============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 36 0.840 -1.301 -4.934 -0.657 -99.200 -91.000 PHE 42 1.000 -3.700 -4.733 10.844 -99.200 -91.000 HIS 67 0.900 7.446 -9.632 -1.039 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wvoA5 GLY 1 HA2 0.00 -0.05 0.17 -0.51 4.01 3.63 1wvoA5 GLY 1 HA3 0.00 -0.04 0.16 -0.51 4.01 3.62 1wvoA5 SER 2 H 0.00 0.30 0.18 -0.55 8.46 8.40 1wvoA5 SER 2 HA 0.00 0.10 0.51 -0.75 4.49 4.35 1wvoA5 SER 2 HB2 0.00 0.09 -0.18 -0.04 3.95 3.82 1wvoA5 SER 2 HB3 0.00 -0.04 -0.04 -0.04 3.93 3.81 1wvoA5 SER 3 H 0.00 0.28 0.19 -0.55 8.46 8.39 1wvoA5 SER 3 HA 0.00 0.06 0.57 -0.75 4.49 4.37 1wvoA5 SER 3 HB2 0.00 0.14 0.08 -0.04 3.95 4.13 1wvoA5 SER 3 HB3 0.00 0.09 0.06 -0.04 3.93 4.04 1wvoA5 GLY 4 H 0.00 0.16 0.15 -0.55 8.43 8.19 1wvoA5 GLY 4 HA2 0.00 0.17 0.70 -0.51 4.01 4.37 1wvoA5 GLY 4 HA3 0.00 0.01 0.33 -0.51 4.01 3.84 1wvoA5 SER 5 H 0.00 0.27 0.17 -0.55 8.46 8.35 1wvoA5 SER 5 HA 0.00 0.15 0.58 -0.75 4.49 4.47 1wvoA5 SER 5 HB2 0.01 -0.04 -0.08 -0.04 3.95 3.79 1wvoA5 SER 5 HB3 0.00 0.01 -0.06 -0.04 3.93 3.85 1wvoA5 SER 6 H 0.00 0.29 0.02 -0.55 8.46 8.23 1wvoA5 SER 6 HA -0.00 0.13 0.81 -0.75 4.49 4.67 1wvoA5 SER 6 HB2 -0.00 0.10 0.04 -0.04 3.95 4.04 1wvoA5 SER 6 HB3 -0.00 -0.01 -0.05 -0.04 3.93 3.83 1wvoA5 GLY 7 H -0.00 0.35 0.02 -0.55 8.43 8.24 1wvoA5 GLY 7 HA2 0.00 -0.05 0.33 -0.51 4.01 3.78 1wvoA5 GLY 7 HA3 0.00 -0.09 0.28 -0.51 4.01 3.69 1wvoA5 SER 8 H 0.01 0.04 0.23 -0.55 8.46 8.19 1wvoA5 SER 8 HA 0.02 0.30 0.65 -0.75 4.49 4.70 1wvoA5 SER 8 HB2 0.03 -0.04 -0.08 -0.04 3.95 3.82 1wvoA5 SER 8 HB3 0.01 0.08 -0.56 -0.04 3.93 3.41 1wvoA5 VAL 9 H 0.07 0.59 0.13 -0.55 8.24 8.48 1wvoA5 VAL 9 HA 0.02 0.11 0.74 -0.75 4.13 4.24 1wvoA5 VAL 9 HB 0.11 -0.02 0.06 -0.04 2.12 2.23 1wvoA5 VAL 9 HG13 -0.00 -0.01 -0.19 -0.04 0.97 0.73 1wvoA5 VAL 9 HG23 0.09 0.01 -0.27 -0.04 0.95 0.74 1wvoA5 VAL 10 H 0.00 0.69 0.40 -0.55 8.24 8.78 1wvoA5 VAL 10 HA 0.01 0.10 0.99 -0.75 4.13 4.47 1wvoA5 VAL 10 HB 0.00 0.12 -0.19 -0.04 2.12 2.01 1wvoA5 VAL 10 HG13 0.01 -0.02 -0.27 -0.04 0.97 0.65 1wvoA5 VAL 10 HG23 0.00 -0.01 -0.08 -0.04 0.95 0.83 1wvoA5 ALA 11 H -0.00 0.71 0.19 -0.55 8.40 8.75 1wvoA5 ALA 11 HA -0.02 0.14 0.71 -0.75 4.34 4.42 1wvoA5 ALA 11 HB3 -0.01 0.04 0.14 -0.04 1.41 1.53 1wvoA5 LYS 12 H -0.02 0.56 0.19 -0.55 8.42 8.60 1wvoA5 LYS 12 HA -0.01 0.02 0.33 -0.75 4.32 3.90 1wvoA5 LYS 12 HB2 -0.02 -0.07 -0.41 -0.04 1.87 1.33 1wvoA5 LYS 12 HB3 -0.02 -0.01 -0.24 -0.04 1.79 1.48 1wvoA5 LYS 12 HG2 -0.01 -0.02 -0.09 -0.04 1.46 1.30 1wvoA5 LYS 12 HG3 -0.01 -0.04 -0.05 -0.04 1.46 1.32 1wvoA5 LYS 12 HD2 -0.02 0.07 -0.25 -0.04 1.69 1.45 1wvoA5 LYS 12 HD3 -0.02 0.20 -0.11 -0.04 1.68 1.72 1wvoA5 LYS 12 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1wvoA5 LYS 12 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.86 1wvoA5 VAL 13 H -0.01 0.32 -0.21 -0.55 8.24 7.79 1wvoA5 VAL 13 HA -0.01 0.06 0.48 -0.75 4.13 3.91 1wvoA5 VAL 13 HB -0.01 -0.00 0.08 -0.04 2.12 2.14 1wvoA5 VAL 13 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.82 1wvoA5 VAL 13 HG23 -0.01 0.01 -0.13 -0.04 0.95 0.77 1wvoA5 LYS 14 H -0.01 0.09 0.08 -0.55 8.42 8.03 1wvoA5 LYS 14 HA -0.01 0.14 0.21 -0.75 4.32 3.91 1wvoA5 LYS 14 HB2 -0.01 -0.11 0.13 -0.04 1.87 1.84 1wvoA5 LYS 14 HB3 -0.01 -0.00 0.11 -0.04 1.79 1.85 1wvoA5 LYS 14 HG2 -0.01 0.01 -0.25 -0.04 1.46 1.17 1wvoA5 LYS 14 HG3 -0.01 0.07 -0.03 -0.04 1.46 1.46 1wvoA5 LYS 14 HD2 -0.00 -0.05 0.00 -0.04 1.69 1.60 1wvoA5 LYS 14 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.60 1wvoA5 LYS 14 HE2 -0.00 -0.01 -0.11 -0.04 2.99 2.82 1wvoA5 LYS 14 HE3 -0.00 0.00 -0.12 -0.04 2.99 2.82 1wvoA5 ILE 15 H -0.01 0.61 0.20 -0.55 8.25 8.50 1wvoA5 ILE 15 HA -0.01 0.18 0.85 -0.75 4.18 4.44 1wvoA5 ILE 15 HB -0.02 -0.09 0.20 -0.04 1.89 1.95 1wvoA5 ILE 15 HG12 -0.02 0.02 -0.20 -0.04 1.49 1.25 1wvoA5 ILE 15 HG13 -0.02 0.18 -0.10 -0.04 1.21 1.24 1wvoA5 ILE 15 HG23 -0.02 0.02 -0.12 -0.04 0.93 0.76 1wvoA5 ILE 15 HD13 -0.02 0.01 0.02 -0.04 0.88 0.84 1wvoA5 PRO 16 HA -0.01 -0.07 0.48 -0.51 4.44 4.34 1wvoA5 PRO 16 HB2 -0.01 0.16 -0.07 -0.04 2.28 2.32 1wvoA5 PRO 16 HB3 -0.01 -0.02 0.05 -0.04 2.02 2.00 1wvoA5 PRO 16 HG2 -0.01 0.06 -0.04 -0.04 2.03 2.00 1wvoA5 PRO 16 HG3 -0.01 0.03 0.00 -0.04 2.03 2.02 1wvoA5 PRO 16 HD2 -0.01 0.10 0.17 -0.04 3.68 3.90 1wvoA5 PRO 16 HD3 -0.01 0.19 -0.05 -0.04 3.65 3.74 1wvoA5 GLU 17 H -0.01 0.00 0.03 -0.55 8.60 8.08 1wvoA5 GLU 17 HA -0.01 0.06 0.12 -0.75 4.29 3.71 1wvoA5 GLU 17 HB2 -0.01 -0.20 -0.26 -0.04 2.09 1.58 1wvoA5 GLU 17 HB3 -0.00 -0.00 -0.05 -0.04 1.99 1.89 1wvoA5 GLU 17 HG2 -0.01 -0.01 -0.32 -0.04 2.34 1.96 1wvoA5 GLU 17 HG3 -0.00 0.11 -0.26 -0.04 2.34 2.14 1wvoA5 GLY 18 H -0.01 0.18 0.08 -0.55 8.43 8.14 1wvoA5 GLY 18 HA2 -0.01 0.03 0.30 -0.51 4.01 3.83 1wvoA5 GLY 18 HA3 -0.01 0.09 0.56 -0.51 4.01 4.14 1wvoA5 THR 19 H -0.01 0.06 0.05 -0.55 8.28 7.83 1wvoA5 THR 19 HA -0.01 0.13 0.79 -0.75 4.39 4.55 1wvoA5 THR 19 HB -0.01 0.03 -0.05 -0.04 4.32 4.24 1wvoA5 THR 19 HG23 -0.01 0.03 0.03 -0.04 1.22 1.22 1wvoA5 ILE 20 H -0.01 0.14 0.13 -0.55 8.25 7.96 1wvoA5 ILE 20 HA -0.02 0.28 0.81 -0.75 4.18 4.50 1wvoA5 ILE 20 HB -0.01 -0.07 0.02 -0.04 1.89 1.79 1wvoA5 ILE 20 HG12 -0.01 -0.06 -0.09 -0.04 1.49 1.29 1wvoA5 ILE 20 HG13 -0.01 0.01 -0.06 -0.04 1.21 1.11 1wvoA5 ILE 20 HG23 -0.01 0.06 -0.21 -0.04 0.93 0.72 1wvoA5 ILE 20 HD13 -0.01 0.04 -0.26 -0.04 0.88 0.61 1wvoA5 LEU 21 H -0.03 0.77 0.26 -0.55 8.37 8.82 1wvoA5 LEU 21 HA -0.04 0.04 0.58 -0.75 4.35 4.18 1wvoA5 LEU 21 HB2 -0.06 0.17 0.18 -0.04 1.64 1.89 1wvoA5 LEU 21 HB3 -0.06 -0.06 -0.18 -0.04 1.64 1.30 1wvoA5 LEU 21 HG -0.05 0.06 -0.05 -0.04 1.64 1.55 1wvoA5 LEU 21 HD13 -0.10 0.01 -0.12 -0.04 0.93 0.68 1wvoA5 LEU 21 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.73 1wvoA5 THR 22 H -0.04 0.21 0.19 -0.55 8.28 8.10 1wvoA5 THR 22 HA -0.04 0.18 0.83 -0.75 4.39 4.61 1wvoA5 THR 22 HB -0.03 -0.06 0.10 -0.04 4.32 4.29 1wvoA5 THR 22 HG23 -0.02 0.09 -0.21 -0.04 1.22 1.04 1wvoA5 MET 23 H -0.06 0.22 0.14 -0.55 8.47 8.23 1wvoA5 MET 23 HA -0.10 0.12 0.39 -0.75 4.52 4.17 1wvoA5 MET 23 HB2 -0.07 -0.02 0.10 -0.04 2.15 2.13 1wvoA5 MET 23 HB3 -0.09 0.07 0.04 -0.04 2.03 2.01 1wvoA5 MET 23 HG2 -0.16 -0.02 0.03 -0.04 2.63 2.45 1wvoA5 MET 23 HG3 -0.16 0.03 0.02 -0.04 2.56 2.41 1wvoA5 MET 23 HE3 -1.01 0.00 -0.08 -0.04 2.10 0.97 1wvoA5 ASP 24 H -0.04 -0.03 -0.38 -0.55 8.40 7.41 1wvoA5 ASP 24 HA -0.03 0.15 0.48 -0.75 4.63 4.48 1wvoA5 ASP 24 HB2 -0.02 -0.03 0.05 -0.04 2.71 2.67 1wvoA5 ASP 24 HB3 -0.02 0.00 -0.03 -0.04 2.70 2.61 1wvoA5 MET 25 H -0.03 0.27 -0.26 -0.55 8.47 7.90 1wvoA5 MET 25 HA -0.02 0.19 0.72 -0.75 4.52 4.66 1wvoA5 MET 25 HB2 -0.03 -0.05 0.10 -0.04 2.15 2.13 1wvoA5 MET 25 HB3 -0.02 0.02 0.13 -0.04 2.03 2.12 1wvoA5 MET 25 HG2 -0.02 0.08 -0.15 -0.04 2.63 2.50 1wvoA5 MET 25 HG3 -0.02 -0.13 -0.17 -0.04 2.56 2.20 1wvoA5 MET 25 HE3 -0.02 -0.03 0.05 -0.04 2.10 2.05 1wvoA5 LEU 26 H -0.04 0.31 -0.28 -0.55 8.37 7.82 1wvoA5 LEU 26 HA -0.03 0.17 0.97 -0.75 4.35 4.70 1wvoA5 LEU 26 HB2 -0.06 0.01 -0.01 -0.04 1.64 1.54 1wvoA5 LEU 26 HB3 -0.04 -0.03 -0.07 -0.04 1.64 1.46 1wvoA5 LEU 26 HG -0.05 -0.04 -0.33 -0.04 1.64 1.18 1wvoA5 LEU 26 HD13 -0.07 -0.02 -0.24 -0.04 0.93 0.56 1wvoA5 LEU 26 HD23 -0.04 0.02 -0.11 -0.04 0.89 0.72 1wvoA5 THR 27 H -0.02 0.61 0.31 -0.55 8.28 8.63 1wvoA5 THR 27 HA -0.02 0.11 0.65 -0.75 4.39 4.38 1wvoA5 THR 27 HB -0.02 0.11 -0.14 -0.04 4.32 4.23 1wvoA5 THR 27 HG23 -0.01 -0.01 -0.15 -0.04 1.22 1.00 1wvoA5 VAL 28 H -0.01 0.20 0.11 -0.55 8.24 7.99 1wvoA5 VAL 28 HA 0.01 0.22 0.87 -0.75 4.13 4.46 1wvoA5 VAL 28 HB 0.00 0.04 0.11 -0.04 2.12 2.23 1wvoA5 VAL 28 HG13 0.01 -0.04 -0.20 -0.04 0.97 0.70 1wvoA5 VAL 28 HG23 0.00 0.01 -0.06 -0.04 0.95 0.86 1wvoA5 LYS 29 H 0.01 0.65 0.33 -0.55 8.42 8.85 1wvoA5 LYS 29 HA 0.00 0.10 0.28 -0.75 4.32 3.95 1wvoA5 LYS 29 HB2 0.00 0.07 0.09 -0.04 1.87 2.00 1wvoA5 LYS 29 HB3 0.01 -0.17 0.10 -0.04 1.79 1.68 1wvoA5 LYS 29 HG2 0.00 0.01 -0.08 -0.04 1.46 1.35 1wvoA5 LYS 29 HG3 0.00 0.03 0.03 -0.04 1.46 1.48 1wvoA5 LYS 29 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 1wvoA5 LYS 29 HD3 0.00 0.05 -0.03 -0.04 1.68 1.66 1wvoA5 LYS 29 HE2 0.00 -0.05 0.01 -0.04 2.99 2.92 1wvoA5 LYS 29 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 1wvoA5 VAL 30 H 0.00 -0.06 -0.24 -0.55 8.24 7.40 1wvoA5 VAL 30 HA 0.00 -0.03 0.19 -0.75 4.13 3.54 1wvoA5 VAL 30 HB 0.00 0.14 -0.00 -0.04 2.12 2.22 1wvoA5 VAL 30 HG13 0.00 -0.02 0.01 -0.04 0.97 0.92 1wvoA5 VAL 30 HG23 0.00 0.03 -0.15 -0.04 0.95 0.79 1wvoA5 GLY 31 H 0.00 -0.11 0.13 -0.55 8.43 7.91 1wvoA5 GLY 31 HA2 0.00 0.13 0.66 -0.51 4.01 4.29 1wvoA5 GLY 31 HA3 0.00 -0.01 0.29 -0.51 4.01 3.78 1wvoA5 GLU 32 H 0.00 0.13 0.12 -0.55 8.60 8.31 1wvoA5 GLU 32 HA -0.00 0.26 0.79 -0.75 4.29 4.59 1wvoA5 GLU 32 HB2 -0.00 0.01 0.02 -0.04 2.09 2.08 1wvoA5 GLU 32 HB3 0.00 0.07 -0.15 -0.04 1.99 1.88 1wvoA5 GLU 32 HG2 0.00 -0.04 0.04 -0.04 2.34 2.31 1wvoA5 GLU 32 HG3 0.00 -0.09 -0.13 -0.04 2.34 2.08 1wvoA5 PRO 33 HA -0.01 0.28 0.30 -0.51 4.44 4.50 1wvoA5 PRO 33 HB2 -0.02 0.03 0.11 -0.04 2.28 2.37 1wvoA5 PRO 33 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.05 1wvoA5 PRO 33 HG2 -0.01 0.04 -0.06 -0.04 2.03 1.95 1wvoA5 PRO 33 HG3 -0.01 0.04 0.04 -0.04 2.03 2.06 1wvoA5 PRO 33 HD2 -0.00 0.11 0.15 -0.04 3.68 3.89 1wvoA5 PRO 33 HD3 -0.01 0.14 0.11 -0.04 3.65 3.86 1wvoA5 LYS 34 H -0.00 0.01 -0.69 -0.55 8.42 7.18 1wvoA5 LYS 34 HA -0.00 0.03 0.61 -0.75 4.32 4.21 1wvoA5 LYS 34 HB2 0.00 -0.01 0.03 -0.04 1.87 1.85 1wvoA5 LYS 34 HB3 0.00 -0.01 0.05 -0.04 1.79 1.79 1wvoA5 LYS 34 HG2 0.01 0.02 -0.30 -0.04 1.46 1.14 1wvoA5 LYS 34 HG3 0.01 -0.02 -0.03 -0.04 1.46 1.38 1wvoA5 LYS 34 HD2 0.00 0.00 -0.03 -0.04 1.69 1.62 1wvoA5 LYS 34 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 1wvoA5 LYS 34 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1wvoA5 LYS 34 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.93 1wvoA5 GLY 35 H 0.01 0.12 0.19 -0.55 8.43 8.21 1wvoA5 GLY 35 HA2 0.05 -0.04 0.33 -0.51 4.01 3.84 1wvoA5 GLY 35 HA3 0.04 0.17 0.75 -0.51 4.01 4.46 1wvoA5 TYR 36 H 0.16 0.66 0.32 -0.55 8.29 8.87 1wvoA5 TYR 36 HA -0.01 0.02 0.40 -0.75 4.56 4.21 1wvoA5 TYR 36 HB2 -0.01 -0.03 -0.07 -0.04 3.06 2.91 1wvoA5 TYR 36 HB3 -0.01 -0.03 -0.01 -0.04 2.98 2.89 1wvoA5 TYR 36 HD2 -0.01 -0.06 -0.14 -0.04 7.15 6.90 1wvoA5 TYR 36 HE2 -0.02 -0.01 -0.15 -0.04 6.85 6.63 1wvoA5 PRO 37 HA -0.05 0.29 0.49 -0.51 4.44 4.66 1wvoA5 PRO 37 HB2 -0.10 -0.18 0.08 -0.04 2.28 2.04 1wvoA5 PRO 37 HB3 -0.13 0.15 0.19 -0.04 2.02 2.19 1wvoA5 PRO 37 HG2 -0.42 -0.13 0.11 -0.04 2.03 1.55 1wvoA5 PRO 37 HG3 -0.31 0.09 0.12 -0.04 2.03 1.89 1wvoA5 PRO 37 HD2 -1.55 0.04 0.22 -0.04 3.68 2.35 1wvoA5 PRO 37 HD3 -0.39 0.23 0.26 -0.04 3.65 3.71 1wvoA5 PRO 38 HA 0.06 0.12 0.30 -0.51 4.44 4.41 1wvoA5 PRO 38 HB2 0.03 0.06 -0.02 -0.04 2.28 2.31 1wvoA5 PRO 38 HB3 0.02 0.01 -0.10 -0.04 2.02 1.91 1wvoA5 PRO 38 HG2 0.02 0.05 -0.09 -0.04 2.03 1.96 1wvoA5 PRO 38 HG3 0.01 -0.00 -0.15 -0.04 2.03 1.85 1wvoA5 PRO 38 HD2 -0.01 0.09 0.18 -0.04 3.68 3.90 1wvoA5 PRO 38 HD3 0.00 0.32 0.02 -0.04 3.65 3.95 1wvoA5 GLU 39 H 0.02 0.09 -0.34 -0.55 8.60 7.81 1wvoA5 GLU 39 HA 0.09 0.20 0.66 -0.75 4.29 4.49 1wvoA5 GLU 39 HB2 0.02 0.04 0.06 -0.04 2.09 2.17 1wvoA5 GLU 39 HB3 0.00 -0.05 0.09 -0.04 1.99 2.00 1wvoA5 GLU 39 HG2 0.01 0.03 -0.01 -0.04 2.34 2.33 1wvoA5 GLU 39 HG3 0.03 0.00 -0.18 -0.04 2.34 2.16 1wvoA5 ASP 40 H 0.04 0.11 -0.10 -0.55 8.40 7.90 1wvoA5 ASP 40 HA 0.14 0.13 0.39 -0.75 4.63 4.54 1wvoA5 ASP 40 HB2 -0.01 0.06 0.05 -0.04 2.71 2.78 1wvoA5 ASP 40 HB3 0.26 0.01 0.10 -0.04 2.70 3.03 1wvoA5 ILE 41 H 0.17 0.14 -1.04 -0.55 8.25 6.96 1wvoA5 ILE 41 HA 0.10 0.05 0.21 -0.75 4.18 3.79 1wvoA5 ILE 41 HB 0.05 0.01 -0.03 -0.04 1.89 1.88 1wvoA5 ILE 41 HG12 -0.19 -0.03 -0.27 -0.04 1.49 0.97 1wvoA5 ILE 41 HG13 -0.05 -0.03 -0.09 -0.04 1.21 1.01 1wvoA5 ILE 41 HG23 -0.06 0.04 -0.08 -0.04 0.93 0.79 1wvoA5 ILE 41 HD13 -0.12 0.01 -0.11 -0.04 0.88 0.63 1wvoA5 PHE 42 H 0.37 0.22 -0.30 -0.55 8.34 8.08 1wvoA5 PHE 42 HA 0.01 0.03 0.33 -0.75 4.62 4.24 1wvoA5 PHE 42 HB2 0.02 0.01 -0.00 -0.04 3.15 3.14 1wvoA5 PHE 42 HB3 0.01 0.04 -0.01 -0.04 3.06 3.06 1wvoA5 PHE 42 HD2 0.01 0.05 0.02 -0.04 7.28 7.32 1wvoA5 PHE 42 HE2 0.01 0.02 0.01 -0.04 7.38 7.37 1wvoA5 PHE 42 HZ 0.01 0.00 -0.00 -0.04 7.32 7.29 1wvoA5 ASN 43 H 0.17 0.38 -0.41 -0.55 8.53 8.13 1wvoA5 ASN 43 HA 0.07 0.10 0.51 -0.75 4.76 4.68 1wvoA5 ASN 43 HB2 0.12 0.09 0.05 -0.04 2.88 3.10 1wvoA5 ASN 43 HB3 0.05 -0.03 -0.00 -0.04 2.79 2.77 1wvoA5 ASN 43 HD21 0.06 -0.03 -0.04 -0.04 7.03 6.98 1wvoA5 ASN 43 HD22 0.07 0.07 -0.05 -0.04 7.74 7.79 1wvoA5 LEU 44 H -0.02 0.24 -0.20 -0.55 8.37 7.84 1wvoA5 LEU 44 HA -0.19 0.02 0.39 -0.75 4.35 3.82 1wvoA5 LEU 44 HB2 -0.13 0.15 0.01 -0.04 1.64 1.63 1wvoA5 LEU 44 HB3 -0.18 -0.06 -0.17 -0.04 1.64 1.19 1wvoA5 LEU 44 HG -0.68 0.01 -0.12 -0.04 1.64 0.81 1wvoA5 LEU 44 HD13 -0.18 -0.02 -0.15 -0.04 0.93 0.54 1wvoA5 LEU 44 HD23 -0.74 -0.01 -0.16 -0.04 0.89 -0.06 1wvoA5 VAL 45 H -0.05 0.29 -0.31 -0.55 8.24 7.62 1wvoA5 VAL 45 HA -0.06 -0.00 0.30 -0.75 4.13 3.61 1wvoA5 VAL 45 HB -0.05 0.14 0.07 -0.04 2.12 2.24 1wvoA5 VAL 45 HG13 -0.04 -0.02 -0.03 -0.04 0.97 0.84 1wvoA5 VAL 45 HG23 -0.13 -0.01 -0.23 -0.04 0.95 0.54 1wvoA5 GLY 46 H -0.03 0.65 0.29 -0.55 8.43 8.80 1wvoA5 GLY 46 HA2 -0.01 -0.06 0.35 -0.51 4.01 3.78 1wvoA5 GLY 46 HA3 -0.00 0.12 0.60 -0.51 4.01 4.22 1wvoA5 LYS 47 H -0.04 0.48 -0.24 -0.55 8.42 8.07 1wvoA5 LYS 47 HA -0.02 0.10 0.61 -0.75 4.32 4.26 1wvoA5 LYS 47 HB2 -0.07 0.03 0.02 -0.04 1.87 1.81 1wvoA5 LYS 47 HB3 -0.04 -0.06 -0.05 -0.04 1.79 1.59 1wvoA5 LYS 47 HG2 -0.02 -0.04 -0.07 -0.04 1.46 1.29 1wvoA5 LYS 47 HG3 -0.05 0.27 -0.05 -0.04 1.46 1.59 1wvoA5 LYS 47 HD2 -0.15 -0.09 -0.06 -0.04 1.69 1.34 1wvoA5 LYS 47 HD3 -0.06 -0.06 -0.16 -0.04 1.68 1.35 1wvoA5 LYS 47 HE2 -0.13 -0.10 -0.41 -0.04 2.99 2.30 1wvoA5 LYS 47 HE3 -0.08 -0.10 -0.14 -0.04 2.99 2.64 1wvoA5 LYS 48 H -0.02 0.17 0.20 -0.55 8.42 8.22 1wvoA5 LYS 48 HA -0.02 0.24 0.83 -0.75 4.32 4.61 1wvoA5 LYS 48 HB2 -0.01 0.00 0.07 -0.04 1.87 1.90 1wvoA5 LYS 48 HB3 -0.01 -0.04 0.20 -0.04 1.79 1.90 1wvoA5 LYS 48 HG2 -0.01 0.24 0.01 -0.04 1.46 1.67 1wvoA5 LYS 48 HG3 -0.01 0.00 -0.08 -0.04 1.46 1.33 1wvoA5 LYS 48 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 1wvoA5 LYS 48 HD3 -0.01 -0.06 0.00 -0.04 1.68 1.58 1wvoA5 LYS 48 HE2 -0.01 0.01 -0.08 -0.04 2.99 2.87 1wvoA5 LYS 48 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.95 1wvoA5 VAL 49 H -0.02 0.44 0.30 -0.55 8.24 8.41 1wvoA5 VAL 49 HA -0.03 0.27 0.77 -0.75 4.13 4.39 1wvoA5 VAL 49 HB -0.02 -0.03 0.23 -0.04 2.12 2.27 1wvoA5 VAL 49 HG13 -0.03 0.02 0.07 -0.04 0.97 0.99 1wvoA5 VAL 49 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.86 1wvoA5 LEU 50 H -0.01 0.31 0.12 -0.55 8.37 8.24 1wvoA5 LEU 50 HA -0.01 0.17 0.76 -0.75 4.35 4.52 1wvoA5 LEU 50 HB2 -0.00 -0.00 -0.09 -0.04 1.64 1.51 1wvoA5 LEU 50 HB3 -0.00 -0.01 0.02 -0.04 1.64 1.61 1wvoA5 LEU 50 HG -0.01 -0.06 -0.57 -0.04 1.64 0.96 1wvoA5 LEU 50 HD13 0.00 0.02 -0.29 -0.04 0.93 0.63 1wvoA5 LEU 50 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 1wvoA5 VAL 51 H -0.01 0.20 0.13 -0.55 8.24 8.02 1wvoA5 VAL 51 HA -0.00 0.10 0.51 -0.75 4.13 3.98 1wvoA5 VAL 51 HB -0.00 0.03 0.03 -0.04 2.12 2.14 1wvoA5 VAL 51 HG13 -0.00 0.02 -0.06 -0.04 0.97 0.90 1wvoA5 VAL 51 HG23 -0.00 -0.01 -0.14 -0.04 0.95 0.76 1wvoA5 THR 52 H -0.00 0.16 0.13 -0.55 8.28 8.02 1wvoA5 THR 52 HA -0.01 0.20 0.78 -0.75 4.39 4.60 1wvoA5 THR 52 HB -0.00 0.02 0.18 -0.04 4.32 4.48 1wvoA5 THR 52 HG23 -0.00 0.03 -0.20 -0.04 1.22 1.00 1wvoA5 VAL 53 H -0.01 0.73 0.36 -0.55 8.24 8.76 1wvoA5 VAL 53 HA -0.01 0.03 0.65 -0.75 4.13 4.05 1wvoA5 VAL 53 HB -0.01 -0.00 0.24 -0.04 2.12 2.30 1wvoA5 VAL 53 HG13 -0.01 0.05 -0.05 -0.04 0.97 0.92 1wvoA5 VAL 53 HG23 -0.01 0.04 0.06 -0.04 0.95 1.00 1wvoA5 GLU 54 H -0.00 0.10 0.13 -0.55 8.60 8.28 1wvoA5 GLU 54 HA -0.00 0.05 0.53 -0.75 4.29 4.11 1wvoA5 GLU 54 HB2 -0.00 -0.01 0.06 -0.04 2.09 2.10 1wvoA5 GLU 54 HB3 -0.00 0.05 0.10 -0.04 1.99 2.10 1wvoA5 GLU 54 HG2 -0.00 -0.00 0.01 -0.04 2.34 2.30 1wvoA5 GLU 54 HG3 -0.00 0.02 -0.01 -0.04 2.34 2.32 1wvoA5 GLU 55 H -0.00 0.09 0.08 -0.55 8.60 8.21 1wvoA5 GLU 55 HA -0.01 0.19 0.16 -0.75 4.29 3.88 1wvoA5 GLU 55 HB2 -0.01 -0.15 0.01 -0.04 2.09 1.91 1wvoA5 GLU 55 HB3 -0.00 -0.01 0.02 -0.04 1.99 1.96 1wvoA5 GLU 55 HG2 -0.00 0.03 -0.24 -0.04 2.34 2.09 1wvoA5 GLU 55 HG3 -0.01 0.11 -0.36 -0.04 2.34 2.04 1wvoA5 ASP 56 H -0.01 0.70 0.15 -0.55 8.40 8.69 1wvoA5 ASP 56 HA -0.00 0.06 0.25 -0.75 4.63 4.18 1wvoA5 ASP 56 HB2 -0.00 0.05 -0.25 -0.04 2.71 2.47 1wvoA5 ASP 56 HB3 -0.00 -0.04 0.12 -0.04 2.70 2.74 1wvoA5 ASP 57 H -0.00 0.21 -0.70 -0.55 8.40 7.36 1wvoA5 ASP 57 HA 0.00 0.09 0.51 -0.75 4.63 4.48 1wvoA5 ASP 57 HB2 -0.00 0.01 -0.08 -0.04 2.71 2.60 1wvoA5 ASP 57 HB3 -0.00 -0.00 -0.05 -0.04 2.70 2.60 1wvoA5 THR 58 H 0.01 0.12 0.13 -0.55 8.28 7.98 1wvoA5 THR 58 HA 0.01 0.15 0.80 -0.75 4.39 4.60 1wvoA5 THR 58 HB 0.01 -0.07 0.12 -0.04 4.32 4.34 1wvoA5 THR 58 HG23 0.03 0.03 -0.06 -0.04 1.22 1.17 1wvoA5 ILE 59 H 0.02 0.54 0.36 -0.55 8.25 8.62 1wvoA5 ILE 59 HA -0.00 0.06 0.63 -0.75 4.18 4.12 1wvoA5 ILE 59 HB 0.01 0.06 0.04 -0.04 1.89 1.96 1wvoA5 ILE 59 HG12 -0.01 -0.03 -0.12 -0.04 1.49 1.30 1wvoA5 ILE 59 HG13 -0.03 -0.00 -0.19 -0.04 1.21 0.95 1wvoA5 ILE 59 HG23 -0.09 -0.01 -0.16 -0.04 0.93 0.62 1wvoA5 ILE 59 HD13 -0.03 0.01 -0.05 -0.04 0.88 0.78 1wvoA5 MET 60 H 0.01 0.24 0.22 -0.55 8.47 8.40 1wvoA5 MET 60 HA 0.14 0.11 0.86 -0.75 4.52 4.87 1wvoA5 MET 60 HB2 0.03 0.12 0.00 -0.04 2.15 2.27 1wvoA5 MET 60 HB3 0.05 -0.16 0.01 -0.04 2.03 1.88 1wvoA5 MET 60 HG2 0.05 0.09 -0.14 -0.04 2.63 2.59 1wvoA5 MET 60 HG3 0.03 0.05 -0.02 -0.04 2.56 2.58 1wvoA5 MET 60 HE3 0.02 0.03 0.02 -0.04 2.10 2.13 1wvoA5 GLU 61 H 0.18 0.19 0.15 -0.55 8.60 8.57 1wvoA5 GLU 61 HA 0.03 0.14 0.37 -0.75 4.29 4.07 1wvoA5 GLU 61 HB2 0.13 0.09 0.10 -0.04 2.09 2.37 1wvoA5 GLU 61 HB3 0.31 0.01 0.13 -0.04 1.99 2.40 1wvoA5 GLU 61 HG2 0.09 -0.13 0.13 -0.04 2.34 2.38 1wvoA5 GLU 61 HG3 0.07 0.07 -0.08 -0.04 2.34 2.35 1wvoA5 GLU 62 H 0.04 0.00 -0.26 -0.55 8.60 7.84 1wvoA5 GLU 62 HA 0.03 0.26 0.76 -0.75 4.29 4.58 1wvoA5 GLU 62 HB2 0.02 0.05 0.14 -0.04 2.09 2.25 1wvoA5 GLU 62 HB3 0.03 -0.02 0.05 -0.04 1.99 2.01 1wvoA5 GLU 62 HG2 0.03 -0.09 -0.02 -0.04 2.34 2.21 1wvoA5 GLU 62 HG3 0.02 0.05 -0.22 -0.04 2.34 2.14 1wvoA5 LEU 63 H 0.00 0.35 -0.36 -0.55 8.37 7.81 1wvoA5 LEU 63 HA -0.00 0.12 0.67 -0.75 4.35 4.38 1wvoA5 LEU 63 HB2 -0.02 0.01 0.16 -0.04 1.64 1.75 1wvoA5 LEU 63 HB3 -0.01 -0.03 0.21 -0.04 1.64 1.77 1wvoA5 LEU 63 HG 0.01 -0.13 -0.02 -0.04 1.64 1.46 1wvoA5 LEU 63 HD13 0.00 -0.02 0.09 -0.04 0.93 0.96 1wvoA5 LEU 63 HD23 0.00 0.03 -0.12 -0.04 0.89 0.77 1wvoA5 VAL 64 H -0.01 0.30 -0.45 -0.55 8.24 7.53 1wvoA5 VAL 64 HA -0.03 0.18 0.73 -0.75 4.13 4.25 1wvoA5 VAL 64 HB -0.06 0.03 -0.11 -0.04 2.12 1.94 1wvoA5 VAL 64 HG13 -0.09 -0.01 -0.24 -0.04 0.97 0.59 1wvoA5 VAL 64 HG23 -0.11 0.02 -0.04 -0.04 0.95 0.79 1wvoA5 ASP 65 H -0.01 0.76 0.14 -0.55 8.40 8.74 1wvoA5 ASP 65 HA 0.01 0.08 0.43 -0.75 4.63 4.39 1wvoA5 ASP 65 HB2 -0.00 0.04 0.04 -0.04 2.71 2.75 1wvoA5 ASP 65 HB3 -0.00 -0.06 0.26 -0.04 2.70 2.86 1wvoA5 ASN 66 H 0.03 0.66 0.15 -0.55 8.53 8.82 1wvoA5 ASN 66 HA 0.07 0.07 0.66 -0.75 4.76 4.81 1wvoA5 ASN 66 HB2 0.02 0.06 -0.21 -0.04 2.88 2.71 1wvoA5 ASN 66 HB3 0.01 0.00 -0.08 -0.04 2.79 2.68 1wvoA5 ASN 66 HD21 -0.07 -0.04 -0.10 -0.04 7.03 6.78 1wvoA5 ASN 66 HD22 -0.01 -0.02 -0.26 -0.04 7.74 7.41 1wvoA5 HIS 67 H 0.16 0.15 0.09 -0.55 8.41 8.27 1wvoA5 HIS 67 HA 0.01 -0.00 0.41 -0.75 4.63 4.29 1wvoA5 HIS 67 HB2 0.03 0.10 -0.02 -0.04 3.26 3.33 1wvoA5 HIS 67 HB3 0.02 -0.01 0.07 -0.04 3.20 3.23 1wvoA5 HIS 67 HD2 0.03 -0.01 0.01 -0.04 6.97 6.95 1wvoA5 HIS 67 HE1 0.02 0.01 0.01 -0.04 7.75 7.75 1wvoA5 GLY 68 H 0.11 0.61 0.27 -0.55 8.43 8.88 1wvoA5 GLY 68 HA2 0.03 0.03 0.60 -0.51 4.01 4.17 1wvoA5 GLY 68 HA3 0.04 0.05 0.35 -0.51 4.01 3.94 1wvoA5 LYS 69 H 0.02 -0.07 0.17 -0.55 8.42 7.98 1wvoA5 LYS 69 HA 0.01 0.04 0.20 -0.75 4.32 3.82 1wvoA5 LYS 69 HB2 0.00 -0.05 0.13 -0.04 1.87 1.92 1wvoA5 LYS 69 HB3 0.01 0.17 0.26 -0.04 1.79 2.19 1wvoA5 LYS 69 HG2 -0.00 -0.05 -0.41 -0.04 1.46 0.96 1wvoA5 LYS 69 HG3 -0.00 -0.03 -0.12 -0.04 1.46 1.27 1wvoA5 LYS 69 HD2 -0.00 0.11 -0.63 -0.04 1.69 1.12 1wvoA5 LYS 69 HD3 -0.01 -0.06 -0.18 -0.04 1.68 1.39 1wvoA5 LYS 69 HE2 0.00 -0.05 -0.10 -0.04 2.99 2.80 1wvoA5 LYS 69 HE3 0.01 0.21 -0.21 -0.04 2.99 2.96 1wvoA5 LYS 70 H 0.01 -0.06 0.16 -0.55 8.42 7.97 1wvoA5 LYS 70 HA 0.00 0.12 0.73 -0.75 4.32 4.41 1wvoA5 LYS 70 HB2 0.00 0.02 0.23 -0.04 1.87 2.09 1wvoA5 LYS 70 HB3 0.00 0.02 0.11 -0.04 1.79 1.88 1wvoA5 LYS 70 HG2 -0.00 0.04 0.01 -0.04 1.46 1.46 1wvoA5 LYS 70 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.44 1wvoA5 LYS 70 HD2 -0.00 0.02 0.06 -0.04 1.69 1.73 1wvoA5 LYS 70 HD3 -0.00 0.01 0.04 -0.04 1.68 1.68 1wvoA5 LYS 70 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.93 1wvoA5 LYS 70 HE3 -0.01 0.05 0.02 -0.04 2.99 3.00 1wvoA5 ILE 71 H 0.00 0.27 0.13 -0.55 8.25 8.10 1wvoA5 ILE 71 HA 0.00 0.11 0.39 -0.75 4.18 3.93 1wvoA5 ILE 71 HB 0.00 0.00 0.14 -0.04 1.89 2.00 1wvoA5 ILE 71 HG12 0.00 -0.00 0.03 -0.04 1.49 1.48 1wvoA5 ILE 71 HG13 0.00 -0.00 -0.21 -0.04 1.21 0.96 1wvoA5 ILE 71 HG23 0.00 0.04 -0.01 -0.04 0.93 0.93 1wvoA5 ILE 71 HD13 0.00 0.00 0.01 -0.04 0.88 0.85 1wvoA5 LYS 72 H 0.00 0.02 -0.84 -0.55 8.42 7.05 1wvoA5 LYS 72 HA 0.00 0.11 0.69 -0.75 4.32 4.37 1wvoA5 LYS 72 HB2 0.00 -0.02 0.00 -0.04 1.87 1.81 1wvoA5 LYS 72 HB3 0.00 -0.02 0.08 -0.04 1.79 1.82 1wvoA5 LYS 72 HG2 0.00 0.02 -0.30 -0.04 1.46 1.14 1wvoA5 LYS 72 HG3 0.00 0.03 -0.12 -0.04 1.46 1.33 1wvoA5 LYS 72 HD2 0.00 0.01 -0.08 -0.04 1.69 1.59 1wvoA5 LYS 72 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 1wvoA5 LYS 72 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1wvoA5 LYS 72 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.90 1wvoA5 SER 73 H 0.00 0.24 0.03 -0.55 8.46 8.18 1wvoA5 SER 73 HA 0.01 0.04 0.34 -0.75 4.49 4.12 1wvoA5 SER 73 HB2 0.00 -0.01 0.09 -0.04 3.95 3.99 1wvoA5 SER 73 HB3 0.00 0.02 0.08 -0.04 3.93 4.00 1wvoA5 SER 74 H 0.01 0.29 0.25 -0.55 8.46 8.46 1wvoA5 SER 74 HA 0.00 0.01 0.50 -0.75 4.49 4.25 1wvoA5 SER 74 HB2 0.00 0.04 -0.45 -0.04 3.95 3.50 1wvoA5 SER 74 HB3 0.00 -0.00 -0.11 -0.04 3.93 3.78 1wvoA5 GLY 75 H 0.00 0.09 0.10 -0.55 8.43 8.08 1wvoA5 GLY 75 HA2 0.01 0.08 0.47 -0.51 4.01 4.06 1wvoA5 GLY 75 HA3 0.00 0.01 0.33 -0.51 4.01 3.84 1wvoA5 PRO 76 HA 0.00 0.07 0.43 -0.51 4.44 4.44 1wvoA5 PRO 76 HB2 0.00 0.09 -0.04 -0.04 2.28 2.30 1wvoA5 PRO 76 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 1wvoA5 PRO 76 HG2 0.01 0.03 -0.09 -0.04 2.03 1.94 1wvoA5 PRO 76 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 1wvoA5 PRO 76 HD2 0.01 0.04 0.22 -0.04 3.68 3.90 1wvoA5 PRO 76 HD3 0.01 0.20 0.25 -0.04 3.65 4.06 1wvoA5 SER 77 H 0.00 0.10 0.11 -0.55 8.46 8.13 1wvoA5 SER 77 HA 0.00 0.03 0.41 -0.75 4.49 4.17 1wvoA5 SER 77 HB2 0.00 0.00 0.20 -0.04 3.95 4.11 1wvoA5 SER 77 HB3 0.00 0.00 0.06 -0.04 3.93 3.95 1wvoA5 SER 78 H 0.00 0.16 0.03 -0.55 8.46 8.11 1wvoA5 SER 78 HA 0.00 0.07 0.48 -0.75 4.49 4.29 1wvoA5 SER 78 HB2 0.00 0.09 0.01 -0.04 3.95 4.01 1wvoA5 SER 78 HB3 0.00 -0.04 0.10 -0.04 3.93 3.95 1wvoA5 GLY 79 H 0.00 0.30 -0.05 -0.55 8.43 8.14 1wvoA5 GLY 79 HA2 0.00 0.10 0.16 -0.51 4.01 3.76 1wvoA5 GLY 79 HA3 0.00 0.15 0.34 -0.51 4.01 3.99