============================================================================= 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 ============================================================================= 3hg1C1 GLU 1 HA 0.00 -0.10 0.21 -0.75 4.29 3.65 3hg1C1 GLU 1 HB2 0.00 -0.03 0.05 -0.04 2.09 2.06 3hg1C1 GLU 1 HB3 0.00 -0.03 0.08 -0.04 1.99 1.99 3hg1C1 GLU 1 HG2 0.00 -0.05 -0.05 -0.04 2.34 2.20 3hg1C1 GLU 1 HG3 0.00 0.16 -0.28 -0.04 2.34 2.17 3hg1C1 LEU 2 H 0.00 0.04 0.06 -0.55 8.37 7.93 3hg1C1 LEU 2 HA 0.00 0.05 0.49 -0.75 4.35 4.14 3hg1C1 LEU 2 HB2 0.00 -0.03 0.05 -0.04 1.64 1.62 3hg1C1 LEU 2 HB3 0.00 0.07 0.03 -0.04 1.64 1.69 3hg1C1 LEU 2 HG 0.00 -0.01 0.04 -0.04 1.64 1.62 3hg1C1 LEU 2 HD13 0.00 -0.00 0.01 -0.04 0.93 0.89 3hg1C1 LEU 2 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 3hg1C1 ALA 3 H 0.00 0.08 0.16 -0.55 8.40 8.09 3hg1C1 ALA 3 HA 0.00 0.03 0.46 -0.75 4.34 4.07 3hg1C1 ALA 3 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 3hg1C1 GLY 4 H 0.00 0.10 0.20 -0.55 8.43 8.18 3hg1C1 GLY 4 HA2 0.00 0.16 0.66 -0.51 4.01 4.32 3hg1C1 GLY 4 HA3 0.00 -0.00 0.33 -0.51 4.01 3.83 3hg1C1 ILE 5 H 0.00 0.14 -0.04 -0.55 8.25 7.80 3hg1C1 ILE 5 HA 0.00 0.18 0.59 -0.75 4.18 4.20 3hg1C1 ILE 5 HB 0.00 -0.13 0.16 -0.04 1.89 1.89 3hg1C1 ILE 5 HG12 0.00 -0.09 -0.08 -0.04 1.49 1.28 3hg1C1 ILE 5 HG13 0.00 0.04 -0.25 -0.04 1.21 0.97 3hg1C1 ILE 5 HG23 0.00 0.00 -0.20 -0.04 0.93 0.69 3hg1C1 ILE 5 HD13 0.00 0.01 -0.04 -0.04 0.88 0.81 3hg1C1 GLY 6 H 0.00 0.16 0.10 -0.55 8.43 8.15 3hg1C1 GLY 6 HA2 0.00 0.02 0.29 -0.51 4.01 3.81 3hg1C1 GLY 6 HA3 0.00 0.07 0.35 -0.51 4.01 3.92 3hg1C1 ILE 7 H 0.00 0.09 -0.39 -0.55 8.25 7.41 3hg1C1 ILE 7 HA 0.00 0.18 0.97 -0.75 4.18 4.58 3hg1C1 ILE 7 HB 0.00 -0.02 -0.04 -0.04 1.89 1.78 3hg1C1 ILE 7 HG12 0.00 0.05 -0.08 -0.04 1.49 1.41 3hg1C1 ILE 7 HG13 0.00 0.15 -0.42 -0.04 1.21 0.89 3hg1C1 ILE 7 HG23 0.00 -0.01 -0.18 -0.04 0.93 0.71 3hg1C1 ILE 7 HD13 0.00 -0.00 -0.05 -0.04 0.88 0.79 3hg1C1 LEU 8 H 0.00 0.24 0.07 -0.55 8.37 8.13 3hg1C1 LEU 8 HA 0.00 0.19 0.86 -0.75 4.35 4.65 3hg1C1 LEU 8 HB2 0.00 0.08 -0.09 -0.04 1.64 1.59 3hg1C1 LEU 8 HB3 0.00 -0.06 0.13 -0.04 1.64 1.66 3hg1C1 LEU 8 HG 0.00 -0.12 -0.52 -0.04 1.64 0.95 3hg1C1 LEU 8 HD13 0.00 0.01 -0.07 -0.04 0.93 0.83 3hg1C1 LEU 8 HD23 0.00 0.13 -0.08 -0.04 0.89 0.90 3hg1C1 THR 9 H 0.00 0.12 0.13 -0.55 8.28 7.98 3hg1C1 THR 9 HA 0.00 0.08 0.52 -0.75 4.39 4.24 3hg1C1 THR 9 HB 0.00 0.02 0.10 -0.04 4.32 4.39 3hg1C1 THR 9 HG23 0.00 -0.02 -0.05 -0.04 1.22 1.11 3hg1C1 VAL 10 H 0.00 0.13 0.09 -0.55 8.24 7.91 3hg1C1 VAL 10 HA 0.00 0.16 0.29 -0.75 4.13 3.82 3hg1C1 VAL 10 HB 0.00 0.02 0.07 -0.04 2.12 2.17 3hg1C1 VAL 10 HG13 0.00 0.02 0.03 -0.04 0.97 0.98 3hg1C1 VAL 10 HG23 0.00 -0.00 0.07 -0.04 0.95 0.98