============================================================================= 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 ============================================================================= 2ap8A12 ILE 1 HA 0.00 0.05 0.07 -0.75 4.18 3.54 2ap8A12 ILE 1 HB 0.00 -0.02 0.06 -0.04 1.89 1.89 2ap8A12 ILE 1 HG12 0.00 0.03 0.02 -0.04 1.49 1.50 2ap8A12 ILE 1 HG13 0.00 0.01 0.03 -0.04 1.21 1.20 2ap8A12 ILE 1 HG23 0.00 0.01 0.04 -0.04 0.93 0.94 2ap8A12 ILE 1 HD13 0.00 0.00 0.02 -0.04 0.88 0.86 2ap8A12 GLY 3 H 0.00 0.32 0.11 -0.55 8.43 8.32 2ap8A12 GLY 3 HA2 0.00 0.05 0.17 -0.51 4.01 3.72 2ap8A12 GLY 3 HA3 0.00 0.07 0.50 -0.51 4.01 4.07 2ap8A12 PRO 4 HA 0.00 0.10 0.46 -0.51 4.44 4.49 2ap8A12 PRO 4 HB2 0.00 0.05 0.02 -0.04 2.28 2.31 2ap8A12 PRO 4 HB3 0.00 0.06 0.13 -0.04 2.02 2.18 2ap8A12 PRO 4 HG2 0.00 0.08 0.08 -0.04 2.03 2.14 2ap8A12 PRO 4 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 2ap8A12 PRO 4 HD2 0.00 0.13 0.17 -0.04 3.68 3.94 2ap8A12 PRO 4 HD3 0.00 0.16 0.26 -0.04 3.65 4.03 2ap8A12 VAL 5 H 0.00 0.15 -0.55 -0.55 8.24 7.29 2ap8A12 VAL 5 HA 0.00 0.18 0.61 -0.75 4.13 4.16 2ap8A12 VAL 5 HB 0.00 0.01 0.02 -0.04 2.12 2.11 2ap8A12 VAL 5 HG13 0.00 0.01 -0.04 -0.04 0.97 0.90 2ap8A12 VAL 5 HG23 0.00 0.03 -0.05 -0.04 0.95 0.90 2ap8A12 LEU 6 H 0.00 0.22 -0.07 -0.55 8.37 7.97 2ap8A12 LEU 6 HA 0.00 0.08 0.44 -0.75 4.35 4.11 2ap8A12 LEU 6 HB2 0.00 0.02 0.17 -0.04 1.64 1.79 2ap8A12 LEU 6 HB3 0.00 0.23 0.24 -0.04 1.64 2.07 2ap8A12 LEU 6 HG 0.00 -0.02 -0.24 -0.04 1.64 1.34 2ap8A12 LEU 6 HD13 0.00 -0.00 0.05 -0.04 0.93 0.94 2ap8A12 LEU 6 HD23 0.00 0.02 0.01 -0.04 0.89 0.88 2ap8A12 GLY 7 H 0.00 0.28 -0.16 -0.55 8.43 8.01 2ap8A12 GLY 7 HA2 0.00 0.09 0.41 -0.51 4.01 4.01 2ap8A12 GLY 7 HA3 0.00 0.10 0.25 -0.51 4.01 3.86 2ap8A12 LEU 8 H 0.00 0.11 -0.67 -0.55 8.37 7.26 2ap8A12 LEU 8 HA 0.00 0.10 0.52 -0.75 4.35 4.21 2ap8A12 LEU 8 HB2 0.00 -0.00 0.13 -0.04 1.64 1.73 2ap8A12 LEU 8 HB3 0.00 0.10 0.33 -0.04 1.64 2.02 2ap8A12 LEU 8 HG 0.00 0.08 -0.24 -0.04 1.64 1.44 2ap8A12 LEU 8 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 2ap8A12 LEU 8 HD23 0.00 -0.03 0.03 -0.04 0.89 0.85 2ap8A12 VAL 9 H 0.00 0.54 -0.08 -0.55 8.24 8.16 2ap8A12 VAL 9 HA 0.00 0.09 0.58 -0.75 4.13 4.04 2ap8A12 VAL 9 HB 0.00 0.25 0.20 -0.04 2.12 2.53 2ap8A12 VAL 9 HG13 0.00 0.02 -0.00 -0.04 0.97 0.95 2ap8A12 VAL 9 HG23 0.00 -0.01 0.04 -0.04 0.95 0.94 2ap8A12 GLY 10 H 0.00 0.80 0.10 -0.55 8.43 8.78 2ap8A12 GLY 10 HA2 0.00 -0.00 0.41 -0.51 4.01 3.91 2ap8A12 GLY 10 HA3 0.00 0.11 0.33 -0.51 4.01 3.95 2ap8A12 SER 11 H 0.00 0.08 -1.04 -0.55 8.46 6.96 2ap8A12 SER 11 HA 0.00 0.05 0.43 -0.75 4.49 4.22 2ap8A12 SER 11 HB2 0.00 -0.07 0.09 -0.04 3.95 3.93 2ap8A12 SER 11 HB3 0.00 0.35 0.27 -0.04 3.93 4.51 2ap8A12 ALA 12 H 0.00 0.34 -0.12 -0.55 8.40 8.08 2ap8A12 ALA 12 HA 0.00 0.09 0.59 -0.75 4.34 4.27 2ap8A12 ALA 12 HB3 0.00 0.04 0.11 -0.04 1.41 1.51 2ap8A12 LEU 13 H 0.00 0.70 -0.05 -0.55 8.37 8.47 2ap8A12 LEU 13 HA 0.00 0.04 0.42 -0.75 4.35 4.05 2ap8A12 LEU 13 HB2 0.00 0.15 0.00 -0.04 1.64 1.75 2ap8A12 LEU 13 HB3 0.00 0.02 0.13 -0.04 1.64 1.74 2ap8A12 LEU 13 HG 0.00 -0.02 -0.03 -0.04 1.64 1.54 2ap8A12 LEU 13 HD13 0.00 0.00 -0.14 -0.04 0.93 0.75 2ap8A12 LEU 13 HD23 0.00 -0.01 0.00 -0.04 0.89 0.85 2ap8A12 GLY 14 H 0.00 0.54 -0.14 -0.55 8.43 8.28 2ap8A12 GLY 14 HA2 0.00 0.06 0.50 -0.51 4.01 4.06 2ap8A12 GLY 14 HA3 0.00 0.09 0.30 -0.51 4.01 3.89 2ap8A12 GLY 15 H 0.00 0.09 -0.73 -0.55 8.43 7.24 2ap8A12 GLY 15 HA2 0.00 0.03 0.45 -0.51 4.01 3.98 2ap8A12 GLY 15 HA3 0.00 0.08 0.34 -0.51 4.01 3.92 2ap8A12 LEU 16 H 0.00 0.55 -0.08 -0.55 8.37 8.30 2ap8A12 LEU 16 HA 0.00 0.07 0.54 -0.75 4.35 4.21 2ap8A12 LEU 16 HB2 0.00 -0.00 0.02 -0.04 1.64 1.62 2ap8A12 LEU 16 HB3 0.00 -0.05 0.10 -0.04 1.64 1.65 2ap8A12 LEU 16 HG 0.00 0.16 0.25 -0.04 1.64 2.02 2ap8A12 LEU 16 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 2ap8A12 LEU 16 HD23 0.00 -0.03 -0.04 -0.04 0.89 0.78 2ap8A12 LEU 17 H 0.00 0.28 -0.18 -0.55 8.37 7.92 2ap8A12 LEU 17 HA 0.00 0.01 0.35 -0.75 4.35 3.96 2ap8A12 LEU 17 HB2 0.00 -0.01 0.20 -0.04 1.64 1.79 2ap8A12 LEU 17 HB3 0.00 -0.04 -0.02 -0.04 1.64 1.55 2ap8A12 LEU 17 HG 0.00 0.19 0.13 -0.04 1.64 1.92 2ap8A12 LEU 17 HD13 0.00 -0.05 -0.07 -0.04 0.93 0.76 2ap8A12 LEU 17 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 2ap8A12 LYS 18 H 0.00 0.37 -0.29 -0.55 8.42 7.95 2ap8A12 LYS 18 HA 0.00 0.01 0.48 -0.75 4.32 4.06 2ap8A12 LYS 18 HB2 0.00 -0.03 0.10 -0.04 1.87 1.89 2ap8A12 LYS 18 HB3 0.00 0.08 0.08 -0.04 1.79 1.91 2ap8A12 LYS 18 HG2 0.00 -0.03 0.06 -0.04 1.46 1.45 2ap8A12 LYS 18 HG3 0.00 -0.06 -0.00 -0.04 1.46 1.36 2ap8A12 LYS 18 HD2 0.00 -0.06 -0.08 -0.04 1.69 1.51 2ap8A12 LYS 18 HD3 0.00 0.12 -0.49 -0.04 1.68 1.27 2ap8A12 LYS 18 HE2 0.00 -0.07 -0.10 -0.04 2.99 2.77 2ap8A12 LYS 18 HE3 0.00 0.02 0.02 -0.04 2.99 3.00 2ap8A12 LYS 19 H 0.00 0.22 -0.31 -0.55 8.42 7.77 2ap8A12 LYS 19 HA 0.00 -0.10 0.46 -0.75 4.32 3.93 2ap8A12 LYS 19 HB2 0.00 0.21 0.28 -0.04 1.87 2.33 2ap8A12 LYS 19 HB3 0.00 0.06 -0.01 -0.04 1.79 1.80 2ap8A12 LYS 19 HG2 0.00 -0.01 0.06 -0.04 1.46 1.47 2ap8A12 LYS 19 HG3 0.00 -0.07 0.03 -0.04 1.46 1.38 2ap8A12 LYS 19 HD2 0.00 -0.05 0.03 -0.04 1.69 1.63 2ap8A12 LYS 19 HD3 0.00 0.02 0.09 -0.04 1.68 1.75 2ap8A12 LYS 19 HE2 0.00 -0.10 0.13 -0.04 2.99 2.98 2ap8A12 LYS 19 HE3 0.00 0.04 -0.06 -0.04 2.99 2.93 2ap8A12 ILE 20 H 0.00 -0.01 0.11 -0.55 8.25 7.80 2ap8A12 ILE 20 HA 0.00 0.18 0.25 -0.75 4.18 3.85 2ap8A12 ILE 20 HB 0.00 -0.04 0.10 -0.04 1.89 1.91 2ap8A12 ILE 20 HG12 0.00 -0.01 0.05 -0.04 1.49 1.49 2ap8A12 ILE 20 HG13 0.00 0.11 0.09 -0.04 1.21 1.37 2ap8A12 ILE 20 HG23 0.00 -0.00 0.05 -0.04 0.93 0.94 2ap8A12 ILE 20 HD13 0.00 -0.01 0.06 -0.04 0.88 0.89