============================================================================= 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 -1.364 -4.905 -0.575 -99.200 -91.000 PHE 42 1.000 -4.556 -4.842 10.119 -99.200 -91.000 HIS 67 0.900 13.186 -9.445 -1.841 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wvoA12 GLY 1 HA2 -0.00 -0.09 0.17 -0.51 4.01 3.58 1wvoA12 GLY 1 HA3 -0.00 -0.00 0.15 -0.51 4.01 3.65 1wvoA12 SER 2 H -0.00 -0.02 0.12 -0.55 8.46 8.01 1wvoA12 SER 2 HA -0.00 0.16 0.59 -0.75 4.49 4.49 1wvoA12 SER 2 HB2 -0.00 0.09 -0.15 -0.04 3.95 3.85 1wvoA12 SER 2 HB3 -0.00 -0.09 0.06 -0.04 3.93 3.85 1wvoA12 SER 3 H -0.00 -0.01 0.18 -0.55 8.46 8.08 1wvoA12 SER 3 HA -0.00 0.07 0.43 -0.75 4.49 4.24 1wvoA12 SER 3 HB2 -0.00 -0.00 0.13 -0.04 3.95 4.04 1wvoA12 SER 3 HB3 -0.00 -0.00 0.07 -0.04 3.93 3.95 1wvoA12 GLY 4 H -0.00 0.04 0.10 -0.55 8.43 8.02 1wvoA12 GLY 4 HA2 -0.00 -0.04 0.41 -0.51 4.01 3.87 1wvoA12 GLY 4 HA3 -0.00 0.16 0.73 -0.51 4.01 4.39 1wvoA12 SER 5 H -0.00 0.29 0.22 -0.55 8.46 8.43 1wvoA12 SER 5 HA -0.00 0.15 0.47 -0.75 4.49 4.36 1wvoA12 SER 5 HB2 -0.00 0.02 -0.02 -0.04 3.95 3.91 1wvoA12 SER 5 HB3 -0.01 -0.12 0.09 -0.04 3.93 3.86 1wvoA12 SER 6 H -0.01 0.20 0.11 -0.55 8.46 8.22 1wvoA12 SER 6 HA -0.00 0.17 0.74 -0.75 4.49 4.64 1wvoA12 SER 6 HB2 -0.00 0.06 0.02 -0.04 3.95 3.98 1wvoA12 SER 6 HB3 0.00 0.00 0.07 -0.04 3.93 3.96 1wvoA12 GLY 7 H -0.00 -0.04 -0.16 -0.55 8.43 7.68 1wvoA12 GLY 7 HA2 -0.00 -0.03 0.05 -0.51 4.01 3.52 1wvoA12 GLY 7 HA3 -0.00 0.16 0.44 -0.51 4.01 4.10 1wvoA12 SER 8 H 0.00 0.35 0.15 -0.55 8.46 8.42 1wvoA12 SER 8 HA 0.00 0.12 0.62 -0.75 4.49 4.48 1wvoA12 SER 8 HB2 0.02 -0.09 -0.26 -0.04 3.95 3.57 1wvoA12 SER 8 HB3 -0.00 0.02 -0.68 -0.04 3.93 3.24 1wvoA12 VAL 9 H 0.05 0.61 0.15 -0.55 8.24 8.51 1wvoA12 VAL 9 HA 0.01 0.21 0.78 -0.75 4.13 4.38 1wvoA12 VAL 9 HB 0.11 -0.09 0.06 -0.04 2.12 2.16 1wvoA12 VAL 9 HG13 -0.02 0.01 -0.06 -0.04 0.97 0.86 1wvoA12 VAL 9 HG23 0.07 0.01 -0.22 -0.04 0.95 0.77 1wvoA12 VAL 10 H -0.00 0.69 0.39 -0.55 8.24 8.76 1wvoA12 VAL 10 HA 0.00 0.04 0.85 -0.75 4.13 4.27 1wvoA12 VAL 10 HB -0.00 0.15 -0.31 -0.04 2.12 1.92 1wvoA12 VAL 10 HG13 0.00 0.02 -0.26 -0.04 0.97 0.70 1wvoA12 VAL 10 HG23 -0.01 -0.02 -0.32 -0.04 0.95 0.56 1wvoA12 ALA 11 H -0.01 0.71 0.16 -0.55 8.40 8.72 1wvoA12 ALA 11 HA -0.02 0.17 0.74 -0.75 4.34 4.47 1wvoA12 ALA 11 HB3 -0.01 0.03 0.16 -0.04 1.41 1.54 1wvoA12 LYS 12 H -0.02 0.63 0.09 -0.55 8.42 8.57 1wvoA12 LYS 12 HA -0.01 0.01 0.35 -0.75 4.32 3.92 1wvoA12 LYS 12 HB2 -0.02 -0.01 -0.37 -0.04 1.87 1.43 1wvoA12 LYS 12 HB3 -0.02 -0.06 -0.18 -0.04 1.79 1.49 1wvoA12 LYS 12 HG2 -0.01 0.08 -0.07 -0.04 1.46 1.42 1wvoA12 LYS 12 HG3 -0.01 -0.07 -0.03 -0.04 1.46 1.31 1wvoA12 LYS 12 HD2 -0.02 0.14 -0.12 -0.04 1.69 1.66 1wvoA12 LYS 12 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 1wvoA12 LYS 12 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.88 1wvoA12 LYS 12 HE3 -0.01 -0.04 -0.09 -0.04 2.99 2.81 1wvoA12 VAL 13 H -0.01 0.24 -0.15 -0.55 8.24 7.77 1wvoA12 VAL 13 HA -0.01 0.09 0.62 -0.75 4.13 4.09 1wvoA12 VAL 13 HB -0.01 -0.03 0.10 -0.04 2.12 2.14 1wvoA12 VAL 13 HG13 -0.01 0.02 -0.16 -0.04 0.97 0.78 1wvoA12 VAL 13 HG23 -0.01 0.02 -0.14 -0.04 0.95 0.78 1wvoA12 LYS 14 H -0.01 0.10 0.09 -0.55 8.42 8.05 1wvoA12 LYS 14 HA -0.01 0.13 0.22 -0.75 4.32 3.91 1wvoA12 LYS 14 HB2 -0.00 -0.13 0.11 -0.04 1.87 1.81 1wvoA12 LYS 14 HB3 -0.00 -0.00 0.13 -0.04 1.79 1.87 1wvoA12 LYS 14 HG2 -0.00 -0.01 -0.18 -0.04 1.46 1.23 1wvoA12 LYS 14 HG3 -0.00 0.26 -0.00 -0.04 1.46 1.67 1wvoA12 LYS 14 HD2 -0.00 -0.10 0.02 -0.04 1.69 1.56 1wvoA12 LYS 14 HD3 -0.00 -0.00 0.00 -0.04 1.68 1.64 1wvoA12 LYS 14 HE2 -0.00 0.02 -0.14 -0.04 2.99 2.83 1wvoA12 LYS 14 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1wvoA12 ILE 15 H -0.01 0.64 0.21 -0.55 8.25 8.55 1wvoA12 ILE 15 HA -0.01 0.18 0.86 -0.75 4.18 4.45 1wvoA12 ILE 15 HB -0.01 -0.06 0.18 -0.04 1.89 1.95 1wvoA12 ILE 15 HG12 -0.01 0.01 -0.18 -0.04 1.49 1.26 1wvoA12 ILE 15 HG13 -0.01 0.17 -0.33 -0.04 1.21 1.00 1wvoA12 ILE 15 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.75 1wvoA12 ILE 15 HD13 -0.02 0.01 0.02 -0.04 0.88 0.85 1wvoA12 PRO 16 HA -0.01 -0.06 0.50 -0.51 4.44 4.37 1wvoA12 PRO 16 HB2 -0.00 0.17 -0.08 -0.04 2.28 2.32 1wvoA12 PRO 16 HB3 -0.00 -0.02 0.06 -0.04 2.02 2.01 1wvoA12 PRO 16 HG2 -0.01 0.05 0.00 -0.04 2.03 2.04 1wvoA12 PRO 16 HG3 -0.00 0.02 0.03 -0.04 2.03 2.03 1wvoA12 PRO 16 HD2 -0.01 0.09 0.20 -0.04 3.68 3.92 1wvoA12 PRO 16 HD3 -0.01 0.16 0.03 -0.04 3.65 3.79 1wvoA12 GLU 17 H -0.00 -0.01 0.06 -0.55 8.60 8.09 1wvoA12 GLU 17 HA -0.01 0.13 0.01 -0.75 4.29 3.67 1wvoA12 GLU 17 HB2 -0.00 -0.21 -0.27 -0.04 2.09 1.57 1wvoA12 GLU 17 HB3 -0.00 -0.02 -0.02 -0.04 1.99 1.90 1wvoA12 GLU 17 HG2 -0.00 0.04 -0.28 -0.04 2.34 2.05 1wvoA12 GLU 17 HG3 -0.00 0.03 -0.44 -0.04 2.34 1.88 1wvoA12 GLY 18 H -0.01 0.52 0.17 -0.55 8.43 8.56 1wvoA12 GLY 18 HA2 -0.00 0.04 0.34 -0.51 4.01 3.87 1wvoA12 GLY 18 HA3 -0.00 0.01 0.41 -0.51 4.01 3.92 1wvoA12 THR 19 H -0.01 0.11 0.01 -0.55 8.28 7.84 1wvoA12 THR 19 HA -0.01 0.12 0.79 -0.75 4.39 4.54 1wvoA12 THR 19 HB -0.01 0.04 -0.02 -0.04 4.32 4.29 1wvoA12 THR 19 HG23 -0.01 -0.00 -0.04 -0.04 1.22 1.13 1wvoA12 ILE 20 H -0.01 0.14 0.12 -0.55 8.25 7.96 1wvoA12 ILE 20 HA -0.01 0.27 0.72 -0.75 4.18 4.40 1wvoA12 ILE 20 HB -0.01 -0.06 0.10 -0.04 1.89 1.88 1wvoA12 ILE 20 HG12 -0.01 -0.05 -0.02 -0.04 1.49 1.37 1wvoA12 ILE 20 HG13 -0.00 -0.00 -0.02 -0.04 1.21 1.14 1wvoA12 ILE 20 HG23 -0.01 0.06 -0.18 -0.04 0.93 0.76 1wvoA12 ILE 20 HD13 -0.01 0.02 -0.22 -0.04 0.88 0.64 1wvoA12 LEU 21 H -0.02 0.72 0.29 -0.55 8.37 8.81 1wvoA12 LEU 21 HA -0.03 0.01 0.36 -0.75 4.35 3.94 1wvoA12 LEU 21 HB2 -0.04 0.09 0.20 -0.04 1.64 1.85 1wvoA12 LEU 21 HB3 -0.05 -0.04 -0.15 -0.04 1.64 1.37 1wvoA12 LEU 21 HG -0.04 0.06 0.00 -0.04 1.64 1.62 1wvoA12 LEU 21 HD13 -0.08 0.00 -0.11 -0.04 0.93 0.70 1wvoA12 LEU 21 HD23 -0.04 -0.01 -0.06 -0.04 0.89 0.74 1wvoA12 THR 22 H -0.02 0.22 0.20 -0.55 8.28 8.13 1wvoA12 THR 22 HA -0.01 0.17 0.76 -0.75 4.39 4.56 1wvoA12 THR 22 HB -0.00 -0.08 0.13 -0.04 4.32 4.33 1wvoA12 THR 22 HG23 -0.01 0.10 -0.17 -0.04 1.22 1.10 1wvoA12 MET 23 H -0.01 0.21 0.15 -0.55 8.47 8.28 1wvoA12 MET 23 HA -0.05 0.13 0.42 -0.75 4.52 4.27 1wvoA12 MET 23 HB2 0.00 -0.03 0.15 -0.04 2.15 2.23 1wvoA12 MET 23 HB3 -0.02 0.08 0.02 -0.04 2.03 2.07 1wvoA12 MET 23 HG2 -0.00 -0.01 0.02 -0.04 2.63 2.60 1wvoA12 MET 23 HG3 0.03 0.03 0.02 -0.04 2.56 2.59 1wvoA12 MET 23 HE3 -0.43 0.00 -0.10 -0.04 2.10 1.53 1wvoA12 ASP 24 H -0.01 0.03 -0.17 -0.55 8.40 7.70 1wvoA12 ASP 24 HA -0.01 0.10 0.34 -0.75 4.63 4.31 1wvoA12 ASP 24 HB2 -0.00 -0.00 0.08 -0.04 2.71 2.75 1wvoA12 ASP 24 HB3 -0.01 -0.04 0.01 -0.04 2.70 2.61 1wvoA12 MET 25 H -0.02 0.17 -0.48 -0.55 8.47 7.59 1wvoA12 MET 25 HA -0.02 0.13 0.69 -0.75 4.52 4.57 1wvoA12 MET 25 HB2 -0.02 -0.03 0.07 -0.04 2.15 2.13 1wvoA12 MET 25 HB3 -0.02 0.00 0.11 -0.04 2.03 2.09 1wvoA12 MET 25 HG2 -0.01 0.06 -0.17 -0.04 2.63 2.46 1wvoA12 MET 25 HG3 -0.01 -0.11 -0.12 -0.04 2.56 2.28 1wvoA12 MET 25 HE3 -0.01 -0.01 -0.04 -0.04 2.10 2.00 1wvoA12 LEU 26 H -0.03 0.49 -0.18 -0.55 8.37 8.11 1wvoA12 LEU 26 HA -0.03 0.18 1.05 -0.75 4.35 4.79 1wvoA12 LEU 26 HB2 -0.06 -0.01 0.08 -0.04 1.64 1.60 1wvoA12 LEU 26 HB3 -0.06 0.00 -0.01 -0.04 1.64 1.53 1wvoA12 LEU 26 HG -0.05 -0.05 -0.31 -0.04 1.64 1.20 1wvoA12 LEU 26 HD13 -0.08 -0.02 -0.24 -0.04 0.93 0.54 1wvoA12 LEU 26 HD23 -0.05 0.02 -0.08 -0.04 0.89 0.74 1wvoA12 THR 27 H -0.03 0.61 0.37 -0.55 8.28 8.68 1wvoA12 THR 27 HA -0.04 0.12 0.58 -0.75 4.39 4.29 1wvoA12 THR 27 HB -0.02 0.11 -0.26 -0.04 4.32 4.11 1wvoA12 THR 27 HG23 -0.01 0.02 -0.29 -0.04 1.22 0.89 1wvoA12 VAL 28 H -0.02 0.25 0.10 -0.55 8.24 8.01 1wvoA12 VAL 28 HA -0.01 0.27 0.85 -0.75 4.13 4.49 1wvoA12 VAL 28 HB -0.01 -0.02 -0.20 -0.04 2.12 1.85 1wvoA12 VAL 28 HG13 -0.02 -0.02 -0.03 -0.04 0.97 0.86 1wvoA12 VAL 28 HG23 -0.00 -0.01 -0.31 -0.04 0.95 0.58 1wvoA12 LYS 29 H -0.00 0.55 0.15 -0.55 8.42 8.56 1wvoA12 LYS 29 HA -0.00 0.06 0.81 -0.75 4.32 4.44 1wvoA12 LYS 29 HB2 -0.00 0.04 0.13 -0.04 1.87 2.00 1wvoA12 LYS 29 HB3 -0.00 0.05 0.01 -0.04 1.79 1.81 1wvoA12 LYS 29 HG2 -0.00 0.01 0.01 -0.04 1.46 1.43 1wvoA12 LYS 29 HG3 -0.00 -0.07 -0.15 -0.04 1.46 1.20 1wvoA12 LYS 29 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.60 1wvoA12 LYS 29 HD3 -0.00 0.07 -0.02 -0.04 1.68 1.68 1wvoA12 LYS 29 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1wvoA12 LYS 29 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 1wvoA12 VAL 30 H -0.00 0.16 0.11 -0.55 8.24 7.96 1wvoA12 VAL 30 HA -0.00 0.04 0.23 -0.75 4.13 3.65 1wvoA12 VAL 30 HB -0.00 -0.01 0.07 -0.04 2.12 2.14 1wvoA12 VAL 30 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.82 1wvoA12 VAL 30 HG23 -0.00 0.04 0.01 -0.04 0.95 0.96 1wvoA12 GLY 31 H -0.00 0.06 -0.09 -0.55 8.43 7.85 1wvoA12 GLY 31 HA2 -0.00 0.02 0.28 -0.51 4.01 3.80 1wvoA12 GLY 31 HA3 -0.00 0.13 0.55 -0.51 4.01 4.18 1wvoA12 GLU 32 H -0.00 0.30 0.11 -0.55 8.60 8.47 1wvoA12 GLU 32 HA -0.00 0.22 0.94 -0.75 4.29 4.70 1wvoA12 GLU 32 HB2 -0.00 -0.04 0.08 -0.04 2.09 2.08 1wvoA12 GLU 32 HB3 -0.00 0.04 -0.05 -0.04 1.99 1.94 1wvoA12 GLU 32 HG2 -0.00 -0.01 0.04 -0.04 2.34 2.33 1wvoA12 GLU 32 HG3 -0.00 0.08 -0.05 -0.04 2.34 2.33 1wvoA12 PRO 33 HA -0.01 0.33 0.21 -0.51 4.44 4.46 1wvoA12 PRO 33 HB2 -0.02 0.04 0.03 -0.04 2.28 2.28 1wvoA12 PRO 33 HB3 -0.02 -0.03 0.12 -0.04 2.02 2.06 1wvoA12 PRO 33 HG2 -0.01 0.02 0.04 -0.04 2.03 2.04 1wvoA12 PRO 33 HG3 -0.01 0.09 0.09 -0.04 2.03 2.16 1wvoA12 PRO 33 HD2 -0.01 0.10 0.24 -0.04 3.68 3.96 1wvoA12 PRO 33 HD3 -0.01 0.13 0.21 -0.04 3.65 3.94 1wvoA12 LYS 34 H -0.01 -0.02 -0.39 -0.55 8.42 7.45 1wvoA12 LYS 34 HA -0.00 -0.03 0.33 -0.75 4.32 3.87 1wvoA12 LYS 34 HB2 -0.00 -0.02 0.06 -0.04 1.87 1.87 1wvoA12 LYS 34 HB3 0.00 -0.01 0.05 -0.04 1.79 1.79 1wvoA12 LYS 34 HG2 0.01 0.02 -0.18 -0.04 1.46 1.27 1wvoA12 LYS 34 HG3 0.00 -0.01 -0.06 -0.04 1.46 1.35 1wvoA12 LYS 34 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1wvoA12 LYS 34 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.60 1wvoA12 LYS 34 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 1wvoA12 LYS 34 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1wvoA12 GLY 35 H -0.00 0.14 0.31 -0.55 8.43 8.34 1wvoA12 GLY 35 HA2 0.04 -0.04 0.35 -0.51 4.01 3.85 1wvoA12 GLY 35 HA3 0.03 0.18 0.74 -0.51 4.01 4.45 1wvoA12 TYR 36 H 0.15 0.55 0.28 -0.55 8.29 8.72 1wvoA12 TYR 36 HA -0.01 0.03 0.51 -0.75 4.56 4.34 1wvoA12 TYR 36 HB2 -0.01 -0.05 -0.18 -0.04 3.06 2.78 1wvoA12 TYR 36 HB3 -0.02 -0.03 -0.06 -0.04 2.98 2.83 1wvoA12 TYR 36 HD2 -0.01 -0.08 -0.19 -0.04 7.15 6.82 1wvoA12 TYR 36 HE2 0.00 -0.01 -0.14 -0.04 6.85 6.66 1wvoA12 PRO 37 HA -0.08 0.26 0.43 -0.51 4.44 4.54 1wvoA12 PRO 37 HB2 -0.11 -0.14 0.02 -0.04 2.28 2.01 1wvoA12 PRO 37 HB3 -0.15 0.12 0.14 -0.04 2.02 2.09 1wvoA12 PRO 37 HG2 -0.47 -0.07 0.09 -0.04 2.03 1.54 1wvoA12 PRO 37 HG3 -0.34 0.08 0.09 -0.04 2.03 1.82 1wvoA12 PRO 37 HD2 -1.83 0.03 0.21 -0.04 3.68 2.04 1wvoA12 PRO 37 HD3 -0.45 0.22 0.27 -0.04 3.65 3.65 1wvoA12 PRO 38 HA 0.02 0.08 0.30 -0.51 4.44 4.33 1wvoA12 PRO 38 HB2 -0.01 0.03 -0.06 -0.04 2.28 2.20 1wvoA12 PRO 38 HB3 -0.00 0.04 -0.09 -0.04 2.02 1.92 1wvoA12 PRO 38 HG2 -0.00 -0.04 -0.05 -0.04 2.03 1.90 1wvoA12 PRO 38 HG3 -0.00 0.26 -0.27 -0.04 2.03 1.97 1wvoA12 PRO 38 HD2 -0.02 0.05 0.18 -0.04 3.68 3.84 1wvoA12 PRO 38 HD3 -0.01 0.31 0.15 -0.04 3.65 4.06 1wvoA12 GLU 39 H 0.01 0.14 -0.29 -0.55 8.60 7.91 1wvoA12 GLU 39 HA 0.08 0.12 0.40 -0.75 4.29 4.14 1wvoA12 GLU 39 HB2 0.02 0.01 0.05 -0.04 2.09 2.14 1wvoA12 GLU 39 HB3 0.02 0.01 -0.01 -0.04 1.99 1.96 1wvoA12 GLU 39 HG2 0.06 0.01 -0.02 -0.04 2.34 2.35 1wvoA12 GLU 39 HG3 0.06 0.01 0.06 -0.04 2.34 2.44 1wvoA12 ASP 40 H 0.07 0.25 -0.37 -0.55 8.40 7.81 1wvoA12 ASP 40 HA 0.21 0.19 0.71 -0.75 4.63 4.99 1wvoA12 ASP 40 HB2 0.06 -0.03 -0.06 -0.04 2.71 2.65 1wvoA12 ASP 40 HB3 0.25 0.03 0.02 -0.04 2.70 2.96 1wvoA12 ILE 41 H 0.04 0.31 -0.37 -0.55 8.25 7.68 1wvoA12 ILE 41 HA 0.03 0.04 0.23 -0.75 4.18 3.72 1wvoA12 ILE 41 HB -0.09 0.06 0.06 -0.04 1.89 1.88 1wvoA12 ILE 41 HG12 -0.23 -0.03 -0.22 -0.04 1.49 0.96 1wvoA12 ILE 41 HG13 -0.10 -0.03 -0.04 -0.04 1.21 1.00 1wvoA12 ILE 41 HG23 -0.69 0.03 -0.08 -0.04 0.93 0.15 1wvoA12 ILE 41 HD13 -0.14 0.01 -0.16 -0.04 0.88 0.55 1wvoA12 PHE 42 H -0.07 0.14 -0.44 -0.55 8.34 7.41 1wvoA12 PHE 42 HA 0.00 0.03 0.29 -0.75 4.62 4.18 1wvoA12 PHE 42 HB2 0.02 0.03 -0.05 -0.04 3.15 3.11 1wvoA12 PHE 42 HB3 0.01 0.03 0.04 -0.04 3.06 3.09 1wvoA12 PHE 42 HD2 0.02 0.02 -0.04 -0.04 7.28 7.24 1wvoA12 PHE 42 HE2 0.01 0.04 -0.02 -0.04 7.38 7.37 1wvoA12 PHE 42 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 1wvoA12 ASN 43 H 0.14 0.52 -0.30 -0.55 8.53 8.34 1wvoA12 ASN 43 HA 0.06 0.14 0.53 -0.75 4.76 4.73 1wvoA12 ASN 43 HB2 0.04 -0.02 0.02 -0.04 2.88 2.88 1wvoA12 ASN 43 HB3 0.10 -0.04 0.05 -0.04 2.79 2.86 1wvoA12 ASN 43 HD21 0.21 -0.01 0.06 -0.04 7.03 7.24 1wvoA12 ASN 43 HD22 0.44 -0.08 -0.06 -0.04 7.74 8.00 1wvoA12 LEU 44 H -0.08 0.24 -0.18 -0.55 8.37 7.80 1wvoA12 LEU 44 HA -0.17 0.02 0.28 -0.75 4.35 3.72 1wvoA12 LEU 44 HB2 -0.16 0.20 0.02 -0.04 1.64 1.65 1wvoA12 LEU 44 HB3 -0.18 -0.05 -0.14 -0.04 1.64 1.23 1wvoA12 LEU 44 HG -0.76 -0.01 -0.09 -0.04 1.64 0.75 1wvoA12 LEU 44 HD13 -0.27 -0.02 -0.12 -0.04 0.93 0.47 1wvoA12 LEU 44 HD23 -0.56 -0.01 -0.14 -0.04 0.89 0.14 1wvoA12 VAL 45 H -0.04 0.20 -0.51 -0.55 8.24 7.34 1wvoA12 VAL 45 HA -0.03 -0.07 0.14 -0.75 4.13 3.41 1wvoA12 VAL 45 HB 0.03 0.27 0.06 -0.04 2.12 2.45 1wvoA12 VAL 45 HG13 0.02 -0.05 -0.06 -0.04 0.97 0.84 1wvoA12 VAL 45 HG23 -0.05 -0.00 -0.20 -0.04 0.95 0.65 1wvoA12 GLY 46 H -0.02 0.47 0.21 -0.55 8.43 8.55 1wvoA12 GLY 46 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.80 1wvoA12 GLY 46 HA3 -0.00 0.09 0.62 -0.51 4.01 4.21 1wvoA12 LYS 47 H -0.04 0.50 -0.03 -0.55 8.42 8.31 1wvoA12 LYS 47 HA -0.02 0.11 0.73 -0.75 4.32 4.39 1wvoA12 LYS 47 HB2 -0.06 0.01 0.03 -0.04 1.87 1.81 1wvoA12 LYS 47 HB3 -0.04 -0.02 -0.01 -0.04 1.79 1.69 1wvoA12 LYS 47 HG2 -0.03 -0.06 -0.09 -0.04 1.46 1.24 1wvoA12 LYS 47 HG3 -0.05 0.24 -0.09 -0.04 1.46 1.52 1wvoA12 LYS 47 HD2 -0.11 -0.07 -0.10 -0.04 1.69 1.37 1wvoA12 LYS 47 HD3 -0.05 -0.02 -0.17 -0.04 1.68 1.40 1wvoA12 LYS 47 HE2 -0.08 0.14 -0.56 -0.04 2.99 2.45 1wvoA12 LYS 47 HE3 -0.08 -0.08 -0.20 -0.04 2.99 2.59 1wvoA12 LYS 48 H -0.01 0.24 0.20 -0.55 8.42 8.30 1wvoA12 LYS 48 HA -0.01 0.29 0.83 -0.75 4.32 4.67 1wvoA12 LYS 48 HB2 -0.01 0.01 0.02 -0.04 1.87 1.85 1wvoA12 LYS 48 HB3 -0.01 -0.03 0.12 -0.04 1.79 1.83 1wvoA12 LYS 48 HG2 -0.01 0.11 -0.09 -0.04 1.46 1.43 1wvoA12 LYS 48 HG3 -0.01 0.01 -0.28 -0.04 1.46 1.14 1wvoA12 LYS 48 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.58 1wvoA12 LYS 48 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 1wvoA12 LYS 48 HE2 -0.00 0.05 -0.10 -0.04 2.99 2.89 1wvoA12 LYS 48 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1wvoA12 VAL 49 H -0.02 0.50 0.32 -0.55 8.24 8.49 1wvoA12 VAL 49 HA -0.02 0.28 0.86 -0.75 4.13 4.49 1wvoA12 VAL 49 HB -0.01 0.09 0.14 -0.04 2.12 2.30 1wvoA12 VAL 49 HG13 -0.03 0.01 0.02 -0.04 0.97 0.93 1wvoA12 VAL 49 HG23 -0.01 -0.02 0.04 -0.04 0.95 0.91 1wvoA12 LEU 50 H -0.01 0.69 0.24 -0.55 8.37 8.75 1wvoA12 LEU 50 HA -0.00 0.07 0.54 -0.75 4.35 4.21 1wvoA12 LEU 50 HB2 -0.00 0.03 -0.02 -0.04 1.64 1.60 1wvoA12 LEU 50 HB3 0.00 -0.01 0.01 -0.04 1.64 1.60 1wvoA12 LEU 50 HG -0.00 -0.08 -0.21 -0.04 1.64 1.31 1wvoA12 LEU 50 HD13 0.01 0.01 -0.24 -0.04 0.93 0.66 1wvoA12 LEU 50 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 1wvoA12 VAL 51 H -0.01 0.23 0.02 -0.55 8.24 7.93 1wvoA12 VAL 51 HA -0.00 0.12 0.65 -0.75 4.13 4.14 1wvoA12 VAL 51 HB -0.00 0.03 0.07 -0.04 2.12 2.18 1wvoA12 VAL 51 HG13 0.00 0.01 -0.16 -0.04 0.97 0.77 1wvoA12 VAL 51 HG23 -0.00 -0.01 -0.13 -0.04 0.95 0.77 1wvoA12 THR 52 H -0.00 0.15 0.15 -0.55 8.28 8.03 1wvoA12 THR 52 HA -0.01 0.23 0.79 -0.75 4.39 4.65 1wvoA12 THR 52 HB -0.00 0.01 0.18 -0.04 4.32 4.46 1wvoA12 THR 52 HG23 -0.00 0.02 -0.17 -0.04 1.22 1.03 1wvoA12 VAL 53 H -0.01 0.76 0.36 -0.55 8.24 8.80 1wvoA12 VAL 53 HA -0.00 0.08 0.79 -0.75 4.13 4.25 1wvoA12 VAL 53 HB -0.01 0.02 0.19 -0.04 2.12 2.28 1wvoA12 VAL 53 HG13 -0.01 0.04 -0.07 -0.04 0.97 0.90 1wvoA12 VAL 53 HG23 -0.01 0.04 -0.08 -0.04 0.95 0.85 1wvoA12 GLU 54 H -0.00 0.11 0.11 -0.55 8.60 8.27 1wvoA12 GLU 54 HA -0.00 0.11 0.67 -0.75 4.29 4.30 1wvoA12 GLU 54 HB2 -0.00 0.03 0.07 -0.04 2.09 2.15 1wvoA12 GLU 54 HB3 -0.00 -0.04 0.15 -0.04 1.99 2.06 1wvoA12 GLU 54 HG2 -0.00 0.02 -0.12 -0.04 2.34 2.19 1wvoA12 GLU 54 HG3 -0.00 0.02 -0.06 -0.04 2.34 2.26 1wvoA12 GLU 55 H -0.00 0.11 0.09 -0.55 8.60 8.25 1wvoA12 GLU 55 HA -0.01 0.17 0.07 -0.75 4.29 3.77 1wvoA12 GLU 55 HB2 -0.00 -0.11 0.04 -0.04 2.09 1.98 1wvoA12 GLU 55 HB3 -0.00 -0.00 0.08 -0.04 1.99 2.02 1wvoA12 GLU 55 HG2 -0.00 0.03 -0.22 -0.04 2.34 2.11 1wvoA12 GLU 55 HG3 -0.01 0.15 -0.13 -0.04 2.34 2.32 1wvoA12 ASP 56 H -0.01 0.60 0.07 -0.55 8.40 8.52 1wvoA12 ASP 56 HA -0.00 0.12 0.25 -0.75 4.63 4.25 1wvoA12 ASP 56 HB2 -0.00 0.02 -0.28 -0.04 2.71 2.41 1wvoA12 ASP 56 HB3 -0.00 -0.04 0.14 -0.04 2.70 2.75 1wvoA12 ASP 57 H -0.00 0.23 -0.61 -0.55 8.40 7.47 1wvoA12 ASP 57 HA 0.00 0.07 0.42 -0.75 4.63 4.37 1wvoA12 ASP 57 HB2 -0.00 -0.09 -0.11 -0.04 2.71 2.47 1wvoA12 ASP 57 HB3 -0.00 0.04 -0.04 -0.04 2.70 2.66 1wvoA12 THR 58 H 0.01 0.08 0.15 -0.55 8.28 7.97 1wvoA12 THR 58 HA 0.01 0.16 0.60 -0.75 4.39 4.40 1wvoA12 THR 58 HB 0.01 -0.09 0.10 -0.04 4.32 4.30 1wvoA12 THR 58 HG23 0.02 0.05 -0.00 -0.04 1.22 1.24 1wvoA12 ILE 59 H 0.02 0.57 0.38 -0.55 8.25 8.67 1wvoA12 ILE 59 HA 0.01 0.13 0.75 -0.75 4.18 4.31 1wvoA12 ILE 59 HB 0.02 0.05 -0.07 -0.04 1.89 1.85 1wvoA12 ILE 59 HG12 -0.01 -0.03 -0.19 -0.04 1.49 1.23 1wvoA12 ILE 59 HG13 -0.03 0.03 -0.28 -0.04 1.21 0.89 1wvoA12 ILE 59 HG23 -0.07 -0.02 -0.13 -0.04 0.93 0.67 1wvoA12 ILE 59 HD13 -0.03 0.01 -0.08 -0.04 0.88 0.74 1wvoA12 MET 60 H 0.02 0.27 0.20 -0.55 8.47 8.41 1wvoA12 MET 60 HA 0.17 0.15 0.66 -0.75 4.52 4.74 1wvoA12 MET 60 HB2 0.04 -0.01 -0.02 -0.04 2.15 2.12 1wvoA12 MET 60 HB3 0.07 -0.07 0.10 -0.04 2.03 2.09 1wvoA12 MET 60 HG2 0.05 0.10 -0.13 -0.04 2.63 2.61 1wvoA12 MET 60 HG3 0.04 0.08 -0.45 -0.04 2.56 2.18 1wvoA12 MET 60 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.06 1wvoA12 GLU 61 H 0.19 0.21 0.13 -0.55 8.60 8.59 1wvoA12 GLU 61 HA 0.06 0.14 0.43 -0.75 4.29 4.17 1wvoA12 GLU 61 HB2 0.14 0.10 0.09 -0.04 2.09 2.38 1wvoA12 GLU 61 HB3 0.34 0.02 0.11 -0.04 1.99 2.42 1wvoA12 GLU 61 HG2 0.07 0.03 -0.09 -0.04 2.34 2.31 1wvoA12 GLU 61 HG3 0.08 0.07 0.00 -0.04 2.34 2.45 1wvoA12 GLU 62 H 0.06 0.01 -0.23 -0.55 8.60 7.90 1wvoA12 GLU 62 HA 0.03 0.16 0.39 -0.75 4.29 4.12 1wvoA12 GLU 62 HB2 0.02 0.02 -0.12 -0.04 2.09 1.98 1wvoA12 GLU 62 HB3 0.02 0.06 0.08 -0.04 1.99 2.10 1wvoA12 GLU 62 HG2 0.04 0.01 0.01 -0.04 2.34 2.36 1wvoA12 GLU 62 HG3 0.04 -0.08 0.02 -0.04 2.34 2.27 1wvoA12 LEU 63 H 0.01 0.26 -0.53 -0.55 8.37 7.56 1wvoA12 LEU 63 HA 0.00 0.12 0.64 -0.75 4.35 4.36 1wvoA12 LEU 63 HB2 -0.01 0.08 0.08 -0.04 1.64 1.74 1wvoA12 LEU 63 HB3 -0.01 -0.03 0.16 -0.04 1.64 1.73 1wvoA12 LEU 63 HG 0.02 -0.12 0.00 -0.04 1.64 1.50 1wvoA12 LEU 63 HD13 0.00 0.02 0.06 -0.04 0.93 0.97 1wvoA12 LEU 63 HD23 0.01 0.01 -0.20 -0.04 0.89 0.67 1wvoA12 VAL 64 H -0.01 0.36 -0.33 -0.55 8.24 7.71 1wvoA12 VAL 64 HA -0.02 0.22 0.99 -0.75 4.13 4.56 1wvoA12 VAL 64 HB -0.05 0.02 -0.13 -0.04 2.12 1.92 1wvoA12 VAL 64 HG13 -0.08 -0.01 -0.28 -0.04 0.97 0.57 1wvoA12 VAL 64 HG23 -0.08 0.02 0.01 -0.04 0.95 0.86 1wvoA12 ASP 65 H -0.01 0.61 0.19 -0.55 8.40 8.64 1wvoA12 ASP 65 HA 0.01 0.05 0.52 -0.75 4.63 4.46 1wvoA12 ASP 65 HB2 0.00 0.00 0.04 -0.04 2.71 2.71 1wvoA12 ASP 65 HB3 0.00 -0.02 0.21 -0.04 2.70 2.85 1wvoA12 ASN 66 H 0.03 0.37 0.30 -0.55 8.53 8.69 1wvoA12 ASN 66 HA 0.04 -0.00 0.38 -0.75 4.76 4.42 1wvoA12 ASN 66 HB2 0.01 -0.11 0.05 -0.04 2.88 2.79 1wvoA12 ASN 66 HB3 0.00 0.13 -0.23 -0.04 2.79 2.65 1wvoA12 ASN 66 HD21 0.01 0.27 -0.22 -0.04 7.03 7.05 1wvoA12 ASN 66 HD22 0.01 -0.02 -0.04 -0.04 7.74 7.65 1wvoA12 HIS 67 H 0.07 -0.01 0.08 -0.55 8.41 8.01 1wvoA12 HIS 67 HA 0.01 0.17 0.71 -0.75 4.63 4.77 1wvoA12 HIS 67 HB2 0.01 0.06 -0.09 -0.04 3.26 3.20 1wvoA12 HIS 67 HB3 0.01 -0.05 0.05 -0.04 3.20 3.16 1wvoA12 HIS 67 HD2 0.01 0.02 0.08 -0.04 6.97 7.04 1wvoA12 HIS 67 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.68 1wvoA12 GLY 68 H 0.07 0.06 0.04 -0.55 8.43 8.05 1wvoA12 GLY 68 HA2 -0.06 -0.03 0.43 -0.51 4.01 3.84 1wvoA12 GLY 68 HA3 -0.14 0.14 0.48 -0.51 4.01 3.98 1wvoA12 LYS 69 H -0.00 -0.02 0.20 -0.55 8.42 8.05 1wvoA12 LYS 69 HA 0.02 0.22 0.83 -0.75 4.32 4.64 1wvoA12 LYS 69 HB2 0.03 0.03 -0.05 -0.04 1.87 1.84 1wvoA12 LYS 69 HB3 0.02 -0.07 0.12 -0.04 1.79 1.81 1wvoA12 LYS 69 HG2 0.01 0.00 -0.02 -0.04 1.46 1.42 1wvoA12 LYS 69 HG3 0.01 0.03 -0.24 -0.04 1.46 1.22 1wvoA12 LYS 69 HD2 0.02 -0.00 0.02 -0.04 1.69 1.69 1wvoA12 LYS 69 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.63 1wvoA12 LYS 69 HE2 0.01 0.00 -0.02 -0.04 2.99 2.95 1wvoA12 LYS 69 HE3 0.02 0.05 0.13 -0.04 2.99 3.15 1wvoA12 LYS 70 H 0.00 0.04 0.20 -0.55 8.42 8.11 1wvoA12 LYS 70 HA 0.00 0.14 0.59 -0.75 4.32 4.30 1wvoA12 LYS 70 HB2 0.00 -0.02 0.13 -0.04 1.87 1.94 1wvoA12 LYS 70 HB3 0.00 0.04 0.07 -0.04 1.79 1.86 1wvoA12 LYS 70 HG2 0.00 0.03 0.06 -0.04 1.46 1.52 1wvoA12 LYS 70 HG3 0.01 -0.05 0.04 -0.04 1.46 1.41 1wvoA12 LYS 70 HD2 0.00 0.03 0.03 -0.04 1.69 1.72 1wvoA12 LYS 70 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 1wvoA12 LYS 70 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1wvoA12 LYS 70 HE3 0.00 0.03 0.02 -0.04 2.99 3.00 1wvoA12 ILE 71 H -0.01 0.01 -0.17 -0.55 8.25 7.54 1wvoA12 ILE 71 HA -0.00 0.16 0.68 -0.75 4.18 4.26 1wvoA12 ILE 71 HB -0.01 -0.04 -0.04 -0.04 1.89 1.76 1wvoA12 ILE 71 HG12 -0.00 0.03 -0.07 -0.04 1.49 1.40 1wvoA12 ILE 71 HG13 -0.00 0.20 -0.50 -0.04 1.21 0.87 1wvoA12 ILE 71 HG23 -0.01 0.05 0.02 -0.04 0.93 0.95 1wvoA12 ILE 71 HD13 0.00 -0.03 -0.10 -0.04 0.88 0.71 1wvoA12 LYS 72 H -0.01 0.17 0.08 -0.55 8.42 8.11 1wvoA12 LYS 72 HA -0.02 0.19 0.75 -0.75 4.32 4.48 1wvoA12 LYS 72 HB2 0.00 -0.02 0.05 -0.04 1.87 1.86 1wvoA12 LYS 72 HB3 0.00 0.06 -0.16 -0.04 1.79 1.66 1wvoA12 LYS 72 HG2 -0.00 -0.04 -0.08 -0.04 1.46 1.29 1wvoA12 LYS 72 HG3 -0.00 0.03 -0.41 -0.04 1.46 1.04 1wvoA12 LYS 72 HD2 0.01 0.01 -0.07 -0.04 1.69 1.59 1wvoA12 LYS 72 HD3 0.00 -0.03 -0.07 -0.04 1.68 1.54 1wvoA12 LYS 72 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1wvoA12 LYS 72 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 1wvoA12 SER 73 H -0.01 0.16 0.07 -0.55 8.46 8.13 1wvoA12 SER 73 HA -0.02 0.05 0.49 -0.75 4.49 4.26 1wvoA12 SER 73 HB2 0.00 0.05 0.11 -0.04 3.95 4.07 1wvoA12 SER 73 HB3 -0.01 0.03 0.10 -0.04 3.93 4.01 1wvoA12 SER 74 H -0.01 0.15 0.25 -0.55 8.46 8.31 1wvoA12 SER 74 HA -0.00 0.14 0.75 -0.75 4.49 4.63 1wvoA12 SER 74 HB2 -0.00 -0.06 0.10 -0.04 3.95 3.95 1wvoA12 SER 74 HB3 -0.00 0.01 0.07 -0.04 3.93 3.97 1wvoA12 GLY 75 H -0.00 0.07 0.13 -0.55 8.43 8.09 1wvoA12 GLY 75 HA2 0.00 0.02 0.35 -0.51 4.01 3.88 1wvoA12 GLY 75 HA3 -0.00 0.14 0.50 -0.51 4.01 4.14 1wvoA12 PRO 76 HA 0.00 0.10 0.34 -0.51 4.44 4.38 1wvoA12 PRO 76 HB2 0.00 0.03 0.15 -0.04 2.28 2.43 1wvoA12 PRO 76 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 1wvoA12 PRO 76 HG2 0.00 0.03 0.03 -0.04 2.03 2.05 1wvoA12 PRO 76 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 1wvoA12 PRO 76 HD2 0.00 0.17 0.23 -0.04 3.68 4.04 1wvoA12 PRO 76 HD3 0.00 0.09 0.18 -0.04 3.65 3.88 1wvoA12 SER 77 H 0.00 0.31 -0.93 -0.55 8.46 7.29 1wvoA12 SER 77 HA 0.00 0.04 0.17 -0.75 4.49 3.95 1wvoA12 SER 77 HB2 0.01 0.08 0.11 -0.04 3.95 4.11 1wvoA12 SER 77 HB3 0.01 -0.05 0.11 -0.04 3.93 3.95 1wvoA12 SER 78 H 0.00 0.04 -0.53 -0.55 8.46 7.42 1wvoA12 SER 78 HA 0.00 0.18 0.81 -0.75 4.49 4.73 1wvoA12 SER 78 HB2 0.00 0.05 -0.08 -0.04 3.95 3.88 1wvoA12 SER 78 HB3 0.00 -0.02 -0.12 -0.04 3.93 3.75 1wvoA12 GLY 79 H 0.00 0.39 0.02 -0.55 8.43 8.30 1wvoA12 GLY 79 HA2 0.00 0.08 0.20 -0.51 4.01 3.78 1wvoA12 GLY 79 HA3 -0.00 0.13 0.16 -0.51 4.01 3.79