 GLU 4 HB2 0.00 -0.01 0.07 -0.04 2.09 2.11 1l4xH1 GLU 4 HB3 0.00 0.11 0.06 -0.04 1.99 2.12 1l4xH1 GLU 4 HG2 0.00 0.02 -0.44 -0.04 2.34 1.89 1l4xH1 GLU 4 HG3 0.00 -0.02 0.02 -0.04 2.34 2.30 1l4xH1 ARG 5 H 0.00 0.49 -0.22 -0.55 8.46 8.18 1l4xH1 ARG 5 HA 0.00 0.04 0.56 -0.75 4.34 4.19 1l4xH1 ARG 5 HB2 0.00 0.08 0.14 -0.04 1.90 2.08 1l4xH1 ARG 5 HB3 0.00 -0.03 0.00 -0.04 1.80 1.74 1l4xH1 ARG 5 HG2 0.00 -0.04 0.02 -0.04 1.67 1.61 1l4xH1 ARG 5 HG3 0.00 0.09 0.05 -0.04 1.67 1.77 1l4xH1 ARG 5 HD2 0.00 0.00 -0.04 -0.04 3.22 3.14 1l4xH1 ARG 5 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 1l4xH1 ALA 6 H 0.00 0.48 -0.11 -0.55 8.40 8.22 1l4xH1 ALA 6 HA 0.00 0.03 0.46 -0.75 4.34 4.08 1l4xH1 ALA 6 HB3 0.00 0.02 0.14 -0.04 1.41 1.53 1l4xH1 ILE 7 H 0.00 0.54 -0.19 -0.55 8.25 8.05 1l4xH1 ILE 7 HA 0.00 0.06 0.55 -0.75 4.18 4.03 1l4xH1 ILE 7 HB 0.00 0.09 0.13 -0.04 1.89 2.07 1l4xH1 ILE 7 HG12 0.00 -0.01 0.02 -0.04 1.49 1.45 1l4xH1 ILE 7 HG13 0.00 -0.00 0.01 -0.04 1.21 1.17 1l4xH1 ILE 7 HG23 0.00 -0.01 -0.16 -0.04 0.93 0.72 1l4xH1 ILE 7 HD13 0.00 -0.02 -0.07 -0.04 0.88 0.75 1l4xH1 ARG 8 H 0.00 0.56 -0.02 -0.55 8.46 8.45 1l4xH1 ARG 8 HA 0.00 0.02 0.48 -0.75 4.34 4.09 1l4xH1 ARG 8 HB2 0.00 0.05 0.13 -0.04 1.90 2.04 1l4xH1 ARG 8 HB3 0.00 -0.04 0.09 -0.04 1.80 1.81 1l4xH1 ARG 8 HG2 0.00 -0.08 0.06 -0.04 1.67 1.60 1l4xH1 ARG 8 HG3 0.00 0.47 0.18 -0.04 1.67 2.28 1l4xH1 ARG 8 HD2 0.00 -0.03 0.01 -0.04 3.22 3.17 1l4xH1 ARG 8 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 1l4xH1 GLU 9 H 0.00 0.58 -0.22 -0.55 8.60 8.42 1l4xH1 GLU 9 HA 0.00 0.03 0.44 -0.75 4.29 4.00 1l4xH1 GLU 9 HB2 0.00 0.07 0.10 -0.04 2.09 2.22 1l4xH1 GLU 9 HB3 0.00 -0.04 0.04 -0.04 1.99 1.95 1l4xH1 GLU 9 HG2 0.00 -0.05 0.01 -0.04 2.34 2.26 1l4xH1 GLU 9 HG3 0.00 0.05 0.08 -0.04 2.34 2.43 1l4xH1 LEU 10 H 0.00 0.36 -0.30 -0.55 8.37 7.89 1l4xH1 LEU 10 HA 0.00 0.04 0.52 -0.75 4.35 4.15 1l4xH1 LEU 10 HB2 0.00 0.04 0.15 -0.04 1.64 1.79 1l4xH1 LEU 10 HB3 0.00 0.09 0.25 -0.04 1.64 1.94 1l4xH1 LEU 10 HG 0.00 -0.00 -0.23 -0.04 1.64 1.37 1l4xH1 LEU 10 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 1l4xH1 LEU 10 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.83 1l4xH1 ALA 11 H 0.00 0.62 -0.03 -0.55 8.40 8.44 1l4xH1 ALA 11 HA 0.00 0.01 0.31 -0.75 4.34 3.91 1l4xH1 ALA 11 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 1l4xH1 ALA 12 H 0.00 0.45 -0.31 -0.55 8.40 8.00 1l4xH1 ALA 12 HA 0.00 -0.01 0.38 -0.75 4.34 3.95 1l4xH1 ALA 12 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 1l4xH1 ARG 13 H 0.00 0.33 -0.34 -0.55 8.46 7.89 1l4xH1 ARG 13 HA 0.00 0.03 0.59 -0.75 4.34 4.20 1l4xH1 ARG 13 HB2 0.00 0.03 0.15 -0.04 1.90 2.04 1l4xH1 ARG 13 HB3 0.00 0.10 0.20 -0.04 1.80 2.06 1l4xH1 ARG 13 HG2 0.00 0.01 -0.03 -0.04 1.67 1.61 1l4xH1 ARG 13 HG3 0.00 -0.06 0.05 -0.04 1.67 1.62 1l4xH1 ARG 13 HD2 0.00 -0.06 -0.00 -0.04 3.22 3.11 1l4xH1 ARG 13 HD3 0.00 -0.01 0.01 -0.04 3.22 3.19 1l4xH1 ILE 14 H 0.00 0.44 -0.08 -0.55 8.25 8.06 1l4xH1 ILE 14 HA 0.00 0.28 1.12 -0.75 4.18 4.83 1l4xH1 ILE 14 HB 0.00 -0.05 0.18 -0.04 1.89 1.98 1l4xH1 ILE 14 HG12 0.00 0.26 -0.06 -0.04 1.49 1.65 1l4xH1 ILE 14 HG13 0.00 -0.06 -0.18 -0.04 1.21 0.94 1l4xH1 ILE 14 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.77 1l4xH1 ILE 14 HD13 0.00 -0.04 -0.06 -0.04 0.88 0.73 1l4xH1 LYS 15 H 0.00 0.26 -0.19 -0.55 8.42 7.93 1l4xH1 LYS 15 HA 0.00 0.03 0.27 -0.75 4.32 3.87 1l4xH1 LYS 15 HB2 0.00 -0.08 0.07 -0.04 1.87 1.82 1l4xH1 LYS 15 HB3 0.00 0.12 0.07 -0.04 1.79 1.95 1l4xH1 LYS 15 HG2 0.00 0.16 0.05 -0.04 1.46 1.62 1l4xH1 LYS 15 HG3 0.00 -0.04 -0.01 -0.04 1.46 1.38 1l4xH1 LYS 15 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 1l4xH1 LYS 15 HD3 0.00 -0.04 0.01 -0.04 1.68 1.60 1l4xH1 LYS 15 HE2 0.00 0.07 0.03 -0.04 2.99 3.05 1l4xH1 LYS 15 HE3 0.00 -0.06 0.01 -0.04 2.99 2.90