============================================================================= 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 ============================================================================= 1ne3A17 MET 1 HA 0.00 -0.18 0.22 -0.75 4.52 3.81 1ne3A17 MET 1 HB2 0.00 -0.01 0.13 -0.04 2.15 2.23 1ne3A17 MET 1 HB3 0.00 0.19 0.04 -0.04 2.03 2.22 1ne3A17 MET 1 HG2 0.00 -0.05 0.01 -0.04 2.63 2.55 1ne3A17 MET 1 HG3 0.00 -0.02 0.04 -0.04 2.56 2.54 1ne3A17 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.06 1ne3A17 ASP 2 H 0.00 -0.03 0.14 -0.55 8.40 7.96 1ne3A17 ASP 2 HA 0.00 0.25 0.83 -0.75 4.63 4.96 1ne3A17 ASP 2 HB2 0.00 -0.05 0.11 -0.04 2.71 2.73 1ne3A17 ASP 2 HB3 0.00 -0.01 -0.06 -0.04 2.70 2.59 1ne3A17 ASP 3 H 0.00 -0.06 0.09 -0.55 8.40 7.88 1ne3A17 ASP 3 HA 0.00 0.06 0.41 -0.75 4.63 4.35 1ne3A17 ASP 3 HB2 0.00 -0.06 0.17 -0.04 2.71 2.78 1ne3A17 ASP 3 HB3 0.00 0.03 -0.02 -0.04 2.70 2.67 1ne3A17 ALA 4 H 0.00 0.01 -0.07 -0.55 8.40 7.80 1ne3A17 ALA 4 HA 0.00 0.50 0.69 -0.75 4.34 4.77 1ne3A17 ALA 4 HB3 0.00 -0.02 -0.15 -0.04 1.41 1.20 1ne3A17 THR 5 H 0.00 0.13 0.25 -0.55 8.28 8.11 1ne3A17 THR 5 HA 0.00 0.31 0.82 -0.75 4.39 4.77 1ne3A17 THR 5 HB 0.00 -0.02 0.14 -0.04 4.32 4.40 1ne3A17 THR 5 HG23 0.00 -0.03 -0.11 -0.04 1.22 1.03 1ne3A17 PRO 6 HA 0.00 0.14 0.62 -0.51 4.44 4.69 1ne3A17 PRO 6 HB2 0.00 0.01 0.06 -0.04 2.28 2.31 1ne3A17 PRO 6 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 1ne3A17 PRO 6 HG2 0.00 -0.01 0.12 -0.04 2.03 2.10 1ne3A17 PRO 6 HG3 0.00 0.08 0.10 -0.04 2.03 2.16 1ne3A17 PRO 6 HD2 0.00 0.04 0.19 -0.04 3.68 3.87 1ne3A17 PRO 6 HD3 0.00 0.31 0.26 -0.04 3.65 4.17 1ne3A17 ALA 7 H 0.00 0.48 0.41 -0.55 8.40 8.74 1ne3A17 ALA 7 HA 0.00 0.14 0.95 -0.75 4.34 4.67 1ne3A17 ALA 7 HB3 0.00 0.02 -0.16 -0.04 1.41 1.23 1ne3A17 GLU 8 H 0.00 0.28 0.16 -0.55 8.60 8.49 1ne3A17 GLU 8 HA 0.00 0.41 1.08 -0.75 4.29 5.02 1ne3A17 GLU 8 HB2 0.00 -0.04 0.07 -0.04 2.09 2.08 1ne3A17 GLU 8 HB3 0.00 0.08 -0.02 -0.04 1.99 2.00 1ne3A17 GLU 8 HG2 0.00 0.08 -0.19 -0.04 2.34 2.19 1ne3A17 GLU 8 HG3 0.00 -0.14 -0.33 -0.04 2.34 1.83 1ne3A17 VAL 9 H 0.00 0.87 0.13 -0.55 8.24 8.69 1ne3A17 VAL 9 HA 0.00 -0.02 0.48 -0.75 4.13 3.84 1ne3A17 VAL 9 HB 0.00 -0.26 0.06 -0.04 2.12 1.88 1ne3A17 VAL 9 HG13 0.00 -0.03 -0.25 -0.04 0.97 0.65 1ne3A17 VAL 9 HG23 0.00 0.06 -0.23 -0.04 0.95 0.74 1ne3A17 ILE 10 H 0.00 0.39 0.50 -0.55 8.25 8.59 1ne3A17 ILE 10 HA 0.00 0.21 1.01 -0.75 4.18 4.64 1ne3A17 ILE 10 HB 0.00 0.01 0.05 -0.04 1.89 1.91 1ne3A17 ILE 10 HG12 0.00 0.00 -0.09 -0.04 1.49 1.36 1ne3A17 ILE 10 HG13 0.00 -0.05 -0.08 -0.04 1.21 1.04 1ne3A17 ILE 10 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.85 1ne3A17 ILE 10 HD13 0.00 0.01 -0.24 -0.04 0.88 0.61 1ne3A17 GLU 11 H 0.00 0.38 0.27 -0.55 8.60 8.70 1ne3A17 GLU 11 HA 0.00 0.24 1.01 -0.75 4.29 4.78 1ne3A17 GLU 11 HB2 0.00 0.09 -0.02 -0.04 2.09 2.12 1ne3A17 GLU 11 HB3 0.00 -0.06 -0.00 -0.04 1.99 1.89 1ne3A17 GLU 11 HG2 0.00 -0.10 -0.37 -0.04 2.34 1.83 1ne3A17 GLU 11 HG3 0.00 0.01 -0.06 -0.04 2.34 2.26 1ne3A17 VAL 12 H 0.00 0.28 0.21 -0.55 8.24 8.18 1ne3A17 VAL 12 HA 0.00 0.03 1.14 -0.75 4.13 4.55 1ne3A17 VAL 12 HB 0.00 0.01 0.15 -0.04 2.12 2.24 1ne3A17 VAL 12 HG13 0.00 0.09 0.09 -0.04 0.97 1.11 1ne3A17 VAL 12 HG23 0.00 0.02 -0.09 -0.04 0.95 0.84 1ne3A17 LEU 13 H 0.00 0.35 0.20 -0.55 8.37 8.38 1ne3A17 LEU 13 HA 0.00 0.15 0.99 -0.75 4.35 4.74 1ne3A17 LEU 13 HB2 0.00 -0.00 0.06 -0.04 1.64 1.66 1ne3A17 LEU 13 HB3 0.00 0.03 0.01 -0.04 1.64 1.64 1ne3A17 LEU 13 HG 0.00 -0.17 -0.37 -0.04 1.64 1.05 1ne3A17 LEU 13 HD13 0.00 -0.00 -0.25 -0.04 0.93 0.64 1ne3A17 LEU 13 HD23 0.00 0.02 -0.11 -0.04 0.89 0.75 1ne3A17 LYS 14 H 0.00 0.27 0.20 -0.55 8.42 8.34 1ne3A17 LYS 14 HA 0.00 0.17 0.91 -0.75 4.32 4.65 1ne3A17 LYS 14 HB2 0.00 0.01 0.05 -0.04 1.87 1.89 1ne3A17 LYS 14 HB3 0.00 0.06 -0.16 -0.04 1.79 1.65 1ne3A17 LYS 14 HG2 0.00 -0.02 0.01 -0.04 1.46 1.41 1ne3A17 LYS 14 HG3 0.00 -0.02 -0.13 -0.04 1.46 1.27 1ne3A17 LYS 14 HD2 0.00 0.03 -0.14 -0.04 1.69 1.54 1ne3A17 LYS 14 HD3 0.00 0.03 -0.05 -0.04 1.68 1.62 1ne3A17 LYS 14 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.88 1ne3A17 LYS 14 HE3 0.00 0.02 -0.06 -0.04 2.99 2.91 1ne3A17 ARG 15 H 0.00 0.29 0.12 -0.55 8.46 8.32 1ne3A17 ARG 15 HA 0.00 0.12 0.99 -0.75 4.34 4.69 1ne3A17 ARG 15 HB2 0.00 0.03 0.06 -0.04 1.90 1.95 1ne3A17 ARG 15 HB3 0.00 0.12 -0.11 -0.04 1.80 1.77 1ne3A17 ARG 15 HG2 0.00 0.09 -0.03 -0.04 1.67 1.70 1ne3A17 ARG 15 HG3 0.00 -0.03 -0.14 -0.04 1.67 1.46 1ne3A17 ARG 15 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.12 1ne3A17 ARG 15 HD3 0.00 0.05 -0.06 -0.04 3.22 3.16 1ne3A17 THR 16 H 0.00 0.11 0.07 -0.55 8.28 7.91 1ne3A17 THR 16 HA 0.00 0.01 0.48 -0.75 4.39 4.12 1ne3A17 THR 16 HB 0.00 -0.00 0.03 -0.04 4.32 4.31 1ne3A17 THR 16 HG23 0.00 -0.00 0.02 -0.04 1.22 1.19 1ne3A17 GLY 17 H 0.00 0.11 0.23 -0.55 8.43 8.22 1ne3A17 GLY 17 HA2 0.00 -0.05 0.25 -0.51 4.01 3.70 1ne3A17 GLY 17 HA3 0.00 0.03 0.54 -0.51 4.01 4.07 1ne3A17 MET 18 H 0.00 0.01 0.11 -0.55 8.47 8.04 1ne3A17 MET 18 HA 0.00 -0.08 0.36 -0.75 4.52 4.04 1ne3A17 MET 18 HB2 0.00 -0.05 -0.21 -0.04 2.15 1.85 1ne3A17 MET 18 HB3 0.00 0.30 0.15 -0.04 2.03 2.44 1ne3A17 MET 18 HG2 0.00 0.03 0.06 -0.04 2.63 2.68 1ne3A17 MET 18 HG3 0.00 -0.07 0.02 -0.04 2.56 2.47 1ne3A17 MET 18 HE3 0.00 -0.02 -0.01 -0.04 2.10 2.04 1ne3A17 THR 19 H 0.00 -0.07 -0.03 -0.55 8.28 7.64 1ne3A17 THR 19 HA 0.00 -0.13 0.35 -0.75 4.39 3.86 1ne3A17 THR 19 HB 0.00 0.11 -0.55 -0.04 4.32 3.84 1ne3A17 THR 19 HG23 0.00 0.00 -0.23 -0.04 1.22 0.95 1ne3A17 GLY 20 H 0.00 -0.01 0.05 -0.55 8.43 7.92 1ne3A17 GLY 20 HA2 0.00 0.09 0.34 -0.51 4.01 3.93 1ne3A17 GLY 20 HA3 0.00 -0.10 0.40 -0.51 4.01 3.79 1ne3A17 GLU 21 H 0.00 -0.04 0.08 -0.55 8.60 8.09 1ne3A17 GLU 21 HA 0.00 -0.05 0.32 -0.75 4.29 3.81 1ne3A17 GLU 21 HB2 0.00 0.02 -0.59 -0.04 2.09 1.49 1ne3A17 GLU 21 HB3 0.00 0.21 0.08 -0.04 1.99 2.24 1ne3A17 GLU 21 HG2 0.00 0.04 -0.02 -0.04 2.34 2.32 1ne3A17 GLU 21 HG3 0.00 -0.07 0.09 -0.04 2.34 2.32 1ne3A17 VAL 22 H 0.00 0.07 0.12 -0.55 8.24 7.88 1ne3A17 VAL 22 HA 0.00 0.07 0.71 -0.75 4.13 4.16 1ne3A17 VAL 22 HB 0.00 -0.02 -0.34 -0.04 2.12 1.72 1ne3A17 VAL 22 HG13 0.00 -0.01 -0.03 -0.04 0.97 0.89 1ne3A17 VAL 22 HG23 0.00 0.02 -0.29 -0.04 0.95 0.64 1ne3A17 MET 23 H 0.00 0.10 0.26 -0.55 8.47 8.28 1ne3A17 MET 23 HA 0.00 0.15 0.76 -0.75 4.52 4.68 1ne3A17 MET 23 HB2 0.00 0.04 0.24 -0.04 2.15 2.38 1ne3A17 MET 23 HB3 0.00 -0.04 0.17 -0.04 2.03 2.12 1ne3A17 MET 23 HG2 0.00 0.23 0.16 -0.04 2.63 2.97 1ne3A17 MET 23 HG3 0.00 0.03 -0.08 -0.04 2.56 2.47 1ne3A17 MET 23 HE3 0.00 -0.06 0.09 -0.04 2.10 2.09 1ne3A17 GLN 24 H 0.00 0.29 0.34 -0.55 8.47 8.55 1ne3A17 GLN 24 HA 0.00 0.23 1.19 -0.75 4.36 5.03 1ne3A17 GLN 24 HB2 0.00 -0.03 -0.05 -0.04 2.15 2.03 1ne3A17 GLN 24 HB3 0.00 -0.04 -0.06 -0.04 2.02 1.89 1ne3A17 GLN 24 HG2 0.00 0.30 0.22 -0.04 2.40 2.88 1ne3A17 GLN 24 HG3 0.00 -0.10 -0.10 -0.04 2.39 2.15 1ne3A17 GLN 24 HE21 0.00 -0.04 -0.07 -0.04 6.97 6.82 1ne3A17 GLN 24 HE22 0.00 0.01 -0.05 -0.04 7.69 7.61 1ne3A17 VAL 25 H 0.00 0.47 0.40 -0.55 8.24 8.56 1ne3A17 VAL 25 HA 0.00 -0.07 1.07 -0.75 4.13 4.37 1ne3A17 VAL 25 HB 0.00 0.08 -0.17 -0.04 2.12 1.99 1ne3A17 VAL 25 HG13 0.00 -0.01 -0.19 -0.04 0.97 0.73 1ne3A17 VAL 25 HG23 0.00 0.06 -0.04 -0.04 0.95 0.93 1ne3A17 LYS 26 H 0.00 0.90 0.50 -0.55 8.42 9.27 1ne3A17 LYS 26 HA 0.00 0.20 0.96 -0.75 4.32 4.73 1ne3A17 LYS 26 HB2 0.00 -0.03 -0.13 -0.04 1.87 1.67 1ne3A17 LYS 26 HB3 0.00 -0.16 0.09 -0.04 1.79 1.68 1ne3A17 LYS 26 HG2 0.00 0.01 -0.15 -0.04 1.46 1.29 1ne3A17 LYS 26 HG3 0.00 0.02 -0.13 -0.04 1.46 1.31 1ne3A17 LYS 26 HD2 0.00 -0.05 -0.11 -0.04 1.69 1.49 1ne3A17 LYS 26 HD3 0.00 0.04 -0.12 -0.04 1.68 1.56 1ne3A17 LYS 26 HE2 0.00 -0.01 -0.13 -0.04 2.99 2.80 1ne3A17 LYS 26 HE3 0.00 -0.00 -0.10 -0.04 2.99 2.84 1ne3A17 CYS 27 H 0.00 0.46 0.22 -0.55 8.50 8.64 1ne3A17 CYS 27 HA 0.00 -0.09 0.93 -0.75 4.58 4.66 1ne3A17 CYS 27 HB2 0.00 0.07 -0.46 -0.04 2.97 2.54 1ne3A17 CYS 27 HB3 0.00 -0.01 -0.34 -0.04 2.97 2.58 1ne3A17 ARG 28 H 0.00 0.32 0.10 -0.55 8.46 8.34 1ne3A17 ARG 28 HA 0.00 0.24 0.96 -0.75 4.34 4.78 1ne3A17 ARG 28 HB2 0.00 -0.07 -0.07 -0.04 1.90 1.72 1ne3A17 ARG 28 HB3 0.00 0.02 0.03 -0.04 1.80 1.81 1ne3A17 ARG 28 HG2 0.00 -0.01 -0.22 -0.04 1.67 1.40 1ne3A17 ARG 28 HG3 0.00 0.10 -0.13 -0.04 1.67 1.60 1ne3A17 ARG 28 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.12 1ne3A17 ARG 28 HD3 0.00 -0.04 -0.08 -0.04 3.22 3.06 1ne3A17 ILE 29 H 0.00 0.78 0.07 -0.55 8.25 8.55 1ne3A17 ILE 29 HA 0.00 0.01 0.33 -0.75 4.18 3.77 1ne3A17 ILE 29 HB 0.00 -0.13 0.06 -0.04 1.89 1.78 1ne3A17 ILE 29 HG12 0.00 -0.01 -0.04 -0.04 1.49 1.39 1ne3A17 ILE 29 HG13 0.00 0.22 -0.00 -0.04 1.21 1.38 1ne3A17 ILE 29 HG23 0.00 0.03 -0.36 -0.04 0.93 0.56 1ne3A17 ILE 29 HD13 0.00 0.01 -0.14 -0.04 0.88 0.71 1ne3A17 LEU 30 H 0.00 0.19 0.20 -0.55 8.37 8.21 1ne3A17 LEU 30 HA 0.00 0.18 0.91 -0.75 4.35 4.68 1ne3A17 LEU 30 HB2 0.00 0.41 0.34 -0.04 1.64 2.35 1ne3A17 LEU 30 HB3 0.00 -0.03 0.18 -0.04 1.64 1.74 1ne3A17 LEU 30 HG 0.00 -0.11 0.18 -0.04 1.64 1.67 1ne3A17 LEU 30 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 1ne3A17 LEU 30 HD23 0.00 0.04 -0.04 -0.04 0.89 0.85 1ne3A17 ASP 31 H 0.00 0.10 0.09 -0.55 8.40 8.05 1ne3A17 ASP 31 HA 0.00 0.12 0.54 -0.75 4.63 4.53 1ne3A17 ASP 31 HB2 0.00 -0.01 -0.04 -0.04 2.71 2.62 1ne3A17 ASP 31 HB3 0.00 0.08 0.14 -0.04 2.70 2.87 1ne3A17 GLY 32 H 0.00 0.20 0.13 -0.55 8.43 8.21 1ne3A17 GLY 32 HA2 0.00 0.11 0.36 -0.51 4.01 3.97 1ne3A17 GLY 32 HA3 0.00 0.21 0.86 -0.51 4.01 4.56 1ne3A17 ARG 33 H 0.00 0.24 0.17 -0.55 8.46 8.31 1ne3A17 ARG 33 HA 0.00 0.12 0.43 -0.75 4.34 4.13 1ne3A17 ARG 33 HB2 0.00 -0.00 0.17 -0.04 1.90 2.02 1ne3A17 ARG 33 HB3 0.00 0.05 -0.03 -0.04 1.80 1.78 1ne3A17 ARG 33 HG2 0.00 -0.00 0.09 -0.04 1.67 1.71 1ne3A17 ARG 33 HG3 0.00 0.01 0.06 -0.04 1.67 1.70 1ne3A17 ARG 33 HD2 0.00 0.01 0.05 -0.04 3.22 3.24 1ne3A17 ARG 33 HD3 0.00 0.02 0.13 -0.04 3.22 3.33 1ne3A17 ASP 34 H 0.00 -0.00 -0.49 -0.55 8.40 7.36 1ne3A17 ASP 34 HA 0.00 0.24 0.68 -0.75 4.63 4.79 1ne3A17 ASP 34 HB2 0.00 -0.01 -0.07 -0.04 2.71 2.58 1ne3A17 ASP 34 HB3 0.00 -0.00 0.07 -0.04 2.70 2.73 1ne3A17 LYS 35 H 0.00 0.50 -0.57 -0.55 8.42 7.79 1ne3A17 LYS 35 HA 0.00 -0.12 0.08 -0.75 4.32 3.52 1ne3A17 LYS 35 HB2 0.00 0.24 0.07 -0.04 1.87 2.13 1ne3A17 LYS 35 HB3 0.00 0.00 -0.11 -0.04 1.79 1.64 1ne3A17 LYS 35 HG2 0.00 0.06 -0.17 -0.04 1.46 1.31 1ne3A17 LYS 35 HG3 0.00 -0.17 -0.27 -0.04 1.46 0.98 1ne3A17 LYS 35 HD2 0.00 -0.00 -0.04 -0.04 1.69 1.60 1ne3A17 LYS 35 HD3 0.00 0.08 -0.04 -0.04 1.68 1.68 1ne3A17 LYS 35 HE2 0.00 -0.20 0.12 -0.04 2.99 2.86 1ne3A17 LYS 35 HE3 0.00 0.27 0.05 -0.04 2.99 3.27 1ne3A17 GLY 36 H 0.00 0.22 0.05 -0.55 8.43 8.15 1ne3A17 GLY 36 HA2 0.00 0.02 0.32 -0.51 4.01 3.84 1ne3A17 GLY 36 HA3 0.00 0.13 0.61 -0.51 4.01 4.25 1ne3A17 ARG 37 H 0.00 0.26 -0.33 -0.55 8.46 7.84 1ne3A17 ARG 37 HA 0.00 0.06 0.43 -0.75 4.34 4.07 1ne3A17 ARG 37 HB2 0.00 0.13 -0.01 -0.04 1.90 1.98 1ne3A17 ARG 37 HB3 0.00 -0.09 -0.08 -0.04 1.80 1.59 1ne3A17 ARG 37 HG2 0.00 0.02 0.04 -0.04 1.67 1.68 1ne3A17 ARG 37 HG3 0.00 0.03 0.02 -0.04 1.67 1.69 1ne3A17 ARG 37 HD2 0.00 -0.06 -0.08 -0.04 3.22 3.04 1ne3A17 ARG 37 HD3 0.00 -0.01 -0.15 -0.04 3.22 3.02 1ne3A17 ILE 38 H 0.00 0.21 0.27 -0.55 8.25 8.17 1ne3A17 ILE 38 HA 0.00 0.30 1.13 -0.75 4.18 4.86 1ne3A17 ILE 38 HB 0.00 -0.02 0.11 -0.04 1.89 1.94 1ne3A17 ILE 38 HG12 0.00 -0.09 -0.13 -0.04 1.49 1.23 1ne3A17 ILE 38 HG13 0.00 -0.04 -0.52 -0.04 1.21 0.61 1ne3A17 ILE 38 HG23 0.00 -0.02 -0.22 -0.04 0.93 0.65 1ne3A17 ILE 38 HD13 0.00 -0.01 0.06 -0.04 0.88 0.88 1ne3A17 LEU 39 H 0.00 0.49 0.27 -0.55 8.37 8.59 1ne3A17 LEU 39 HA 0.00 0.12 0.81 -0.75 4.35 4.53 1ne3A17 LEU 39 HB2 0.00 0.06 0.01 -0.04 1.64 1.67 1ne3A17 LEU 39 HB3 0.00 0.05 -0.13 -0.04 1.64 1.51 1ne3A17 LEU 39 HG 0.00 0.01 -0.10 -0.04 1.64 1.51 1ne3A17 LEU 39 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 1ne3A17 LEU 39 HD23 0.00 -0.00 -0.24 -0.04 0.89 0.61 1ne3A17 THR 40 H 0.00 0.16 0.17 -0.55 8.28 8.06 1ne3A17 THR 40 HA 0.00 0.32 1.02 -0.75 4.39 4.97 1ne3A17 THR 40 HB 0.00 0.02 -0.06 -0.04 4.32 4.23 1ne3A17 THR 40 HG23 0.00 -0.01 -0.19 -0.04 1.22 0.98 1ne3A17 ARG 41 H 0.00 0.42 0.34 -0.55 8.46 8.67 1ne3A17 ARG 41 HA 0.00 0.19 0.95 -0.75 4.34 4.72 1ne3A17 ARG 41 HB2 0.00 0.04 0.00 -0.04 1.90 1.90 1ne3A17 ARG 41 HB3 0.00 0.04 -0.13 -0.04 1.80 1.67 1ne3A17 ARG 41 HG2 0.00 0.00 -0.08 -0.04 1.67 1.55 1ne3A17 ARG 41 HG3 0.00 0.02 0.14 -0.04 1.67 1.79 1ne3A17 ARG 41 HD2 0.00 -0.03 -0.15 -0.04 3.22 3.00 1ne3A17 ARG 41 HD3 0.00 -0.00 -0.72 -0.04 3.22 2.45 1ne3A17 ASN 42 H 0.00 0.15 0.14 -0.55 8.53 8.27 1ne3A17 ASN 42 HA 0.00 0.15 0.60 -0.75 4.76 4.76 1ne3A17 ASN 42 HB2 0.00 0.02 -0.11 -0.04 2.88 2.75 1ne3A17 ASN 42 HB3 0.00 0.02 -0.00 -0.04 2.79 2.76 1ne3A17 ASN 42 HD21 0.00 -0.01 -0.05 -0.04 7.03 6.93 1ne3A17 ASN 42 HD22 0.00 -0.01 0.06 -0.04 7.74 7.75 1ne3A17 VAL 43 H 0.00 1.01 0.39 -0.55 8.24 9.09 1ne3A17 VAL 43 HA 0.00 0.06 0.84 -0.75 4.13 4.28 1ne3A17 VAL 43 HB 0.00 0.00 -0.17 -0.04 2.12 1.91 1ne3A17 VAL 43 HG13 0.00 0.04 -0.03 -0.04 0.97 0.94 1ne3A17 VAL 43 HG23 0.00 0.01 -0.18 -0.04 0.95 0.73 1ne3A17 MET 44 H 0.00 0.15 0.14 -0.55 8.47 8.21 1ne3A17 MET 44 HA 0.00 0.04 0.94 -0.75 4.52 4.75 1ne3A17 MET 44 HB2 0.00 -0.03 0.08 -0.04 2.15 2.15 1ne3A17 MET 44 HB3 0.00 0.02 0.11 -0.04 2.03 2.12 1ne3A17 MET 44 HG2 0.00 0.01 0.01 -0.04 2.63 2.61 1ne3A17 MET 44 HG3 0.00 0.01 -0.08 -0.04 2.56 2.44 1ne3A17 MET 44 HE3 0.00 -0.00 -0.05 -0.04 2.10 2.00 1ne3A17 GLY 45 H 0.00 0.14 0.21 -0.55 8.43 8.24 1ne3A17 GLY 45 HA2 0.00 0.01 0.31 -0.51 4.01 3.82 1ne3A17 GLY 45 HA3 0.00 0.22 0.76 -0.51 4.01 4.48 1ne3A17 PRO 46 HA 0.00 0.09 0.52 -0.51 4.44 4.54 1ne3A17 PRO 46 HB2 0.00 0.03 0.12 -0.04 2.28 2.39 1ne3A17 PRO 46 HB3 0.00 0.02 0.08 -0.04 2.02 2.07 1ne3A17 PRO 46 HG2 0.00 0.04 0.12 -0.04 2.03 2.15 1ne3A17 PRO 46 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 1ne3A17 PRO 46 HD2 0.00 0.14 0.14 -0.04 3.68 3.92 1ne3A17 PRO 46 HD3 0.00 0.08 0.18 -0.04 3.65 3.86 1ne3A17 ILE 47 H 0.00 0.39 0.20 -0.55 8.25 8.29 1ne3A17 ILE 47 HA 0.00 0.15 0.89 -0.75 4.18 4.46 1ne3A17 ILE 47 HB 0.00 0.00 -0.34 -0.04 1.89 1.51 1ne3A17 ILE 47 HG12 0.00 -0.04 -0.20 -0.04 1.49 1.21 1ne3A17 ILE 47 HG13 0.00 0.01 -0.01 -0.04 1.21 1.16 1ne3A17 ILE 47 HG23 0.00 -0.00 -0.10 -0.04 0.93 0.79 1ne3A17 ILE 47 HD13 0.00 0.01 -0.10 -0.04 0.88 0.75 1ne3A17 ARG 48 H 0.00 0.24 0.08 -0.55 8.46 8.22 1ne3A17 ARG 48 HA 0.00 0.19 0.90 -0.75 4.34 4.67 1ne3A17 ARG 48 HB2 0.00 -0.00 0.04 -0.04 1.90 1.90 1ne3A17 ARG 48 HB3 0.00 0.01 -0.11 -0.04 1.80 1.66 1ne3A17 ARG 48 HG2 0.00 0.09 -0.11 -0.04 1.67 1.61 1ne3A17 ARG 48 HG3 0.00 0.02 -0.08 -0.04 1.67 1.57 1ne3A17 ARG 48 HD2 0.00 0.01 -0.13 -0.04 3.22 3.06 1ne3A17 ARG 48 HD3 0.00 -0.14 -0.39 -0.04 3.22 2.65 1ne3A17 GLU 49 H 0.00 0.08 -0.05 -0.55 8.60 8.08 1ne3A17 GLU 49 HA 0.00 -0.12 0.00 -0.75 4.29 3.42 1ne3A17 GLU 49 HB2 0.00 0.11 -0.15 -0.04 2.09 2.00 1ne3A17 GLU 49 HB3 0.00 -0.06 -0.60 -0.04 1.99 1.29 1ne3A17 GLU 49 HG2 0.00 -0.10 -0.04 -0.04 2.34 2.16 1ne3A17 GLU 49 HG3 0.00 -0.12 0.03 -0.04 2.34 2.21 1ne3A17 GLY 50 H 0.00 0.31 0.20 -0.55 8.43 8.39 1ne3A17 GLY 50 HA2 0.00 0.01 0.36 -0.51 4.01 3.88 1ne3A17 GLY 50 HA3 0.00 0.16 0.85 -0.51 4.01 4.51 1ne3A17 ASP 51 H 0.00 0.33 -0.06 -0.55 8.40 8.12 1ne3A17 ASP 51 HA 0.00 0.08 0.42 -0.75 4.63 4.37 1ne3A17 ASP 51 HB2 0.00 0.11 0.04 -0.04 2.71 2.82 1ne3A17 ASP 51 HB3 0.00 0.04 -0.17 -0.04 2.70 2.53 1ne3A17 ILE 52 H 0.00 0.10 0.20 -0.55 8.25 8.00 1ne3A17 ILE 52 HA 0.00 0.41 0.99 -0.75 4.18 4.82 1ne3A17 ILE 52 HB 0.00 -0.06 0.09 -0.04 1.89 1.88 1ne3A17 ILE 52 HG12 0.00 -0.00 -0.00 -0.04 1.49 1.44 1ne3A17 ILE 52 HG13 0.00 0.10 -0.09 -0.04 1.21 1.18 1ne3A17 ILE 52 HG23 0.00 0.04 0.01 -0.04 0.93 0.94 1ne3A17 ILE 52 HD13 0.00 -0.01 0.08 -0.04 0.88 0.91 1ne3A17 LEU 53 H 0.00 0.62 0.33 -0.55 8.37 8.78 1ne3A17 LEU 53 HA 0.00 0.16 0.78 -0.75 4.35 4.53 1ne3A17 LEU 53 HB2 0.00 -0.00 -0.22 -0.04 1.64 1.37 1ne3A17 LEU 53 HB3 0.00 0.01 -0.03 -0.04 1.64 1.58 1ne3A17 LEU 53 HG 0.00 -0.01 -0.30 -0.04 1.64 1.28 1ne3A17 LEU 53 HD13 0.00 0.01 -0.63 -0.04 0.93 0.28 1ne3A17 LEU 53 HD23 0.00 -0.00 -0.30 -0.04 0.89 0.55 1ne3A17 MET 54 H 0.00 0.18 0.08 -0.55 8.47 8.19 1ne3A17 MET 54 HA 0.00 0.34 0.96 -0.75 4.52 5.06 1ne3A17 MET 54 HB2 0.00 -0.01 0.07 -0.04 2.15 2.17 1ne3A17 MET 54 HB3 0.00 -0.03 -0.12 -0.04 2.03 1.83 1ne3A17 MET 54 HG2 0.00 0.02 -0.45 -0.04 2.63 2.17 1ne3A17 MET 54 HG3 0.00 0.01 -0.12 -0.04 2.56 2.41 1ne3A17 MET 54 HE3 0.00 0.01 -0.37 -0.04 2.10 1.71 1ne3A17 LEU 55 H 0.00 0.27 0.18 -0.55 8.37 8.27 1ne3A17 LEU 55 HA 0.00 0.18 0.83 -0.75 4.35 4.61 1ne3A17 LEU 55 HB2 0.00 -0.06 0.16 -0.04 1.64 1.70 1ne3A17 LEU 55 HB3 0.00 0.04 -0.05 -0.04 1.64 1.59 1ne3A17 LEU 55 HG 0.00 0.02 -0.15 -0.04 1.64 1.47 1ne3A17 LEU 55 HD13 0.00 0.01 -0.35 -0.04 0.93 0.54 1ne3A17 LEU 55 HD23 0.00 0.01 -0.14 -0.04 0.89 0.72 1ne3A17 LEU 56 H 0.00 0.24 0.08 -0.55 8.37 8.15 1ne3A17 LEU 56 HA 0.00 0.27 0.84 -0.75 4.35 4.71 1ne3A17 LEU 56 HB2 0.00 -0.05 -0.15 -0.04 1.64 1.40 1ne3A17 LEU 56 HB3 0.00 0.03 -0.04 -0.04 1.64 1.59 1ne3A17 LEU 56 HG 0.00 -0.04 -0.07 -0.04 1.64 1.49 1ne3A17 LEU 56 HD13 0.00 0.04 -0.13 -0.04 0.93 0.80 1ne3A17 LEU 56 HD23 0.00 -0.04 -0.08 -0.04 0.89 0.73 1ne3A17 ASP 57 H 0.00 0.18 0.11 -0.55 8.40 8.14 1ne3A17 ASP 57 HA 0.00 0.01 0.32 -0.75 4.63 4.20 1ne3A17 ASP 57 HB2 0.00 0.04 0.11 -0.04 2.71 2.82 1ne3A17 ASP 57 HB3 0.00 -0.03 0.14 -0.04 2.70 2.78 1ne3A17 THR 58 H 0.00 0.12 0.17 -0.55 8.28 8.03 1ne3A17 THR 58 HA 0.00 0.12 0.86 -0.75 4.39 4.61 1ne3A17 THR 58 HB 0.00 0.08 0.07 -0.04 4.32 4.42 1ne3A17 THR 58 HG23 0.00 -0.02 0.10 -0.04 1.22 1.26 1ne3A17 ILE 59 H 0.00 0.17 0.10 -0.55 8.25 7.97 1ne3A17 ILE 59 HA 0.00 0.06 0.53 -0.75 4.18 4.02 1ne3A17 ILE 59 HB 0.00 -0.00 0.04 -0.04 1.89 1.88 1ne3A17 ILE 59 HG12 0.00 0.03 -0.02 -0.04 1.49 1.46 1ne3A17 ILE 59 HG13 0.00 -0.08 0.12 -0.04 1.21 1.20 1ne3A17 ILE 59 HG23 0.00 0.01 -0.05 -0.04 0.93 0.84 1ne3A17 ILE 59 HD13 0.00 -0.01 0.01 -0.04 0.88 0.84 1ne3A17 ARG 60 H 0.00 0.08 0.16 -0.55 8.46 8.14 1ne3A17 ARG 60 HA 0.00 0.08 0.47 -0.75 4.34 4.13 1ne3A17 ARG 60 HB2 0.00 0.07 0.01 -0.04 1.90 1.94 1ne3A17 ARG 60 HB3 0.00 0.02 0.11 -0.04 1.80 1.89 1ne3A17 ARG 60 HG2 0.00 -0.04 0.11 -0.04 1.67 1.70 1ne3A17 ARG 60 HG3 0.00 0.01 -0.04 -0.04 1.67 1.60 1ne3A17 ARG 60 HD2 0.00 0.04 0.09 -0.04 3.22 3.30 1ne3A17 ARG 60 HD3 0.00 -0.04 0.10 -0.04 3.22 3.24 1ne3A17 GLU 61 H 0.00 0.13 0.18 -0.55 8.60 8.36 1ne3A17 GLU 61 HA 0.00 0.17 0.83 -0.75 4.29 4.54 1ne3A17 GLU 61 HB2 0.00 0.00 0.09 -0.04 2.09 2.14 1ne3A17 GLU 61 HB3 0.00 0.06 -0.10 -0.04 1.99 1.91 1ne3A17 GLU 61 HG2 0.00 -0.04 0.07 -0.04 2.34 2.33 1ne3A17 GLU 61 HG3 0.00 0.05 -0.07 -0.04 2.34 2.28 1ne3A17 ALA 62 H 0.00 0.13 0.12 -0.55 8.40 8.10 1ne3A17 ALA 62 HA 0.00 0.06 0.53 -0.75 4.34 4.18 1ne3A17 ALA 62 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 1ne3A17 LYS 63 H 0.00 0.12 0.17 -0.55 8.42 8.16 1ne3A17 LYS 63 HA 0.00 0.06 0.49 -0.75 4.32 4.11 1ne3A17 LYS 63 HB2 0.00 0.03 0.12 -0.04 1.87 1.98 1ne3A17 LYS 63 HB3 0.00 -0.03 0.12 -0.04 1.79 1.85 1ne3A17 LYS 63 HG2 0.00 0.03 0.02 -0.04 1.46 1.47 1ne3A17 LYS 63 HG3 0.00 -0.01 0.00 -0.04 1.46 1.41 1ne3A17 LYS 63 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.56 1ne3A17 LYS 63 HD3 0.00 -0.04 -0.32 -0.04 1.68 1.28 1ne3A17 LYS 63 HE2 0.00 -0.07 -0.26 -0.04 2.99 2.62 1ne3A17 LYS 63 HE3 0.00 0.11 -0.09 -0.04 2.99 2.97 1ne3A17 GLU 64 H 0.00 0.17 0.21 -0.55 8.60 8.43 1ne3A17 GLU 64 HA 0.00 0.17 0.89 -0.75 4.29 4.59 1ne3A17 GLU 64 HB2 0.00 0.05 -0.02 -0.04 2.09 2.08 1ne3A17 GLU 64 HB3 0.00 -0.02 0.05 -0.04 1.99 1.98 1ne3A17 GLU 64 HG2 0.00 -0.01 -0.13 -0.04 2.34 2.16 1ne3A17 GLU 64 HG3 0.00 0.06 -0.13 -0.04 2.34 2.23 1ne3A17 ILE 65 H 0.00 0.15 0.11 -0.55 8.25 7.96 1ne3A17 ILE 65 HA 0.00 0.07 0.58 -0.75 4.18 4.07 1ne3A17 ILE 65 HB 0.00 -0.03 0.16 -0.04 1.89 1.99 1ne3A17 ILE 65 HG12 0.00 0.02 -0.00 -0.04 1.49 1.47 1ne3A17 ILE 65 HG13 0.00 -0.01 -0.10 -0.04 1.21 1.05 1ne3A17 ILE 65 HG23 0.00 0.01 -0.13 -0.04 0.93 0.77 1ne3A17 ILE 65 HD13 0.00 0.00 0.03 -0.04 0.88 0.87 1ne3A17 ARG 66 H 0.00 0.17 0.23 -0.55 8.46 8.30 1ne3A17 ARG 66 HA 0.00 0.12 0.68 -0.75 4.34 4.38 1ne3A17 ARG 66 HB2 0.00 0.03 0.06 -0.04 1.90 1.95 1ne3A17 ARG 66 HB3 0.00 -0.02 0.06 -0.04 1.80 1.80 1ne3A17 ARG 66 HG2 0.00 -0.01 -0.14 -0.04 1.67 1.48 1ne3A17 ARG 66 HG3 0.00 -0.05 0.10 -0.04 1.67 1.68 1ne3A17 ARG 66 HD2 0.00 -0.00 0.02 -0.04 3.22 3.19 1ne3A17 ARG 66 HD3 0.00 -0.00 -0.00 -0.04 3.22 3.17 1ne3A17 THR 67 H 0.00 0.17 0.19 -0.55 8.28 8.09 1ne3A17 THR 67 HA 0.00 0.25 0.91 -0.75 4.39 4.79 1ne3A17 THR 67 HB 0.00 0.03 0.03 -0.04 4.32 4.35 1ne3A17 THR 67 HG23 0.00 -0.01 -0.27 -0.04 1.22 0.90 1ne3A17 PRO 68 HA 0.00 0.16 0.34 -0.51 4.44 4.42 1ne3A17 PRO 68 HB2 0.00 0.03 0.07 -0.04 2.28 2.34 1ne3A17 PRO 68 HB3 0.00 0.04 0.04 -0.04 2.02 2.06 1ne3A17 PRO 68 HG2 0.00 0.03 0.06 -0.04 2.03 2.09 1ne3A17 PRO 68 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 1ne3A17 PRO 68 HD2 0.00 0.10 0.15 -0.04 3.68 3.88 1ne3A17 PRO 68 HD3 0.00 0.20 0.19 -0.04 3.65 4.00