============================================================================= 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 ============================================================================= 2guoC1 ALA 1 HA 0.00 -0.12 0.22 -0.75 4.34 3.69 2guoC1 ALA 1 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 2guoC1 ALA 2 H 0.00 0.02 0.08 -0.55 8.40 7.95 2guoC1 ALA 2 HA 0.00 0.10 0.46 -0.75 4.34 4.15 2guoC1 ALA 2 HB3 0.00 -0.02 0.11 -0.04 1.41 1.46 2guoC1 GLY 3 H 0.00 0.04 0.15 -0.55 8.43 8.07 2guoC1 GLY 3 HA2 0.00 0.13 0.53 -0.51 4.01 4.16 2guoC1 GLY 3 HA3 0.00 0.02 0.33 -0.51 4.01 3.86 2guoC1 ILE 4 H 0.00 0.18 0.18 -0.55 8.25 8.06 2guoC1 ILE 4 HA 0.00 0.17 0.74 -0.75 4.18 4.34 2guoC1 ILE 4 HB 0.00 -0.06 0.14 -0.04 1.89 1.93 2guoC1 ILE 4 HG12 0.00 0.02 0.03 -0.04 1.49 1.49 2guoC1 ILE 4 HG13 0.00 0.02 -0.26 -0.04 1.21 0.93 2guoC1 ILE 4 HG23 0.00 0.03 -0.10 -0.04 0.93 0.82 2guoC1 ILE 4 HD13 0.00 0.00 -0.03 -0.04 0.88 0.81 2guoC1 GLY 5 H 0.00 0.15 0.13 -0.55 8.43 8.16 2guoC1 GLY 5 HA2 0.00 0.03 0.29 -0.51 4.01 3.82 2guoC1 GLY 5 HA3 0.00 0.08 0.35 -0.51 4.01 3.94 2guoC1 ILE 6 H 0.00 0.01 -0.25 -0.55 8.25 7.46 2guoC1 ILE 6 HA 0.00 0.12 0.69 -0.75 4.18 4.24 2guoC1 ILE 6 HB 0.00 0.06 -0.01 -0.04 1.89 1.89 2guoC1 ILE 6 HG12 0.00 0.04 -0.07 -0.04 1.49 1.42 2guoC1 ILE 6 HG13 0.00 -0.11 0.05 -0.04 1.21 1.11 2guoC1 ILE 6 HG23 0.00 0.01 -0.17 -0.04 0.93 0.73 2guoC1 ILE 6 HD13 0.00 0.01 -0.13 -0.04 0.88 0.72 2guoC1 LEU 7 H 0.00 0.16 0.13 -0.55 8.37 8.11 2guoC1 LEU 7 HA 0.00 0.13 0.74 -0.75 4.35 4.46 2guoC1 LEU 7 HB2 0.00 -0.01 0.07 -0.04 1.64 1.66 2guoC1 LEU 7 HB3 0.00 0.20 -0.06 -0.04 1.64 1.74 2guoC1 LEU 7 HG 0.00 -0.04 0.05 -0.04 1.64 1.60 2guoC1 LEU 7 HD13 0.00 0.02 -0.16 -0.04 0.93 0.75 2guoC1 LEU 7 HD23 0.00 0.01 0.00 -0.04 0.89 0.86 2guoC1 THR 8 H 0.00 0.09 0.13 -0.55 8.28 7.95 2guoC1 THR 8 HA 0.00 0.07 0.62 -0.75 4.39 4.33 2guoC1 THR 8 HB 0.00 -0.01 0.09 -0.04 4.32 4.36 2guoC1 THR 8 HG23 0.00 0.01 0.02 -0.04 1.22 1.22 2guoC1 VAL 9 H 0.00 0.06 0.07 -0.55 8.24 7.82 2guoC1 VAL 9 HA 0.00 0.18 0.40 -0.75 4.13 3.96 2guoC1 VAL 9 HB 0.00 0.03 0.07 -0.04 2.12 2.17 2guoC1 VAL 9 HG13 0.00 0.01 0.03 -0.04 0.97 0.97 2guoC1 VAL 9 HG23 0.00 -0.00 0.05 -0.04 0.95 0.96