============================================================================= 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 ============================================================================= 1al1A1 GLU 1 HA 0.00 -0.12 0.16 -0.75 4.29 3.58 1al1A1 GLU 1 HB2 0.00 0.02 0.13 -0.04 2.09 2.19 1al1A1 GLU 1 HB3 0.00 0.05 0.07 -0.04 1.99 2.07 1al1A1 GLU 1 HG2 0.00 -0.00 -0.03 -0.04 2.34 2.27 1al1A1 GLU 1 HG3 0.00 -0.00 -0.15 -0.04 2.34 2.14 1al1A1 LEU 2 H 0.00 0.22 0.18 -0.55 8.37 8.23 1al1A1 LEU 2 HA 0.00 0.15 0.72 -0.75 4.35 4.46 1al1A1 LEU 2 HB2 0.00 0.06 0.09 -0.04 1.64 1.75 1al1A1 LEU 2 HB3 0.00 0.01 0.16 -0.04 1.64 1.77 1al1A1 LEU 2 HG 0.00 -0.05 -0.03 -0.04 1.64 1.52 1al1A1 LEU 2 HD13 0.00 0.01 0.04 -0.04 0.93 0.95 1al1A1 LEU 2 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 1al1A1 LEU 3 H 0.00 0.12 0.14 -0.55 8.37 8.08 1al1A1 LEU 3 HA 0.00 0.11 0.36 -0.75 4.35 4.06 1al1A1 LEU 3 HB2 0.00 0.02 0.11 -0.04 1.64 1.73 1al1A1 LEU 3 HB3 0.00 0.02 0.08 -0.04 1.64 1.70 1al1A1 LEU 3 HG 0.00 0.02 -0.09 -0.04 1.64 1.53 1al1A1 LEU 3 HD13 0.00 0.01 0.04 -0.04 0.93 0.93 1al1A1 LEU 3 HD23 0.00 0.01 -0.02 -0.04 0.89 0.85 1al1A1 LYS 4 H 0.00 -0.01 -0.44 -0.55 8.42 7.42 1al1A1 LYS 4 HA 0.00 0.11 0.31 -0.75 4.32 3.99 1al1A1 LYS 4 HB2 0.00 -0.06 0.03 -0.04 1.87 1.80 1al1A1 LYS 4 HB3 0.00 0.12 -0.04 -0.04 1.79 1.83 1al1A1 LYS 4 HG2 0.00 0.03 -0.04 -0.04 1.46 1.41 1al1A1 LYS 4 HG3 0.00 -0.01 -0.01 -0.04 1.46 1.40 1al1A1 LYS 4 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.64 1al1A1 LYS 4 HD3 0.00 0.03 -0.04 -0.04 1.68 1.63 1al1A1 LYS 4 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1al1A1 LYS 4 HE3 0.00 0.02 -0.06 -0.04 2.99 2.91 1al1A1 LYS 5 H 0.00 0.27 -0.36 -0.55 8.42 7.77 1al1A1 LYS 5 HA 0.00 0.06 0.37 -0.75 4.32 4.00 1al1A1 LYS 5 HB2 0.00 -0.00 0.20 -0.04 1.87 2.02 1al1A1 LYS 5 HB3 0.00 -0.00 0.04 -0.04 1.79 1.78 1al1A1 LEU 6 H 0.00 0.66 -0.08 -0.55 8.37 8.41 1al1A1 LEU 6 HA 0.00 -0.01 0.31 -0.75 4.35 3.89 1al1A1 LEU 6 HB2 0.00 -0.05 0.09 -0.04 1.64 1.64 1al1A1 LEU 6 HB3 0.00 0.12 0.14 -0.04 1.64 1.87 1al1A1 LEU 6 HG 0.00 0.04 -0.24 -0.04 1.64 1.40 1al1A1 LEU 6 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 1al1A1 LEU 6 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 1al1A1 LEU 7 H 0.00 0.54 -0.30 -0.55 8.37 8.06 1al1A1 LEU 7 HA 0.00 -0.05 0.39 -0.75 4.35 3.93 1al1A1 LEU 7 HB2 0.00 0.37 0.30 -0.04 1.64 2.27 1al1A1 LEU 7 HB3 0.00 -0.04 0.01 -0.04 1.64 1.57 1al1A1 LEU 7 HG 0.00 -0.08 0.06 -0.04 1.64 1.58 1al1A1 LEU 7 HD13 0.00 -0.04 -0.08 -0.04 0.93 0.77 1al1A1 LEU 7 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1al1A1 GLU 8 H 0.00 0.56 -0.25 -0.55 8.60 8.36 1al1A1 GLU 8 HA 0.00 0.06 0.47 -0.75 4.29 4.06 1al1A1 GLU 8 HB2 0.00 -0.02 -0.15 -0.04 2.09 1.88 1al1A1 GLU 8 HB3 0.00 -0.09 0.09 -0.04 1.99 1.95 1al1A1 GLU 8 HG2 0.00 -0.10 0.02 -0.04 2.34 2.22 1al1A1 GLU 8 HG3 0.00 0.37 0.30 -0.04 2.34 2.97 1al1A1 GLU 9 H 0.00 0.39 -0.13 -0.55 8.60 8.31 1al1A1 GLU 9 HA 0.00 0.06 0.63 -0.75 4.29 4.22 1al1A1 GLU 9 HB2 0.00 0.07 0.10 -0.04 2.09 2.22 1al1A1 GLU 9 HB3 0.00 -0.01 -0.09 -0.04 1.99 1.85 1al1A1 GLU 9 HG2 0.00 -0.06 0.00 -0.04 2.34 2.24 1al1A1 GLU 9 HG3 0.00 -0.00 0.07 -0.04 2.34 2.37 1al1A1 LEU 10 H 0.00 0.27 -0.21 -0.55 8.37 7.88 1al1A1 LEU 10 HA 0.00 -0.06 0.51 -0.75 4.35 4.05 1al1A1 LEU 10 HB2 0.00 0.12 0.10 -0.04 1.64 1.81 1al1A1 LEU 10 HB3 0.00 0.08 -0.05 -0.04 1.64 1.63 1al1A1 LEU 10 HG 0.00 -0.05 0.06 -0.04 1.64 1.61 1al1A1 LEU 10 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.87 1al1A1 LEU 10 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.79 1al1A1 LYS 11 H 0.00 0.03 0.16 -0.55 8.42 8.06 1al1A1 LYS 11 HA 0.00 0.09 0.43 -0.75 4.32 4.08 1al1A1 GLY 12 H 0.00 0.11 0.09 -0.55 8.43 8.08 1al1A1 GLY 12 HA2 0.00 0.06 0.18 -0.51 4.01 3.74 1al1A1 GLY 12 HA3 0.00 0.01 0.15 -0.51 4.01 3.66