============================================================================= 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 ============================================================================= 2ap7A12 ILE 1 HA 0.00 -0.07 0.15 -0.75 4.18 3.50 2ap7A12 ILE 1 HB 0.00 -0.07 -0.13 -0.04 1.89 1.65 2ap7A12 ILE 1 HG12 0.00 0.03 0.04 -0.04 1.49 1.52 2ap7A12 ILE 1 HG13 0.00 0.01 0.16 -0.04 1.21 1.34 2ap7A12 ILE 1 HG23 0.00 0.01 -0.00 -0.04 0.93 0.90 2ap7A12 ILE 1 HD13 0.00 -0.02 0.01 -0.04 0.88 0.83 2ap7A12 ILE 2 H 0.00 0.15 -0.04 -0.55 8.25 7.82 2ap7A12 ILE 2 HA 0.00 0.17 0.81 -0.75 4.18 4.41 2ap7A12 ILE 2 HB 0.00 -0.00 0.10 -0.04 1.89 1.94 2ap7A12 ILE 2 HG12 0.00 0.03 0.07 -0.04 1.49 1.55 2ap7A12 ILE 2 HG13 0.00 -0.02 0.17 -0.04 1.21 1.31 2ap7A12 ILE 2 HG23 0.00 0.03 -0.04 -0.04 0.93 0.87 2ap7A12 ILE 2 HD13 0.00 -0.00 0.07 -0.04 0.88 0.91 2ap7A12 GLY 3 H 0.00 0.32 -0.05 -0.55 8.43 8.15 2ap7A12 GLY 3 HA2 0.00 0.05 0.40 -0.51 4.01 3.95 2ap7A12 GLY 3 HA3 0.00 0.11 0.59 -0.51 4.01 4.20 2ap7A12 PRO 4 HA 0.00 0.12 0.30 -0.51 4.44 4.35 2ap7A12 PRO 4 HB2 0.00 0.04 -0.04 -0.04 2.28 2.24 2ap7A12 PRO 4 HB3 0.00 0.08 0.07 -0.04 2.02 2.13 2ap7A12 PRO 4 HG2 0.00 0.08 0.06 -0.04 2.03 2.13 2ap7A12 PRO 4 HG3 0.00 0.11 0.02 -0.04 2.03 2.12 2ap7A12 PRO 4 HD2 0.00 0.10 0.18 -0.04 3.68 3.92 2ap7A12 PRO 4 HD3 0.00 0.13 0.16 -0.04 3.65 3.89 2ap7A12 VAL 5 H 0.00 0.10 -0.48 -0.55 8.24 7.30 2ap7A12 VAL 5 HA 0.00 0.10 0.40 -0.75 4.13 3.87 2ap7A12 VAL 5 HB 0.00 -0.00 0.08 -0.04 2.12 2.15 2ap7A12 VAL 5 HG13 0.00 0.02 -0.04 -0.04 0.97 0.91 2ap7A12 VAL 5 HG23 0.00 0.02 0.03 -0.04 0.95 0.96 2ap7A12 LEU 6 H 0.00 0.27 -0.07 -0.55 8.37 8.02 2ap7A12 LEU 6 HA 0.00 0.02 0.37 -0.75 4.35 3.98 2ap7A12 LEU 6 HB2 0.00 0.22 0.16 -0.04 1.64 1.99 2ap7A12 LEU 6 HB3 0.00 0.03 -0.01 -0.04 1.64 1.61 2ap7A12 LEU 6 HG 0.00 -0.06 0.07 -0.04 1.64 1.61 2ap7A12 LEU 6 HD13 0.00 0.04 0.05 -0.04 0.93 0.98 2ap7A12 LEU 6 HD23 0.00 -0.01 0.05 -0.04 0.89 0.89 2ap7A12 GLY 7 H 0.00 0.19 -0.80 -0.55 8.43 7.26 2ap7A12 GLY 7 HA2 0.00 0.07 0.45 -0.51 4.01 4.02 2ap7A12 GLY 7 HA3 0.00 0.08 0.26 -0.51 4.01 3.84 2ap7A12 LEU 8 H 0.00 0.51 -0.12 -0.55 8.37 8.22 2ap7A12 LEU 8 HA 0.00 0.09 0.59 -0.75 4.35 4.28 2ap7A12 LEU 8 HB2 0.00 0.03 0.19 -0.04 1.64 1.83 2ap7A12 LEU 8 HB3 0.00 -0.03 0.09 -0.04 1.64 1.65 2ap7A12 LEU 8 HG 0.00 0.24 0.20 -0.04 1.64 2.04 2ap7A12 LEU 8 HD13 0.00 -0.03 0.00 -0.04 0.93 0.86 2ap7A12 LEU 8 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 2ap7A12 VAL 9 H 0.00 0.47 0.04 -0.55 8.24 8.20 2ap7A12 VAL 9 HA 0.00 0.04 0.41 -0.75 4.13 3.83 2ap7A12 VAL 9 HB 0.00 0.09 0.07 -0.04 2.12 2.23 2ap7A12 VAL 9 HG13 0.00 -0.00 -0.01 -0.04 0.97 0.92 2ap7A12 VAL 9 HG23 0.00 0.03 0.00 -0.04 0.95 0.94 2ap7A12 GLY 10 H 0.00 0.38 -0.45 -0.55 8.43 7.81 2ap7A12 GLY 10 HA2 0.00 0.02 0.37 -0.51 4.01 3.89 2ap7A12 GLY 10 HA3 0.00 0.13 0.28 -0.51 4.01 3.91 2ap7A12 SER 11 H 0.00 0.33 -0.59 -0.55 8.46 7.65 2ap7A12 SER 11 HA 0.00 0.07 0.52 -0.75 4.49 4.32 2ap7A12 SER 11 HB2 0.00 0.23 0.26 -0.04 3.95 4.40 2ap7A12 SER 11 HB3 0.00 -0.06 0.07 -0.04 3.93 3.90 2ap7A12 ALA 12 H 0.00 0.42 0.00 -0.55 8.40 8.28 2ap7A12 ALA 12 HA 0.00 0.05 0.50 -0.75 4.34 4.13 2ap7A12 ALA 12 HB3 0.00 0.02 0.11 -0.04 1.41 1.49 2ap7A12 LEU 13 H 0.00 0.27 -0.66 -0.55 8.37 7.43 2ap7A12 LEU 13 HA 0.00 0.04 0.48 -0.75 4.35 4.11 2ap7A12 LEU 13 HB2 0.00 0.04 0.22 -0.04 1.64 1.86 2ap7A12 LEU 13 HB3 0.00 -0.02 -0.01 -0.04 1.64 1.57 2ap7A12 LEU 13 HG 0.00 0.06 -0.06 -0.04 1.64 1.60 2ap7A12 LEU 13 HD13 0.00 -0.04 -0.18 -0.04 0.93 0.67 2ap7A12 LEU 13 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 2ap7A12 GLY 14 H 0.00 0.38 -0.21 -0.55 8.43 8.06 2ap7A12 GLY 14 HA2 0.00 0.12 0.65 -0.51 4.01 4.27 2ap7A12 GLY 14 HA3 0.00 0.09 0.33 -0.51 4.01 3.93 2ap7A12 GLY 15 H 0.00 0.30 -0.15 -0.55 8.43 8.03 2ap7A12 GLY 15 HA2 0.00 0.10 0.53 -0.51 4.01 4.13 2ap7A12 GLY 15 HA3 0.00 0.07 0.33 -0.51 4.01 3.90 2ap7A12 LEU 16 H 0.00 0.38 -0.30 -0.55 8.37 7.91 2ap7A12 LEU 16 HA 0.00 0.07 0.52 -0.75 4.35 4.18 2ap7A12 LEU 16 HB2 0.00 0.22 0.20 -0.04 1.64 2.02 2ap7A12 LEU 16 HB3 0.00 -0.04 -0.02 -0.04 1.64 1.54 2ap7A12 LEU 16 HG 0.00 -0.04 0.04 -0.04 1.64 1.60 2ap7A12 LEU 16 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.86 2ap7A12 LEU 16 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 2ap7A12 LEU 17 H 0.00 0.15 -0.56 -0.55 8.37 7.41 2ap7A12 LEU 17 HA 0.00 0.04 0.47 -0.75 4.35 4.11 2ap7A12 LEU 17 HB2 0.00 0.11 0.13 -0.04 1.64 1.83 2ap7A12 LEU 17 HB3 0.00 -0.02 0.04 -0.04 1.64 1.62 2ap7A12 LEU 17 HG 0.00 0.03 0.08 -0.04 1.64 1.71 2ap7A12 LEU 17 HD13 0.00 -0.06 0.03 -0.04 0.93 0.86 2ap7A12 LEU 17 HD23 0.00 -0.03 0.03 -0.04 0.89 0.85 2ap7A12 LYS 18 H 0.00 0.15 -0.57 -0.55 8.42 7.45 2ap7A12 LYS 18 HA 0.00 0.05 0.39 -0.75 4.32 4.00 2ap7A12 LYS 18 HB2 0.00 -0.05 0.10 -0.04 1.87 1.88 2ap7A12 LYS 18 HB3 0.00 0.10 0.19 -0.04 1.79 2.04 2ap7A12 LYS 18 HG2 0.00 0.08 -0.32 -0.04 1.46 1.18 2ap7A12 LYS 18 HG3 0.00 -0.07 -0.07 -0.04 1.46 1.29 2ap7A12 LYS 18 HD2 0.00 -0.10 0.03 -0.04 1.69 1.58 2ap7A12 LYS 18 HD3 0.00 0.06 0.18 -0.04 1.68 1.88 2ap7A12 LYS 18 HE2 0.00 0.03 0.07 -0.04 2.99 3.06 2ap7A12 LYS 18 HE3 0.00 -0.20 0.08 -0.04 2.99 2.83 2ap7A12 LYS 19 H 0.00 0.17 -0.24 -0.55 8.42 7.79 2ap7A12 LYS 19 HA 0.00 0.15 0.67 -0.75 4.32 4.39 2ap7A12 LYS 19 HB2 0.00 -0.03 0.09 -0.04 1.87 1.89 2ap7A12 LYS 19 HB3 0.00 -0.04 0.05 -0.04 1.79 1.77 2ap7A12 LYS 19 HG2 0.00 -0.03 -0.24 -0.04 1.46 1.15 2ap7A12 LYS 19 HG3 0.00 -0.07 -0.03 -0.04 1.46 1.32 2ap7A12 LYS 19 HD2 0.00 0.03 -0.09 -0.04 1.69 1.59 2ap7A12 LYS 19 HD3 0.00 -0.10 -0.10 -0.04 1.68 1.44 2ap7A12 LYS 19 HE2 0.00 0.06 0.15 -0.04 2.99 3.16 2ap7A12 LYS 19 HE3 0.00 -0.10 0.14 -0.04 2.99 2.99 2ap7A12 ILE 20 H 0.00 0.00 -0.59 -0.55 8.25 7.12 2ap7A12 ILE 20 HA 0.00 0.01 0.16 -0.75 4.18 3.60 2ap7A12 ILE 20 HB 0.00 0.14 0.21 -0.04 1.89 2.20 2ap7A12 ILE 20 HG12 0.00 -0.03 0.03 -0.04 1.49 1.45 2ap7A12 ILE 20 HG13 0.00 -0.02 0.04 -0.04 1.21 1.19 2ap7A12 ILE 20 HG23 0.00 -0.02 0.07 -0.04 0.93 0.94 2ap7A12 ILE 20 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.77