============================================================================= 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 ============================================================================= 2ap8A19 ILE 1 HA 0.00 0.04 0.03 -0.75 4.18 3.49 2ap8A19 ILE 1 HB 0.00 0.03 0.04 -0.04 1.89 1.92 2ap8A19 ILE 1 HG12 0.00 0.02 0.04 -0.04 1.49 1.51 2ap8A19 ILE 1 HG13 0.00 -0.01 0.09 -0.04 1.21 1.25 2ap8A19 ILE 1 HG23 0.00 -0.00 0.04 -0.04 0.93 0.93 2ap8A19 ILE 1 HD13 0.00 0.01 0.03 -0.04 0.88 0.87 2ap8A19 GLY 3 H 0.00 0.29 0.11 -0.55 8.43 8.28 2ap8A19 GLY 3 HA2 0.00 0.04 0.18 -0.51 4.01 3.72 2ap8A19 GLY 3 HA3 0.00 0.07 0.47 -0.51 4.01 4.04 2ap8A19 PRO 4 HA 0.00 0.11 0.49 -0.51 4.44 4.53 2ap8A19 PRO 4 HB2 0.00 0.05 0.02 -0.04 2.28 2.31 2ap8A19 PRO 4 HB3 0.00 0.07 0.13 -0.04 2.02 2.17 2ap8A19 PRO 4 HG2 0.00 0.08 0.07 -0.04 2.03 2.14 2ap8A19 PRO 4 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 2ap8A19 PRO 4 HD2 0.00 0.12 0.18 -0.04 3.68 3.94 2ap8A19 PRO 4 HD3 0.00 0.16 0.26 -0.04 3.65 4.03 2ap8A19 VAL 5 H 0.00 0.15 -0.43 -0.55 8.24 7.41 2ap8A19 VAL 5 HA 0.00 0.18 0.62 -0.75 4.13 4.18 2ap8A19 VAL 5 HB 0.00 0.02 0.02 -0.04 2.12 2.12 2ap8A19 VAL 5 HG13 0.00 0.01 -0.02 -0.04 0.97 0.92 2ap8A19 VAL 5 HG23 0.00 0.03 -0.03 -0.04 0.95 0.91 2ap8A19 LEU 6 H 0.00 0.17 -0.10 -0.55 8.37 7.90 2ap8A19 LEU 6 HA 0.00 0.09 0.43 -0.75 4.35 4.12 2ap8A19 LEU 6 HB2 0.00 0.07 0.16 -0.04 1.64 1.83 2ap8A19 LEU 6 HB3 0.00 0.22 0.23 -0.04 1.64 2.05 2ap8A19 LEU 6 HG 0.00 -0.03 -0.29 -0.04 1.64 1.28 2ap8A19 LEU 6 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 2ap8A19 LEU 6 HD23 0.00 0.03 0.00 -0.04 0.89 0.88 2ap8A19 GLY 7 H 0.00 0.28 -0.18 -0.55 8.43 7.98 2ap8A19 GLY 7 HA2 0.00 0.09 0.39 -0.51 4.01 3.98 2ap8A19 GLY 7 HA3 0.00 0.10 0.25 -0.51 4.01 3.85 2ap8A19 LEU 8 H 0.00 0.12 -0.67 -0.55 8.37 7.27 2ap8A19 LEU 8 HA 0.00 0.10 0.52 -0.75 4.35 4.22 2ap8A19 LEU 8 HB2 0.00 0.00 0.13 -0.04 1.64 1.73 2ap8A19 LEU 8 HB3 0.00 0.09 0.31 -0.04 1.64 2.00 2ap8A19 LEU 8 HG 0.00 0.07 -0.22 -0.04 1.64 1.45 2ap8A19 LEU 8 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 2ap8A19 LEU 8 HD23 0.00 -0.03 0.03 -0.04 0.89 0.85 2ap8A19 VAL 9 H 0.00 0.60 -0.03 -0.55 8.24 8.26 2ap8A19 VAL 9 HA 0.00 0.09 0.58 -0.75 4.13 4.04 2ap8A19 VAL 9 HB 0.00 0.23 0.19 -0.04 2.12 2.50 2ap8A19 VAL 9 HG13 0.00 0.01 -0.01 -0.04 0.97 0.93 2ap8A19 VAL 9 HG23 0.00 -0.01 0.04 -0.04 0.95 0.94 2ap8A19 GLY 10 H 0.00 0.87 0.14 -0.55 8.43 8.89 2ap8A19 GLY 10 HA2 0.00 0.01 0.42 -0.51 4.01 3.93 2ap8A19 GLY 10 HA3 0.00 0.10 0.33 -0.51 4.01 3.94 2ap8A19 SER 11 H 0.00 0.06 -1.03 -0.55 8.46 6.94 2ap8A19 SER 11 HA 0.00 0.04 0.45 -0.75 4.49 4.22 2ap8A19 SER 11 HB2 0.00 0.04 0.26 -0.04 3.95 4.21 2ap8A19 SER 11 HB3 0.00 -0.06 0.01 -0.04 3.93 3.84 2ap8A19 ALA 12 H 0.00 0.38 -0.12 -0.55 8.40 8.11 2ap8A19 ALA 12 HA 0.00 0.09 0.59 -0.75 4.34 4.26 2ap8A19 ALA 12 HB3 0.00 0.04 0.11 -0.04 1.41 1.52 2ap8A19 LEU 13 H 0.00 0.60 -0.13 -0.55 8.37 8.28 2ap8A19 LEU 13 HA 0.00 0.04 0.40 -0.75 4.35 4.03 2ap8A19 LEU 13 HB2 0.00 0.15 0.03 -0.04 1.64 1.78 2ap8A19 LEU 13 HB3 0.00 0.03 0.16 -0.04 1.64 1.79 2ap8A19 LEU 13 HG 0.00 -0.01 0.03 -0.04 1.64 1.62 2ap8A19 LEU 13 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.83 2ap8A19 LEU 13 HD23 0.00 -0.00 -0.20 -0.04 0.89 0.65 2ap8A19 GLY 14 H 0.00 0.49 -0.18 -0.55 8.43 8.19 2ap8A19 GLY 14 HA2 0.00 0.05 0.48 -0.51 4.01 4.03 2ap8A19 GLY 14 HA3 0.00 0.09 0.30 -0.51 4.01 3.89 2ap8A19 GLY 15 H 0.00 0.10 -0.75 -0.55 8.43 7.23 2ap8A19 GLY 15 HA2 0.00 0.02 0.47 -0.51 4.01 3.99 2ap8A19 GLY 15 HA3 0.00 0.06 0.34 -0.51 4.01 3.90 2ap8A19 LEU 16 H 0.00 0.51 -0.11 -0.55 8.37 8.23 2ap8A19 LEU 16 HA 0.00 0.09 0.52 -0.75 4.35 4.21 2ap8A19 LEU 16 HB2 0.00 0.06 0.10 -0.04 1.64 1.75 2ap8A19 LEU 16 HB3 0.00 -0.02 0.06 -0.04 1.64 1.63 2ap8A19 LEU 16 HG 0.00 -0.02 0.03 -0.04 1.64 1.61 2ap8A19 LEU 16 HD13 0.00 -0.04 -0.03 -0.04 0.93 0.82 2ap8A19 LEU 16 HD23 0.00 -0.01 0.01 -0.04 0.89 0.84 2ap8A19 LEU 17 H 0.00 0.16 -0.34 -0.55 8.37 7.64 2ap8A19 LEU 17 HA 0.00 0.03 0.37 -0.75 4.35 3.99 2ap8A19 LEU 17 HB2 0.00 0.10 0.19 -0.04 1.64 1.89 2ap8A19 LEU 17 HB3 0.00 0.02 0.09 -0.04 1.64 1.71 2ap8A19 LEU 17 HG 0.00 -0.06 -0.00 -0.04 1.64 1.53 2ap8A19 LEU 17 HD13 0.00 0.00 -0.05 -0.04 0.93 0.84 2ap8A19 LEU 17 HD23 0.00 -0.00 0.00 -0.04 0.89 0.85 2ap8A19 LYS 18 H 0.00 0.41 -0.10 -0.55 8.42 8.17 2ap8A19 LYS 18 HA 0.00 -0.00 0.41 -0.75 4.32 3.98 2ap8A19 LYS 18 HB2 0.00 -0.06 0.09 -0.04 1.87 1.86 2ap8A19 LYS 18 HB3 0.00 0.09 0.17 -0.04 1.79 2.00 2ap8A19 LYS 18 HG2 0.00 -0.06 -0.02 -0.04 1.46 1.34 2ap8A19 LYS 18 HG3 0.00 0.01 -0.26 -0.04 1.46 1.17 2ap8A19 LYS 18 HD2 0.00 0.04 0.07 -0.04 1.69 1.76 2ap8A19 LYS 18 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.57 2ap8A19 LYS 18 HE2 0.00 0.02 -0.41 -0.04 2.99 2.56 2ap8A19 LYS 18 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 2ap8A19 LYS 19 H 0.00 0.34 -0.12 -0.55 8.42 8.09 2ap8A19 LYS 19 HA 0.00 -0.12 0.43 -0.75 4.32 3.88 2ap8A19 LYS 19 HB2 0.00 0.16 0.21 -0.04 1.87 2.20 2ap8A19 LYS 19 HB3 0.00 0.03 0.05 -0.04 1.79 1.82 2ap8A19 LYS 19 HG2 0.00 -0.06 0.02 -0.04 1.46 1.37 2ap8A19 LYS 19 HG3 0.00 0.06 -0.00 -0.04 1.46 1.48 2ap8A19 LYS 19 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 2ap8A19 LYS 19 HD3 0.00 -0.05 0.02 -0.04 1.68 1.60 2ap8A19 LYS 19 HE2 0.00 -0.09 0.14 -0.04 2.99 2.99 2ap8A19 LYS 19 HE3 0.00 0.05 -0.04 -0.04 2.99 2.96 2ap8A19 ILE 20 H 0.00 -0.02 0.14 -0.55 8.25 7.82 2ap8A19 ILE 20 HA 0.00 0.21 0.29 -0.75 4.18 3.93 2ap8A19 ILE 20 HB 0.00 -0.05 0.11 -0.04 1.89 1.90 2ap8A19 ILE 20 HG12 0.00 -0.04 0.14 -0.04 1.49 1.54 2ap8A19 ILE 20 HG13 0.00 -0.05 0.06 -0.04 1.21 1.18 2ap8A19 ILE 20 HG23 0.00 -0.00 0.06 -0.04 0.93 0.94 2ap8A19 ILE 20 HD13 0.00 0.10 0.03 -0.04 0.88 0.97