============================================================================= 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 ============================================================================= 1ne3A12 MET 1 HA 0.00 -0.05 0.18 -0.75 4.52 3.89 1ne3A12 MET 1 HB2 0.00 0.02 0.01 -0.04 2.15 2.14 1ne3A12 MET 1 HB3 0.00 -0.23 0.02 -0.04 2.03 1.78 1ne3A12 MET 1 HG2 0.00 -0.03 0.06 -0.04 2.63 2.62 1ne3A12 MET 1 HG3 0.00 0.05 0.05 -0.04 2.56 2.61 1ne3A12 MET 1 HE3 0.00 0.01 0.00 -0.04 2.10 2.07 1ne3A12 ASP 2 H 0.00 0.02 0.12 -0.55 8.40 7.99 1ne3A12 ASP 2 HA 0.00 0.23 0.61 -0.75 4.63 4.71 1ne3A12 ASP 2 HB2 0.00 -0.07 0.13 -0.04 2.71 2.73 1ne3A12 ASP 2 HB3 0.00 0.01 -0.08 -0.04 2.70 2.59 1ne3A12 ASP 3 H 0.00 -0.05 -0.00 -0.55 8.40 7.80 1ne3A12 ASP 3 HA 0.00 0.01 0.33 -0.75 4.63 4.22 1ne3A12 ASP 3 HB2 0.00 -0.04 0.13 -0.04 2.71 2.75 1ne3A12 ASP 3 HB3 0.00 0.02 0.00 -0.04 2.70 2.68 1ne3A12 ALA 4 H 0.00 0.02 -0.23 -0.55 8.40 7.64 1ne3A12 ALA 4 HA 0.00 0.40 0.65 -0.75 4.34 4.63 1ne3A12 ALA 4 HB3 0.00 -0.04 -0.16 -0.04 1.41 1.17 1ne3A12 THR 5 H 0.00 0.18 0.29 -0.55 8.28 8.20 1ne3A12 THR 5 HA 0.00 0.29 0.85 -0.75 4.39 4.77 1ne3A12 THR 5 HB 0.00 -0.03 0.19 -0.04 4.32 4.44 1ne3A12 THR 5 HG23 0.00 -0.04 -0.08 -0.04 1.22 1.05 1ne3A12 PRO 6 HA 0.00 0.15 0.63 -0.51 4.44 4.71 1ne3A12 PRO 6 HB2 0.00 -0.00 0.03 -0.04 2.28 2.27 1ne3A12 PRO 6 HB3 0.00 0.05 0.08 -0.04 2.02 2.11 1ne3A12 PRO 6 HG2 0.00 -0.03 0.11 -0.04 2.03 2.08 1ne3A12 PRO 6 HG3 0.00 0.08 0.09 -0.04 2.03 2.17 1ne3A12 PRO 6 HD2 0.00 0.01 0.20 -0.04 3.68 3.86 1ne3A12 PRO 6 HD3 0.00 0.32 0.28 -0.04 3.65 4.21 1ne3A12 ALA 7 H 0.00 0.49 0.40 -0.55 8.40 8.74 1ne3A12 ALA 7 HA 0.00 0.12 0.89 -0.75 4.34 4.60 1ne3A12 ALA 7 HB3 0.00 0.02 -0.18 -0.04 1.41 1.21 1ne3A12 GLU 8 H 0.00 0.27 0.15 -0.55 8.60 8.48 1ne3A12 GLU 8 HA 0.00 0.37 1.16 -0.75 4.29 5.07 1ne3A12 GLU 8 HB2 0.00 -0.05 0.04 -0.04 2.09 2.05 1ne3A12 GLU 8 HB3 0.00 0.09 -0.07 -0.04 1.99 1.97 1ne3A12 GLU 8 HG2 0.00 0.07 -0.19 -0.04 2.34 2.17 1ne3A12 GLU 8 HG3 0.00 -0.14 -0.33 -0.04 2.34 1.82 1ne3A12 VAL 9 H 0.00 0.94 0.14 -0.55 8.24 8.78 1ne3A12 VAL 9 HA 0.00 -0.00 0.47 -0.75 4.13 3.84 1ne3A12 VAL 9 HB 0.00 -0.28 0.06 -0.04 2.12 1.86 1ne3A12 VAL 9 HG13 0.00 -0.00 -0.32 -0.04 0.97 0.61 1ne3A12 VAL 9 HG23 0.00 0.03 -0.29 -0.04 0.95 0.65 1ne3A12 ILE 10 H 0.00 0.11 0.42 -0.55 8.25 8.23 1ne3A12 ILE 10 HA 0.00 0.20 0.92 -0.75 4.18 4.54 1ne3A12 ILE 10 HB 0.00 0.01 0.06 -0.04 1.89 1.92 1ne3A12 ILE 10 HG12 0.00 0.00 -0.02 -0.04 1.49 1.43 1ne3A12 ILE 10 HG13 0.00 -0.10 0.01 -0.04 1.21 1.08 1ne3A12 ILE 10 HG23 0.00 0.01 0.05 -0.04 0.93 0.95 1ne3A12 ILE 10 HD13 0.00 0.02 -0.26 -0.04 0.88 0.60 1ne3A12 GLU 11 H 0.00 0.32 0.17 -0.55 8.60 8.54 1ne3A12 GLU 11 HA 0.00 0.23 0.99 -0.75 4.29 4.76 1ne3A12 GLU 11 HB2 0.00 0.09 -0.04 -0.04 2.09 2.09 1ne3A12 GLU 11 HB3 0.00 -0.07 -0.02 -0.04 1.99 1.86 1ne3A12 GLU 11 HG2 0.00 0.01 -0.11 -0.04 2.34 2.20 1ne3A12 GLU 11 HG3 0.00 -0.11 -0.47 -0.04 2.34 1.72 1ne3A12 VAL 12 H 0.00 0.29 0.22 -0.55 8.24 8.20 1ne3A12 VAL 12 HA 0.00 -0.03 1.14 -0.75 4.13 4.48 1ne3A12 VAL 12 HB 0.00 -0.04 0.05 -0.04 2.12 2.10 1ne3A12 VAL 12 HG13 0.00 0.01 0.09 -0.04 0.97 1.03 1ne3A12 VAL 12 HG23 0.00 0.06 -0.08 -0.04 0.95 0.89 1ne3A12 LEU 13 H 0.00 0.37 0.29 -0.55 8.37 8.48 1ne3A12 LEU 13 HA 0.00 0.13 0.92 -0.75 4.35 4.64 1ne3A12 LEU 13 HB2 0.00 0.06 0.09 -0.04 1.64 1.74 1ne3A12 LEU 13 HB3 0.00 -0.00 -0.01 -0.04 1.64 1.59 1ne3A12 LEU 13 HG 0.00 0.02 -0.15 -0.04 1.64 1.47 1ne3A12 LEU 13 HD13 0.00 -0.01 -0.44 -0.04 0.93 0.44 1ne3A12 LEU 13 HD23 0.00 0.08 -0.49 -0.04 0.89 0.44 1ne3A12 LYS 14 H 0.00 0.27 0.14 -0.55 8.42 8.28 1ne3A12 LYS 14 HA 0.00 0.16 0.92 -0.75 4.32 4.65 1ne3A12 LYS 14 HB2 0.00 -0.03 -0.16 -0.04 1.87 1.65 1ne3A12 LYS 14 HB3 0.00 0.00 -0.06 -0.04 1.79 1.69 1ne3A12 LYS 14 HG2 0.00 0.00 -0.09 -0.04 1.46 1.33 1ne3A12 LYS 14 HG3 0.00 -0.02 0.04 -0.04 1.46 1.44 1ne3A12 LYS 14 HD2 0.00 0.02 0.00 -0.04 1.69 1.67 1ne3A12 LYS 14 HD3 0.00 0.06 -0.23 -0.04 1.68 1.47 1ne3A12 LYS 14 HE2 0.00 0.07 -0.11 -0.04 2.99 2.92 1ne3A12 LYS 14 HE3 0.00 -0.05 -0.11 -0.04 2.99 2.79 1ne3A12 ARG 15 H 0.00 0.24 0.10 -0.55 8.46 8.25 1ne3A12 ARG 15 HA 0.00 0.22 1.03 -0.75 4.34 4.84 1ne3A12 ARG 15 HB2 0.00 -0.01 0.01 -0.04 1.90 1.86 1ne3A12 ARG 15 HB3 0.00 0.00 -0.00 -0.04 1.80 1.76 1ne3A12 ARG 15 HG2 0.00 -0.00 0.01 -0.04 1.67 1.64 1ne3A12 ARG 15 HG3 0.00 0.09 0.04 -0.04 1.67 1.77 1ne3A12 ARG 15 HD2 0.00 -0.02 -0.09 -0.04 3.22 3.07 1ne3A12 ARG 15 HD3 0.00 0.00 -0.03 -0.04 3.22 3.15 1ne3A12 THR 16 H 0.00 0.19 0.07 -0.55 8.28 7.99 1ne3A12 THR 16 HA 0.00 0.04 0.41 -0.75 4.39 4.08 1ne3A12 THR 16 HB 0.00 0.09 0.15 -0.04 4.32 4.52 1ne3A12 THR 16 HG23 0.00 0.03 -0.07 -0.04 1.22 1.14 1ne3A12 GLY 17 H 0.00 0.35 0.33 -0.55 8.43 8.57 1ne3A12 GLY 17 HA2 0.00 -0.01 0.39 -0.51 4.01 3.88 1ne3A12 GLY 17 HA3 0.00 0.13 0.52 -0.51 4.01 4.16 1ne3A12 MET 18 H 0.00 0.23 0.09 -0.55 8.47 8.24 1ne3A12 MET 18 HA 0.00 0.07 0.36 -0.75 4.52 4.20 1ne3A12 MET 18 HB2 0.00 0.08 -0.53 -0.04 2.15 1.67 1ne3A12 MET 18 HB3 0.00 -0.07 -0.05 -0.04 2.03 1.87 1ne3A12 MET 18 HG2 0.00 0.00 0.15 -0.04 2.63 2.74 1ne3A12 MET 18 HG3 0.00 0.03 0.06 -0.04 2.56 2.60 1ne3A12 MET 18 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 1ne3A12 THR 19 H 0.00 0.06 0.13 -0.55 8.28 7.92 1ne3A12 THR 19 HA 0.00 0.09 0.58 -0.75 4.39 4.30 1ne3A12 THR 19 HB 0.00 -0.00 0.08 -0.04 4.32 4.36 1ne3A12 THR 19 HG23 0.00 0.02 -0.06 -0.04 1.22 1.13 1ne3A12 GLY 20 H 0.00 0.04 0.12 -0.55 8.43 8.04 1ne3A12 GLY 20 HA2 0.00 0.14 0.44 -0.51 4.01 4.08 1ne3A12 GLY 20 HA3 0.00 -0.08 0.43 -0.51 4.01 3.85 1ne3A12 GLU 21 H 0.00 0.01 0.12 -0.55 8.60 8.19 1ne3A12 GLU 21 HA 0.00 -0.01 0.33 -0.75 4.29 3.86 1ne3A12 GLU 21 HB2 0.00 0.02 -0.51 -0.04 2.09 1.55 1ne3A12 GLU 21 HB3 0.00 0.11 0.17 -0.04 1.99 2.22 1ne3A12 GLU 21 HG2 0.00 0.02 -0.01 -0.04 2.34 2.30 1ne3A12 GLU 21 HG3 0.00 -0.01 0.08 -0.04 2.34 2.37 1ne3A12 VAL 22 H 0.00 0.07 0.15 -0.55 8.24 7.91 1ne3A12 VAL 22 HA 0.00 0.06 0.79 -0.75 4.13 4.22 1ne3A12 VAL 22 HB 0.00 -0.01 -0.31 -0.04 2.12 1.77 1ne3A12 VAL 22 HG13 0.00 -0.00 -0.05 -0.04 0.97 0.88 1ne3A12 VAL 22 HG23 0.00 -0.00 -0.22 -0.04 0.95 0.69 1ne3A12 MET 23 H 0.00 0.65 0.49 -0.55 8.47 9.07 1ne3A12 MET 23 HA 0.00 0.13 1.04 -0.75 4.52 4.93 1ne3A12 MET 23 HB2 0.00 -0.02 0.09 -0.04 2.15 2.18 1ne3A12 MET 23 HB3 0.00 0.15 0.26 -0.04 2.03 2.39 1ne3A12 MET 23 HG2 0.00 0.09 0.05 -0.04 2.63 2.73 1ne3A12 MET 23 HG3 0.00 -0.07 0.11 -0.04 2.56 2.56 1ne3A12 MET 23 HE3 0.00 0.06 0.08 -0.04 2.10 2.20 1ne3A12 GLN 24 H 0.00 0.19 0.28 -0.55 8.47 8.40 1ne3A12 GLN 24 HA 0.00 0.20 1.11 -0.75 4.36 4.92 1ne3A12 GLN 24 HB2 0.00 0.02 -0.01 -0.04 2.15 2.12 1ne3A12 GLN 24 HB3 0.00 -0.03 0.03 -0.04 2.02 1.98 1ne3A12 GLN 24 HG2 0.00 0.14 0.25 -0.04 2.40 2.75 1ne3A12 GLN 24 HG3 0.00 -0.06 -0.12 -0.04 2.39 2.17 1ne3A12 GLN 24 HE21 0.00 -0.01 -0.07 -0.04 6.97 6.85 1ne3A12 GLN 24 HE22 0.00 -0.00 -0.04 -0.04 7.69 7.61 1ne3A12 VAL 25 H 0.00 0.49 0.40 -0.55 8.24 8.58 1ne3A12 VAL 25 HA 0.00 -0.14 1.03 -0.75 4.13 4.26 1ne3A12 VAL 25 HB 0.00 0.09 -0.19 -0.04 2.12 1.99 1ne3A12 VAL 25 HG13 0.00 0.00 -0.24 -0.04 0.97 0.69 1ne3A12 VAL 25 HG23 0.00 0.03 0.03 -0.04 0.95 0.96 1ne3A12 LYS 26 H 0.00 0.73 0.58 -0.55 8.42 9.18 1ne3A12 LYS 26 HA 0.00 0.17 1.01 -0.75 4.32 4.74 1ne3A12 LYS 26 HB2 0.00 -0.07 -0.16 -0.04 1.87 1.60 1ne3A12 LYS 26 HB3 0.00 -0.14 0.05 -0.04 1.79 1.66 1ne3A12 LYS 26 HG2 0.00 0.02 -0.10 -0.04 1.46 1.34 1ne3A12 LYS 26 HG3 0.00 -0.01 -0.14 -0.04 1.46 1.27 1ne3A12 LYS 26 HD2 0.00 -0.06 -0.13 -0.04 1.69 1.47 1ne3A12 LYS 26 HD3 0.00 0.03 -0.14 -0.04 1.68 1.53 1ne3A12 LYS 26 HE2 0.00 -0.01 -0.13 -0.04 2.99 2.81 1ne3A12 LYS 26 HE3 0.00 -0.01 -0.11 -0.04 2.99 2.82 1ne3A12 CYS 27 H 0.00 0.48 0.22 -0.55 8.50 8.65 1ne3A12 CYS 27 HA 0.00 -0.15 0.93 -0.75 4.58 4.60 1ne3A12 CYS 27 HB2 0.00 0.05 -0.38 -0.04 2.97 2.61 1ne3A12 CYS 27 HB3 0.00 -0.00 -0.33 -0.04 2.97 2.60 1ne3A12 ARG 28 H 0.00 0.27 0.14 -0.55 8.46 8.32 1ne3A12 ARG 28 HA 0.00 0.21 1.00 -0.75 4.34 4.79 1ne3A12 ARG 28 HB2 0.00 -0.08 -0.04 -0.04 1.90 1.74 1ne3A12 ARG 28 HB3 0.00 0.01 0.05 -0.04 1.80 1.82 1ne3A12 ARG 28 HG2 0.00 -0.02 -0.27 -0.04 1.67 1.34 1ne3A12 ARG 28 HG3 0.00 0.04 -0.10 -0.04 1.67 1.56 1ne3A12 ARG 28 HD2 0.00 -0.05 -0.18 -0.04 3.22 2.95 1ne3A12 ARG 28 HD3 0.00 0.07 -0.03 -0.04 3.22 3.22 1ne3A12 ILE 29 H 0.00 0.96 0.13 -0.55 8.25 8.79 1ne3A12 ILE 29 HA 0.00 0.02 0.33 -0.75 4.18 3.77 1ne3A12 ILE 29 HB 0.00 -0.10 0.08 -0.04 1.89 1.83 1ne3A12 ILE 29 HG12 0.00 -0.01 -0.04 -0.04 1.49 1.40 1ne3A12 ILE 29 HG13 0.00 0.20 -0.00 -0.04 1.21 1.36 1ne3A12 ILE 29 HG23 0.00 0.02 -0.33 -0.04 0.93 0.58 1ne3A12 ILE 29 HD13 0.00 0.01 -0.12 -0.04 0.88 0.73 1ne3A12 LEU 30 H 0.00 0.22 0.24 -0.55 8.37 8.29 1ne3A12 LEU 30 HA 0.00 0.17 0.91 -0.75 4.35 4.68 1ne3A12 LEU 30 HB2 0.00 0.40 0.33 -0.04 1.64 2.33 1ne3A12 LEU 30 HB3 0.00 -0.03 0.16 -0.04 1.64 1.72 1ne3A12 LEU 30 HG 0.00 -0.11 0.18 -0.04 1.64 1.66 1ne3A12 LEU 30 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 1ne3A12 LEU 30 HD23 0.00 0.04 -0.03 -0.04 0.89 0.86 1ne3A12 ASP 31 H 0.00 0.13 0.15 -0.55 8.40 8.13 1ne3A12 ASP 31 HA 0.00 0.12 0.55 -0.75 4.63 4.54 1ne3A12 ASP 31 HB2 0.00 -0.04 0.07 -0.04 2.71 2.70 1ne3A12 ASP 31 HB3 0.00 0.15 0.04 -0.04 2.70 2.85 1ne3A12 GLY 32 H 0.00 0.22 0.17 -0.55 8.43 8.27 1ne3A12 GLY 32 HA2 0.00 0.11 0.36 -0.51 4.01 3.97 1ne3A12 GLY 32 HA3 0.00 0.20 0.88 -0.51 4.01 4.58 1ne3A12 ARG 33 H 0.00 0.23 0.17 -0.55 8.46 8.31 1ne3A12 ARG 33 HA 0.00 0.13 0.46 -0.75 4.34 4.18 1ne3A12 ARG 33 HB2 0.00 -0.00 0.16 -0.04 1.90 2.02 1ne3A12 ARG 33 HB3 0.00 0.05 -0.02 -0.04 1.80 1.78 1ne3A12 ARG 33 HG2 0.00 0.00 0.09 -0.04 1.67 1.71 1ne3A12 ARG 33 HG3 0.00 0.01 0.05 -0.04 1.67 1.69 1ne3A12 ARG 33 HD2 0.00 0.01 0.04 -0.04 3.22 3.23 1ne3A12 ARG 33 HD3 0.00 0.02 0.15 -0.04 3.22 3.35 1ne3A12 ASP 34 H 0.00 0.01 -0.39 -0.55 8.40 7.47 1ne3A12 ASP 34 HA 0.00 0.27 0.75 -0.75 4.63 4.89 1ne3A12 ASP 34 HB2 0.00 -0.02 -0.06 -0.04 2.71 2.59 1ne3A12 ASP 34 HB3 0.00 0.00 0.08 -0.04 2.70 2.74 1ne3A12 LYS 35 H 0.00 0.36 -0.65 -0.55 8.42 7.58 1ne3A12 LYS 35 HA 0.00 -0.11 0.04 -0.75 4.32 3.50 1ne3A12 LYS 35 HB2 0.00 0.29 0.06 -0.04 1.87 2.18 1ne3A12 LYS 35 HB3 0.00 0.01 -0.11 -0.04 1.79 1.65 1ne3A12 LYS 35 HG2 0.00 0.06 -0.20 -0.04 1.46 1.28 1ne3A12 LYS 35 HG3 0.00 -0.17 -0.28 -0.04 1.46 0.97 1ne3A12 LYS 35 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.61 1ne3A12 LYS 35 HD3 0.00 0.08 -0.03 -0.04 1.68 1.70 1ne3A12 LYS 35 HE2 0.00 -0.01 0.14 -0.04 2.99 3.08 1ne3A12 LYS 35 HE3 0.00 0.07 0.12 -0.04 2.99 3.13 1ne3A12 GLY 36 H 0.00 0.21 0.00 -0.55 8.43 8.10 1ne3A12 GLY 36 HA2 0.00 0.04 0.31 -0.51 4.01 3.85 1ne3A12 GLY 36 HA3 0.00 0.13 0.61 -0.51 4.01 4.24 1ne3A12 ARG 37 H 0.00 0.24 -0.32 -0.55 8.46 7.83 1ne3A12 ARG 37 HA 0.00 0.06 0.42 -0.75 4.34 4.07 1ne3A12 ARG 37 HB2 0.00 0.14 -0.01 -0.04 1.90 1.99 1ne3A12 ARG 37 HB3 0.00 -0.10 -0.07 -0.04 1.80 1.59 1ne3A12 ARG 37 HG2 0.00 0.02 0.03 -0.04 1.67 1.68 1ne3A12 ARG 37 HG3 0.00 0.04 0.02 -0.04 1.67 1.69 1ne3A12 ARG 37 HD2 0.00 -0.06 -0.07 -0.04 3.22 3.04 1ne3A12 ARG 37 HD3 0.00 -0.01 -0.15 -0.04 3.22 3.02 1ne3A12 ILE 38 H 0.00 0.21 0.26 -0.55 8.25 8.17 1ne3A12 ILE 38 HA 0.00 0.24 1.13 -0.75 4.18 4.79 1ne3A12 ILE 38 HB 0.00 -0.01 0.12 -0.04 1.89 1.96 1ne3A12 ILE 38 HG12 0.00 -0.08 -0.09 -0.04 1.49 1.28 1ne3A12 ILE 38 HG13 0.00 -0.02 -0.52 -0.04 1.21 0.63 1ne3A12 ILE 38 HG23 0.00 0.01 -0.20 -0.04 0.93 0.70 1ne3A12 ILE 38 HD13 0.00 -0.02 0.07 -0.04 0.88 0.89 1ne3A12 LEU 39 H 0.00 0.53 0.28 -0.55 8.37 8.63 1ne3A12 LEU 39 HA 0.00 0.12 0.80 -0.75 4.35 4.52 1ne3A12 LEU 39 HB2 0.00 0.05 0.03 -0.04 1.64 1.68 1ne3A12 LEU 39 HB3 0.00 0.04 -0.16 -0.04 1.64 1.48 1ne3A12 LEU 39 HG 0.00 0.01 -0.12 -0.04 1.64 1.48 1ne3A12 LEU 39 HD13 0.00 -0.00 -0.08 -0.04 0.93 0.81 1ne3A12 LEU 39 HD23 0.00 -0.00 -0.21 -0.04 0.89 0.64 1ne3A12 THR 40 H 0.00 0.16 0.17 -0.55 8.28 8.07 1ne3A12 THR 40 HA 0.00 0.25 1.04 -0.75 4.39 4.92 1ne3A12 THR 40 HB 0.00 -0.01 0.02 -0.04 4.32 4.29 1ne3A12 THR 40 HG23 0.00 0.05 -0.09 -0.04 1.22 1.14 1ne3A12 ARG 41 H 0.00 0.46 0.34 -0.55 8.46 8.70 1ne3A12 ARG 41 HA 0.00 0.16 0.85 -0.75 4.34 4.60 1ne3A12 ARG 41 HB2 0.00 0.02 -0.12 -0.04 1.90 1.76 1ne3A12 ARG 41 HB3 0.00 0.01 0.08 -0.04 1.80 1.84 1ne3A12 ARG 41 HG2 0.00 -0.01 -0.36 -0.04 1.67 1.26 1ne3A12 ARG 41 HG3 0.00 0.04 -0.15 -0.04 1.67 1.51 1ne3A12 ARG 41 HD2 0.00 0.12 -0.08 -0.04 3.22 3.22 1ne3A12 ARG 41 HD3 0.00 -0.10 -0.68 -0.04 3.22 2.41 1ne3A12 ASN 42 H 0.00 0.15 0.14 -0.55 8.53 8.27 1ne3A12 ASN 42 HA 0.00 0.11 0.61 -0.75 4.76 4.72 1ne3A12 ASN 42 HB2 0.00 0.01 -0.11 -0.04 2.88 2.74 1ne3A12 ASN 42 HB3 0.00 -0.01 0.02 -0.04 2.79 2.76 1ne3A12 ASN 42 HD21 0.00 -0.01 -0.04 -0.04 7.03 6.95 1ne3A12 ASN 42 HD22 0.00 0.00 0.02 -0.04 7.74 7.72 1ne3A12 VAL 43 H 0.00 1.10 0.47 -0.55 8.24 9.26 1ne3A12 VAL 43 HA 0.00 0.10 0.98 -0.75 4.13 4.45 1ne3A12 VAL 43 HB 0.00 0.03 -0.03 -0.04 2.12 2.08 1ne3A12 VAL 43 HG13 0.00 0.01 -0.03 -0.04 0.97 0.91 1ne3A12 VAL 43 HG23 0.00 -0.01 -0.16 -0.04 0.95 0.74 1ne3A12 MET 44 H 0.00 0.17 0.15 -0.55 8.47 8.24 1ne3A12 MET 44 HA 0.00 -0.01 0.95 -0.75 4.52 4.71 1ne3A12 MET 44 HB2 0.00 -0.05 0.03 -0.04 2.15 2.10 1ne3A12 MET 44 HB3 0.00 0.01 0.17 -0.04 2.03 2.17 1ne3A12 MET 44 HG2 0.00 0.02 -0.29 -0.04 2.63 2.32 1ne3A12 MET 44 HG3 0.00 0.10 -0.09 -0.04 2.56 2.53 1ne3A12 MET 44 HE3 0.00 0.00 -0.03 -0.04 2.10 2.03 1ne3A12 GLY 45 H 0.00 0.18 0.23 -0.55 8.43 8.29 1ne3A12 GLY 45 HA2 0.00 0.03 0.32 -0.51 4.01 3.84 1ne3A12 GLY 45 HA3 0.00 0.21 0.80 -0.51 4.01 4.51 1ne3A12 PRO 46 HA 0.00 0.09 0.52 -0.51 4.44 4.54 1ne3A12 PRO 46 HB2 0.00 0.02 0.11 -0.04 2.28 2.37 1ne3A12 PRO 46 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1ne3A12 PRO 46 HG2 0.00 0.04 0.12 -0.04 2.03 2.14 1ne3A12 PRO 46 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 1ne3A12 PRO 46 HD2 0.00 0.13 0.14 -0.04 3.68 3.91 1ne3A12 PRO 46 HD3 0.00 0.08 0.17 -0.04 3.65 3.87 1ne3A12 ILE 47 H 0.00 0.38 0.18 -0.55 8.25 8.26 1ne3A12 ILE 47 HA 0.00 0.15 0.88 -0.75 4.18 4.46 1ne3A12 ILE 47 HB 0.00 0.02 -0.32 -0.04 1.89 1.55 1ne3A12 ILE 47 HG12 0.00 -0.06 -0.27 -0.04 1.49 1.12 1ne3A12 ILE 47 HG13 0.00 0.01 -0.01 -0.04 1.21 1.17 1ne3A12 ILE 47 HG23 0.00 -0.00 -0.09 -0.04 0.93 0.79 1ne3A12 ILE 47 HD13 0.00 0.00 -0.10 -0.04 0.88 0.74 1ne3A12 ARG 48 H 0.00 0.25 0.07 -0.55 8.46 8.23 1ne3A12 ARG 48 HA 0.00 0.17 0.89 -0.75 4.34 4.65 1ne3A12 ARG 48 HB2 0.00 -0.04 0.04 -0.04 1.90 1.86 1ne3A12 ARG 48 HB3 0.00 0.00 -0.17 -0.04 1.80 1.60 1ne3A12 ARG 48 HG2 0.00 0.23 -0.26 -0.04 1.67 1.60 1ne3A12 ARG 48 HG3 0.00 -0.00 -0.08 -0.04 1.67 1.54 1ne3A12 ARG 48 HD2 0.00 -0.10 -0.21 -0.04 3.22 2.87 1ne3A12 ARG 48 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 1ne3A12 GLU 49 H 0.00 0.05 -0.04 -0.55 8.60 8.06 1ne3A12 GLU 49 HA 0.00 -0.12 0.01 -0.75 4.29 3.42 1ne3A12 GLU 49 HB2 0.00 0.14 -0.12 -0.04 2.09 2.06 1ne3A12 GLU 49 HB3 0.00 -0.04 -0.60 -0.04 1.99 1.30 1ne3A12 GLU 49 HG2 0.00 -0.09 0.01 -0.04 2.34 2.22 1ne3A12 GLU 49 HG3 0.00 -0.12 0.01 -0.04 2.34 2.19 1ne3A12 GLY 50 H 0.00 0.45 0.30 -0.55 8.43 8.63 1ne3A12 GLY 50 HA2 0.00 -0.01 0.37 -0.51 4.01 3.86 1ne3A12 GLY 50 HA3 0.00 0.15 0.87 -0.51 4.01 4.52 1ne3A12 ASP 51 H 0.00 0.24 -0.02 -0.55 8.40 8.07 1ne3A12 ASP 51 HA 0.00 0.13 0.50 -0.75 4.63 4.50 1ne3A12 ASP 51 HB2 0.00 0.12 0.03 -0.04 2.71 2.82 1ne3A12 ASP 51 HB3 0.00 0.01 -0.15 -0.04 2.70 2.52 1ne3A12 ILE 52 H 0.00 0.14 0.20 -0.55 8.25 8.03 1ne3A12 ILE 52 HA 0.00 0.36 1.10 -0.75 4.18 4.89 1ne3A12 ILE 52 HB 0.00 -0.04 0.07 -0.04 1.89 1.88 1ne3A12 ILE 52 HG12 0.00 0.08 -0.12 -0.04 1.49 1.41 1ne3A12 ILE 52 HG13 0.00 -0.08 0.05 -0.04 1.21 1.15 1ne3A12 ILE 52 HG23 0.00 0.05 0.03 -0.04 0.93 0.97 1ne3A12 ILE 52 HD13 0.00 -0.00 -0.01 -0.04 0.88 0.82 1ne3A12 LEU 53 H 0.00 0.68 0.33 -0.55 8.37 8.83 1ne3A12 LEU 53 HA 0.00 0.16 0.75 -0.75 4.35 4.50 1ne3A12 LEU 53 HB2 0.00 0.00 -0.24 -0.04 1.64 1.36 1ne3A12 LEU 53 HB3 0.00 0.01 -0.03 -0.04 1.64 1.58 1ne3A12 LEU 53 HG 0.00 -0.01 -0.33 -0.04 1.64 1.25 1ne3A12 LEU 53 HD13 0.00 0.01 -0.54 -0.04 0.93 0.36 1ne3A12 LEU 53 HD23 0.00 0.02 -0.41 -0.04 0.89 0.46 1ne3A12 MET 54 H 0.00 0.18 0.08 -0.55 8.47 8.19 1ne3A12 MET 54 HA 0.00 0.37 0.97 -0.75 4.52 5.11 1ne3A12 MET 54 HB2 0.00 -0.02 0.06 -0.04 2.15 2.15 1ne3A12 MET 54 HB3 0.00 -0.03 -0.14 -0.04 2.03 1.82 1ne3A12 MET 54 HG2 0.00 -0.04 -0.40 -0.04 2.63 2.15 1ne3A12 MET 54 HG3 0.00 -0.00 -0.12 -0.04 2.56 2.40 1ne3A12 MET 54 HE3 0.00 0.02 -0.42 -0.04 2.10 1.66 1ne3A12 LEU 55 H 0.00 0.36 0.17 -0.55 8.37 8.36 1ne3A12 LEU 55 HA 0.00 0.17 0.84 -0.75 4.35 4.60 1ne3A12 LEU 55 HB2 0.00 -0.06 0.17 -0.04 1.64 1.71 1ne3A12 LEU 55 HB3 0.00 0.03 -0.05 -0.04 1.64 1.58 1ne3A12 LEU 55 HG 0.00 0.01 -0.15 -0.04 1.64 1.46 1ne3A12 LEU 55 HD13 0.00 0.01 -0.32 -0.04 0.93 0.58 1ne3A12 LEU 55 HD23 0.00 0.04 -0.19 -0.04 0.89 0.70 1ne3A12 LEU 56 H 0.00 0.24 0.09 -0.55 8.37 8.15 1ne3A12 LEU 56 HA 0.00 0.21 0.81 -0.75 4.35 4.62 1ne3A12 LEU 56 HB2 0.00 -0.03 -0.14 -0.04 1.64 1.43 1ne3A12 LEU 56 HB3 0.00 0.02 -0.01 -0.04 1.64 1.61 1ne3A12 LEU 56 HG 0.00 0.13 -0.12 -0.04 1.64 1.61 1ne3A12 LEU 56 HD13 0.00 -0.00 -0.08 -0.04 0.93 0.81 1ne3A12 LEU 56 HD23 0.00 0.00 -0.06 -0.04 0.89 0.79 1ne3A12 ASP 57 H 0.00 0.16 0.09 -0.55 8.40 8.10 1ne3A12 ASP 57 HA 0.00 0.02 0.31 -0.75 4.63 4.21 1ne3A12 ASP 57 HB2 0.00 0.04 0.11 -0.04 2.71 2.82 1ne3A12 ASP 57 HB3 0.00 -0.03 0.11 -0.04 2.70 2.74 1ne3A12 THR 58 H 0.00 0.12 0.17 -0.55 8.28 8.03 1ne3A12 THR 58 HA 0.00 0.11 0.84 -0.75 4.39 4.59 1ne3A12 THR 58 HB 0.00 0.08 0.07 -0.04 4.32 4.42 1ne3A12 THR 58 HG23 0.00 -0.02 0.09 -0.04 1.22 1.25 1ne3A12 ILE 59 H 0.00 0.16 0.12 -0.55 8.25 7.97 1ne3A12 ILE 59 HA 0.00 0.05 0.49 -0.75 4.18 3.96 1ne3A12 ILE 59 HB 0.00 -0.01 0.07 -0.04 1.89 1.90 1ne3A12 ILE 59 HG12 0.00 0.00 -0.02 -0.04 1.49 1.43 1ne3A12 ILE 59 HG13 0.00 -0.00 -0.10 -0.04 1.21 1.07 1ne3A12 ILE 59 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.84 1ne3A12 ILE 59 HD13 0.00 0.01 0.00 -0.04 0.88 0.85 1ne3A12 ARG 60 H 0.00 0.10 0.16 -0.55 8.46 8.17 1ne3A12 ARG 60 HA 0.00 0.13 0.66 -0.75 4.34 4.37 1ne3A12 ARG 60 HB2 0.00 0.06 0.04 -0.04 1.90 1.95 1ne3A12 ARG 60 HB3 0.00 0.02 0.08 -0.04 1.80 1.87 1ne3A12 ARG 60 HG2 0.00 0.00 0.04 -0.04 1.67 1.67 1ne3A12 ARG 60 HG3 0.00 -0.08 0.14 -0.04 1.67 1.69 1ne3A12 ARG 60 HD2 0.00 0.10 -0.54 -0.04 3.22 2.75 1ne3A12 ARG 60 HD3 0.00 0.01 -0.08 -0.04 3.22 3.10 1ne3A12 GLU 61 H 0.00 0.12 0.15 -0.55 8.60 8.32 1ne3A12 GLU 61 HA 0.00 0.09 0.54 -0.75 4.29 4.17 1ne3A12 GLU 61 HB2 0.00 0.01 0.11 -0.04 2.09 2.17 1ne3A12 GLU 61 HB3 0.00 -0.01 -0.04 -0.04 1.99 1.90 1ne3A12 GLU 61 HG2 0.00 0.08 -0.03 -0.04 2.34 2.35 1ne3A12 GLU 61 HG3 0.00 -0.01 0.05 -0.04 2.34 2.34 1ne3A12 ALA 62 H 0.00 0.14 0.15 -0.55 8.40 8.14 1ne3A12 ALA 62 HA 0.00 0.12 0.71 -0.75 4.34 4.41 1ne3A12 ALA 62 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 1ne3A12 LYS 63 H 0.00 0.17 0.15 -0.55 8.42 8.19 1ne3A12 LYS 63 HA 0.00 0.11 0.69 -0.75 4.32 4.37 1ne3A12 LYS 63 HB2 0.00 0.03 0.01 -0.04 1.87 1.87 1ne3A12 LYS 63 HB3 0.00 -0.01 0.10 -0.04 1.79 1.84 1ne3A12 LYS 63 HG2 0.00 -0.02 -0.11 -0.04 1.46 1.29 1ne3A12 LYS 63 HG3 0.00 0.05 -0.26 -0.04 1.46 1.21 1ne3A12 LYS 63 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 1ne3A12 LYS 63 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.60 1ne3A12 LYS 63 HE2 0.00 0.04 0.04 -0.04 2.99 3.04 1ne3A12 LYS 63 HE3 0.00 0.02 0.03 -0.04 2.99 3.00 1ne3A12 GLU 64 H 0.00 0.19 0.14 -0.55 8.60 8.38 1ne3A12 GLU 64 HA 0.00 0.16 0.91 -0.75 4.29 4.60 1ne3A12 GLU 64 HB2 0.00 0.02 -0.00 -0.04 2.09 2.07 1ne3A12 GLU 64 HB3 0.00 -0.02 0.10 -0.04 1.99 2.03 1ne3A12 GLU 64 HG2 0.00 -0.03 -0.06 -0.04 2.34 2.21 1ne3A12 GLU 64 HG3 0.00 0.13 -0.13 -0.04 2.34 2.29 1ne3A12 ILE 65 H 0.00 0.18 0.12 -0.55 8.25 8.00 1ne3A12 ILE 65 HA 0.00 0.09 0.64 -0.75 4.18 4.15 1ne3A12 ILE 65 HB 0.00 0.06 -0.02 -0.04 1.89 1.89 1ne3A12 ILE 65 HG12 0.00 0.00 0.10 -0.04 1.49 1.55 1ne3A12 ILE 65 HG13 0.00 -0.01 0.00 -0.04 1.21 1.16 1ne3A12 ILE 65 HG23 0.00 -0.00 -0.09 -0.04 0.93 0.80 1ne3A12 ILE 65 HD13 0.00 0.01 -0.04 -0.04 0.88 0.80 1ne3A12 ARG 66 H 0.00 0.14 0.16 -0.55 8.46 8.21 1ne3A12 ARG 66 HA 0.00 0.11 0.67 -0.75 4.34 4.37 1ne3A12 ARG 66 HB2 0.00 0.01 0.10 -0.04 1.90 1.97 1ne3A12 ARG 66 HB3 0.00 -0.02 0.08 -0.04 1.80 1.83 1ne3A12 ARG 66 HG2 0.00 0.01 0.04 -0.04 1.67 1.68 1ne3A12 ARG 66 HG3 0.00 -0.02 -0.01 -0.04 1.67 1.60 1ne3A12 ARG 66 HD2 0.00 -0.06 -0.33 -0.04 3.22 2.79 1ne3A12 ARG 66 HD3 0.00 0.23 -0.22 -0.04 3.22 3.19 1ne3A12 THR 67 H 0.00 0.18 0.20 -0.55 8.28 8.11 1ne3A12 THR 67 HA 0.00 0.22 0.89 -0.75 4.39 4.75 1ne3A12 THR 67 HB 0.00 0.06 0.02 -0.04 4.32 4.36 1ne3A12 THR 67 HG23 0.00 0.03 -0.17 -0.04 1.22 1.03 1ne3A12 PRO 68 HA 0.00 0.16 0.33 -0.51 4.44 4.42 1ne3A12 PRO 68 HB2 0.00 0.03 0.07 -0.04 2.28 2.34 1ne3A12 PRO 68 HB3 0.00 0.04 0.04 -0.04 2.02 2.06 1ne3A12 PRO 68 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 1ne3A12 PRO 68 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 1ne3A12 PRO 68 HD2 0.00 0.09 0.15 -0.04 3.68 3.88 1ne3A12 PRO 68 HD3 0.00 0.20 0.20 -0.04 3.65 4.01