============================================================================= 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 -1.383 -4.762 -0.735 -99.200 -91.000 PHE 42 1.000 -3.805 -4.801 10.723 -99.200 -91.000 HIS 67 0.900 7.630 -3.420 5.301 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wvoA6 GLY 1 HA2 0.00 -0.01 0.17 -0.51 4.01 3.66 1wvoA6 GLY 1 HA3 0.00 -0.15 0.25 -0.51 4.01 3.60 1wvoA6 SER 2 H 0.00 -0.08 0.18 -0.55 8.46 8.01 1wvoA6 SER 2 HA 0.00 0.20 0.75 -0.75 4.49 4.70 1wvoA6 SER 2 HB2 0.00 -0.00 -0.11 -0.04 3.95 3.80 1wvoA6 SER 2 HB3 0.00 -0.03 -0.01 -0.04 3.93 3.85 1wvoA6 SER 3 H 0.01 -0.10 0.15 -0.55 8.46 7.97 1wvoA6 SER 3 HA 0.01 0.09 0.58 -0.75 4.49 4.42 1wvoA6 SER 3 HB2 0.01 0.01 0.03 -0.04 3.95 3.96 1wvoA6 SER 3 HB3 0.01 0.05 0.08 -0.04 3.93 4.03 1wvoA6 GLY 4 H 0.01 0.30 0.24 -0.55 8.43 8.44 1wvoA6 GLY 4 HA2 0.01 0.12 0.61 -0.51 4.01 4.24 1wvoA6 GLY 4 HA3 0.01 0.05 0.27 -0.51 4.01 3.82 1wvoA6 SER 5 H 0.01 0.14 0.09 -0.55 8.46 8.16 1wvoA6 SER 5 HA 0.01 0.20 0.66 -0.75 4.49 4.60 1wvoA6 SER 5 HB2 0.02 0.00 0.06 -0.04 3.95 3.99 1wvoA6 SER 5 HB3 0.02 0.06 -0.19 -0.04 3.93 3.78 1wvoA6 SER 6 H 0.00 0.03 0.04 -0.55 8.46 7.99 1wvoA6 SER 6 HA 0.00 0.03 0.40 -0.75 4.49 4.17 1wvoA6 SER 6 HB2 0.00 -0.04 0.12 -0.04 3.95 4.00 1wvoA6 SER 6 HB3 0.00 0.15 0.11 -0.04 3.93 4.15 1wvoA6 GLY 7 H 0.00 0.18 0.09 -0.55 8.43 8.16 1wvoA6 GLY 7 HA2 0.00 0.03 -0.02 -0.51 4.01 3.52 1wvoA6 GLY 7 HA3 0.00 0.14 0.57 -0.51 4.01 4.21 1wvoA6 SER 8 H 0.01 0.47 0.25 -0.55 8.46 8.64 1wvoA6 SER 8 HA 0.02 -0.03 0.54 -0.75 4.49 4.27 1wvoA6 SER 8 HB2 0.01 0.02 -0.28 -0.04 3.95 3.66 1wvoA6 SER 8 HB3 0.03 0.12 -0.27 -0.04 3.93 3.76 1wvoA6 VAL 9 H 0.07 0.66 0.13 -0.55 8.24 8.55 1wvoA6 VAL 9 HA 0.02 0.13 0.70 -0.75 4.13 4.23 1wvoA6 VAL 9 HB 0.12 -0.04 0.04 -0.04 2.12 2.20 1wvoA6 VAL 9 HG13 -0.00 -0.01 -0.05 -0.04 0.97 0.87 1wvoA6 VAL 9 HG23 0.11 -0.02 -0.24 -0.04 0.95 0.76 1wvoA6 VAL 10 H 0.00 0.70 0.39 -0.55 8.24 8.79 1wvoA6 VAL 10 HA 0.00 0.07 0.83 -0.75 4.13 4.28 1wvoA6 VAL 10 HB -0.00 0.09 -0.15 -0.04 2.12 2.01 1wvoA6 VAL 10 HG13 0.01 0.01 -0.28 -0.04 0.97 0.67 1wvoA6 VAL 10 HG23 -0.00 -0.02 -0.34 -0.04 0.95 0.54 1wvoA6 ALA 11 H -0.01 0.55 0.17 -0.55 8.40 8.56 1wvoA6 ALA 11 HA -0.03 0.17 0.84 -0.75 4.34 4.57 1wvoA6 ALA 11 HB3 -0.02 0.05 0.15 -0.04 1.41 1.55 1wvoA6 LYS 12 H -0.02 0.62 -0.14 -0.55 8.42 8.32 1wvoA6 LYS 12 HA -0.01 0.08 0.46 -0.75 4.32 4.10 1wvoA6 LYS 12 HB2 -0.02 0.06 -0.40 -0.04 1.87 1.46 1wvoA6 LYS 12 HB3 -0.02 -0.06 -0.19 -0.04 1.79 1.48 1wvoA6 LYS 12 HG2 -0.02 0.00 -0.06 -0.04 1.46 1.35 1wvoA6 LYS 12 HG3 -0.01 -0.08 0.05 -0.04 1.46 1.38 1wvoA6 LYS 12 HD2 -0.02 0.18 -0.02 -0.04 1.69 1.78 1wvoA6 LYS 12 HD3 -0.02 -0.09 0.04 -0.04 1.68 1.57 1wvoA6 LYS 12 HE2 -0.01 -0.08 0.01 -0.04 2.99 2.87 1wvoA6 LYS 12 HE3 -0.02 -0.04 -0.09 -0.04 2.99 2.80 1wvoA6 VAL 13 H -0.02 0.26 -0.06 -0.55 8.24 7.87 1wvoA6 VAL 13 HA -0.01 0.11 0.54 -0.75 4.13 4.01 1wvoA6 VAL 13 HB -0.01 -0.04 0.05 -0.04 2.12 2.08 1wvoA6 VAL 13 HG13 -0.01 0.04 -0.17 -0.04 0.97 0.79 1wvoA6 VAL 13 HG23 -0.02 0.00 -0.24 -0.04 0.95 0.65 1wvoA6 LYS 14 H -0.01 0.15 0.05 -0.55 8.42 8.05 1wvoA6 LYS 14 HA -0.01 0.04 0.39 -0.75 4.32 3.99 1wvoA6 LYS 14 HB2 -0.01 -0.13 0.16 -0.04 1.87 1.86 1wvoA6 LYS 14 HB3 -0.01 -0.00 0.20 -0.04 1.79 1.94 1wvoA6 LYS 14 HG2 -0.01 0.01 -0.16 -0.04 1.46 1.26 1wvoA6 LYS 14 HG3 -0.01 0.10 0.08 -0.04 1.46 1.60 1wvoA6 LYS 14 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.63 1wvoA6 LYS 14 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1wvoA6 LYS 14 HE2 -0.01 0.02 -0.08 -0.04 2.99 2.88 1wvoA6 LYS 14 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.91 1wvoA6 ILE 15 H -0.02 0.19 0.03 -0.55 8.25 7.91 1wvoA6 ILE 15 HA -0.02 0.13 0.65 -0.75 4.18 4.19 1wvoA6 ILE 15 HB -0.03 -0.08 0.15 -0.04 1.89 1.90 1wvoA6 ILE 15 HG12 -0.02 -0.05 -0.09 -0.04 1.49 1.29 1wvoA6 ILE 15 HG13 -0.02 0.12 0.06 -0.04 1.21 1.32 1wvoA6 ILE 15 HG23 -0.03 0.03 -0.10 -0.04 0.93 0.79 1wvoA6 ILE 15 HD13 -0.04 0.01 0.04 -0.04 0.88 0.85 1wvoA6 PRO 16 HA -0.01 -0.03 0.51 -0.51 4.44 4.40 1wvoA6 PRO 16 HB2 -0.01 0.11 0.00 -0.04 2.28 2.34 1wvoA6 PRO 16 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.05 1wvoA6 PRO 16 HG2 -0.01 0.04 0.03 -0.04 2.03 2.05 1wvoA6 PRO 16 HG3 -0.01 0.02 0.07 -0.04 2.03 2.07 1wvoA6 PRO 16 HD2 -0.01 0.04 0.23 -0.04 3.68 3.89 1wvoA6 PRO 16 HD3 -0.01 0.34 0.23 -0.04 3.65 4.17 1wvoA6 GLU 17 H -0.01 0.00 0.06 -0.55 8.60 8.11 1wvoA6 GLU 17 HA -0.02 0.13 0.03 -0.75 4.29 3.68 1wvoA6 GLU 17 HB2 -0.01 -0.20 -0.22 -0.04 2.09 1.62 1wvoA6 GLU 17 HB3 -0.01 -0.03 0.00 -0.04 1.99 1.91 1wvoA6 GLU 17 HG2 -0.01 0.04 -0.33 -0.04 2.34 2.00 1wvoA6 GLU 17 HG3 -0.01 0.07 -0.53 -0.04 2.34 1.82 1wvoA6 GLY 18 H -0.02 0.57 0.15 -0.55 8.43 8.59 1wvoA6 GLY 18 HA2 -0.01 0.01 0.31 -0.51 4.01 3.81 1wvoA6 GLY 18 HA3 -0.01 0.06 0.50 -0.51 4.01 4.05 1wvoA6 THR 19 H -0.02 0.25 -0.22 -0.55 8.28 7.75 1wvoA6 THR 19 HA -0.01 0.07 0.63 -0.75 4.39 4.32 1wvoA6 THR 19 HB -0.02 0.02 0.03 -0.04 4.32 4.30 1wvoA6 THR 19 HG23 -0.02 0.02 -0.04 -0.04 1.22 1.14 1wvoA6 ILE 20 H -0.02 0.10 0.15 -0.55 8.25 7.93 1wvoA6 ILE 20 HA -0.04 0.22 0.60 -0.75 4.18 4.21 1wvoA6 ILE 20 HB -0.01 -0.09 0.10 -0.04 1.89 1.85 1wvoA6 ILE 20 HG12 -0.01 -0.03 -0.03 -0.04 1.49 1.38 1wvoA6 ILE 20 HG13 0.00 -0.04 0.01 -0.04 1.21 1.14 1wvoA6 ILE 20 HG23 -0.02 0.01 -0.15 -0.04 0.93 0.73 1wvoA6 ILE 20 HD13 0.00 0.02 -0.09 -0.04 0.88 0.77 1wvoA6 LEU 21 H -0.07 0.82 0.27 -0.55 8.37 8.84 1wvoA6 LEU 21 HA -0.05 0.02 0.45 -0.75 4.35 4.02 1wvoA6 LEU 21 HB2 -0.10 0.06 0.24 -0.04 1.64 1.80 1wvoA6 LEU 21 HB3 -0.09 -0.05 -0.14 -0.04 1.64 1.32 1wvoA6 LEU 21 HG -0.09 0.07 -0.08 -0.04 1.64 1.51 1wvoA6 LEU 21 HD13 -0.14 -0.00 -0.10 -0.04 0.93 0.65 1wvoA6 LEU 21 HD23 -0.06 -0.01 -0.08 -0.04 0.89 0.70 1wvoA6 THR 22 H -0.05 0.23 0.20 -0.55 8.28 8.11 1wvoA6 THR 22 HA -0.04 0.20 0.67 -0.75 4.39 4.47 1wvoA6 THR 22 HB -0.02 -0.05 0.13 -0.04 4.32 4.33 1wvoA6 THR 22 HG23 -0.02 0.09 -0.24 -0.04 1.22 1.01 1wvoA6 MET 23 H -0.05 0.23 0.13 -0.55 8.47 8.23 1wvoA6 MET 23 HA -0.08 0.12 0.40 -0.75 4.52 4.20 1wvoA6 MET 23 HB2 -0.06 -0.02 0.11 -0.04 2.15 2.14 1wvoA6 MET 23 HB3 -0.07 0.07 0.03 -0.04 2.03 2.02 1wvoA6 MET 23 HG2 -0.15 -0.01 0.01 -0.04 2.63 2.44 1wvoA6 MET 23 HG3 -0.14 0.03 0.01 -0.04 2.56 2.41 1wvoA6 MET 23 HE3 -0.55 0.01 -0.10 -0.04 2.10 1.42 1wvoA6 ASP 24 H -0.03 0.00 -0.30 -0.55 8.40 7.52 1wvoA6 ASP 24 HA -0.02 0.12 0.42 -0.75 4.63 4.39 1wvoA6 ASP 24 HB2 -0.02 0.01 -0.08 -0.04 2.71 2.57 1wvoA6 ASP 24 HB3 -0.02 0.05 0.02 -0.04 2.70 2.71 1wvoA6 MET 25 H -0.04 0.16 -0.33 -0.55 8.47 7.72 1wvoA6 MET 25 HA -0.02 0.14 0.70 -0.75 4.52 4.58 1wvoA6 MET 25 HB2 -0.03 -0.04 0.09 -0.04 2.15 2.12 1wvoA6 MET 25 HB3 -0.03 -0.01 0.12 -0.04 2.03 2.07 1wvoA6 MET 25 HG2 -0.02 0.06 -0.18 -0.04 2.63 2.45 1wvoA6 MET 25 HG3 -0.02 -0.11 -0.16 -0.04 2.56 2.23 1wvoA6 MET 25 HE3 -0.03 -0.03 -0.00 -0.04 2.10 2.00 1wvoA6 LEU 26 H -0.04 0.35 -0.28 -0.55 8.37 7.86 1wvoA6 LEU 26 HA -0.03 0.15 0.97 -0.75 4.35 4.68 1wvoA6 LEU 26 HB2 -0.07 -0.03 0.00 -0.04 1.64 1.51 1wvoA6 LEU 26 HB3 -0.05 0.01 0.05 -0.04 1.64 1.61 1wvoA6 LEU 26 HG -0.06 -0.07 -0.31 -0.04 1.64 1.16 1wvoA6 LEU 26 HD13 -0.09 -0.02 -0.23 -0.04 0.93 0.55 1wvoA6 LEU 26 HD23 -0.05 0.02 -0.03 -0.04 0.89 0.78 1wvoA6 THR 27 H -0.03 0.60 0.37 -0.55 8.28 8.67 1wvoA6 THR 27 HA -0.03 0.04 0.43 -0.75 4.39 4.07 1wvoA6 THR 27 HB -0.02 0.17 -0.20 -0.04 4.32 4.23 1wvoA6 THR 27 HG23 -0.01 0.02 -0.35 -0.04 1.22 0.83 1wvoA6 VAL 28 H -0.01 0.19 0.18 -0.55 8.24 8.05 1wvoA6 VAL 28 HA 0.01 0.24 0.85 -0.75 4.13 4.47 1wvoA6 VAL 28 HB 0.00 -0.02 -0.05 -0.04 2.12 2.01 1wvoA6 VAL 28 HG13 0.01 0.01 -0.33 -0.04 0.97 0.62 1wvoA6 VAL 28 HG23 0.00 -0.01 -0.21 -0.04 0.95 0.68 1wvoA6 LYS 29 H 0.01 0.60 0.15 -0.55 8.42 8.62 1wvoA6 LYS 29 HA 0.00 0.06 0.83 -0.75 4.32 4.45 1wvoA6 LYS 29 HB2 0.00 -0.01 -0.10 -0.04 1.87 1.73 1wvoA6 LYS 29 HB3 0.00 0.04 0.15 -0.04 1.79 1.95 1wvoA6 LYS 29 HG2 0.00 0.11 0.00 -0.04 1.46 1.53 1wvoA6 LYS 29 HG3 0.00 -0.04 0.10 -0.04 1.46 1.47 1wvoA6 LYS 29 HD2 0.00 -0.05 0.01 -0.04 1.69 1.62 1wvoA6 LYS 29 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 1wvoA6 LYS 29 HE2 0.00 0.06 -0.01 -0.04 2.99 3.01 1wvoA6 LYS 29 HE3 0.00 0.03 -0.02 -0.04 2.99 2.97 1wvoA6 VAL 30 H 0.00 0.09 0.08 -0.55 8.24 7.86 1wvoA6 VAL 30 HA 0.00 0.26 0.68 -0.75 4.13 4.32 1wvoA6 VAL 30 HB 0.00 0.02 0.12 -0.04 2.12 2.22 1wvoA6 VAL 30 HG13 0.00 0.01 -0.02 -0.04 0.97 0.93 1wvoA6 VAL 30 HG23 0.00 -0.01 -0.02 -0.04 0.95 0.88 1wvoA6 GLY 31 H 0.00 0.34 -0.14 -0.55 8.43 8.09 1wvoA6 GLY 31 HA2 0.00 -0.02 0.28 -0.51 4.01 3.77 1wvoA6 GLY 31 HA3 0.00 0.15 0.82 -0.51 4.01 4.47 1wvoA6 GLU 32 H 0.00 0.25 0.07 -0.55 8.60 8.38 1wvoA6 GLU 32 HA -0.00 0.19 0.80 -0.75 4.29 4.52 1wvoA6 GLU 32 HB2 -0.00 0.02 0.04 -0.04 2.09 2.10 1wvoA6 GLU 32 HB3 -0.00 0.02 -0.03 -0.04 1.99 1.94 1wvoA6 GLU 32 HG2 0.00 0.02 0.09 -0.04 2.34 2.42 1wvoA6 GLU 32 HG3 0.00 -0.07 -0.06 -0.04 2.34 2.17 1wvoA6 PRO 33 HA -0.01 0.29 0.11 -0.51 4.44 4.31 1wvoA6 PRO 33 HB2 -0.02 0.04 0.15 -0.04 2.28 2.40 1wvoA6 PRO 33 HB3 -0.01 -0.00 0.12 -0.04 2.02 2.08 1wvoA6 PRO 33 HG2 -0.01 0.04 -0.04 -0.04 2.03 1.98 1wvoA6 PRO 33 HG3 -0.01 0.02 0.08 -0.04 2.03 2.07 1wvoA6 PRO 33 HD2 -0.00 0.08 0.18 -0.04 3.68 3.89 1wvoA6 PRO 33 HD3 -0.01 0.12 0.21 -0.04 3.65 3.93 1wvoA6 LYS 34 H 0.00 0.02 -0.80 -0.55 8.42 7.08 1wvoA6 LYS 34 HA 0.00 -0.04 0.41 -0.75 4.32 3.94 1wvoA6 LYS 34 HB2 0.00 -0.06 0.04 -0.04 1.87 1.81 1wvoA6 LYS 34 HB3 0.01 0.04 0.07 -0.04 1.79 1.87 1wvoA6 LYS 34 HG2 0.01 -0.02 -0.03 -0.04 1.46 1.38 1wvoA6 LYS 34 HG3 0.01 0.05 -0.22 -0.04 1.46 1.25 1wvoA6 LYS 34 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 1wvoA6 LYS 34 HD3 0.00 -0.03 0.00 -0.04 1.68 1.62 1wvoA6 LYS 34 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1wvoA6 LYS 34 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1wvoA6 GLY 35 H 0.01 0.05 0.26 -0.55 8.43 8.21 1wvoA6 GLY 35 HA2 0.04 -0.07 0.35 -0.51 4.01 3.82 1wvoA6 GLY 35 HA3 0.04 0.23 0.79 -0.51 4.01 4.56 1wvoA6 TYR 36 H 0.16 0.62 0.24 -0.55 8.29 8.77 1wvoA6 TYR 36 HA 0.00 0.01 0.43 -0.75 4.56 4.25 1wvoA6 TYR 36 HB2 -0.01 -0.03 -0.18 -0.04 3.06 2.80 1wvoA6 TYR 36 HB3 -0.01 -0.03 -0.03 -0.04 2.98 2.87 1wvoA6 TYR 36 HD2 0.00 -0.03 -0.19 -0.04 7.15 6.89 1wvoA6 TYR 36 HE2 0.02 -0.01 -0.19 -0.04 6.85 6.62 1wvoA6 PRO 37 HA -0.04 0.26 0.48 -0.51 4.44 4.63 1wvoA6 PRO 37 HB2 -0.08 -0.16 0.06 -0.04 2.28 2.06 1wvoA6 PRO 37 HB3 -0.10 0.13 0.17 -0.04 2.02 2.18 1wvoA6 PRO 37 HG2 -0.35 -0.13 0.06 -0.04 2.03 1.56 1wvoA6 PRO 37 HG3 -0.25 0.06 0.08 -0.04 2.03 1.87 1wvoA6 PRO 37 HD2 -1.25 0.02 0.20 -0.04 3.68 2.61 1wvoA6 PRO 37 HD3 -0.33 0.26 0.25 -0.04 3.65 3.80 1wvoA6 PRO 38 HA 0.06 0.11 0.35 -0.51 4.44 4.46 1wvoA6 PRO 38 HB2 0.03 0.02 -0.08 -0.04 2.28 2.20 1wvoA6 PRO 38 HB3 0.03 0.02 -0.12 -0.04 2.02 1.90 1wvoA6 PRO 38 HG2 0.02 -0.03 0.01 -0.04 2.03 1.98 1wvoA6 PRO 38 HG3 0.01 0.20 -0.17 -0.04 2.03 2.03 1wvoA6 PRO 38 HD2 -0.01 0.02 0.24 -0.04 3.68 3.89 1wvoA6 PRO 38 HD3 0.01 0.34 0.26 -0.04 3.65 4.21 1wvoA6 GLU 39 H 0.02 0.17 -0.14 -0.55 8.60 8.10 1wvoA6 GLU 39 HA 0.09 0.12 0.38 -0.75 4.29 4.13 1wvoA6 GLU 39 HB2 0.03 0.03 0.07 -0.04 2.09 2.18 1wvoA6 GLU 39 HB3 0.02 -0.03 0.04 -0.04 1.99 1.98 1wvoA6 GLU 39 HG2 0.02 0.01 -0.03 -0.04 2.34 2.31 1wvoA6 GLU 39 HG3 0.05 0.01 -0.14 -0.04 2.34 2.21 1wvoA6 ASP 40 H 0.05 0.13 -0.34 -0.55 8.40 7.69 1wvoA6 ASP 40 HA 0.17 0.11 0.41 -0.75 4.63 4.56 1wvoA6 ASP 40 HB2 -0.02 0.11 -0.01 -0.04 2.71 2.75 1wvoA6 ASP 40 HB3 0.29 -0.02 0.08 -0.04 2.70 3.01 1wvoA6 ILE 41 H 0.15 0.38 -0.72 -0.55 8.25 7.51 1wvoA6 ILE 41 HA 0.10 0.02 0.23 -0.75 4.18 3.78 1wvoA6 ILE 41 HB 0.04 0.07 0.08 -0.04 1.89 2.04 1wvoA6 ILE 41 HG12 -0.14 -0.05 -0.15 -0.04 1.49 1.11 1wvoA6 ILE 41 HG13 -0.03 -0.02 -0.02 -0.04 1.21 1.09 1wvoA6 ILE 41 HG23 -0.15 0.01 -0.06 -0.04 0.93 0.68 1wvoA6 ILE 41 HD13 -0.07 0.00 -0.14 -0.04 0.88 0.64 1wvoA6 PHE 42 H 0.29 0.22 -0.38 -0.55 8.34 7.92 1wvoA6 PHE 42 HA 0.02 0.03 0.32 -0.75 4.62 4.24 1wvoA6 PHE 42 HB2 0.04 0.02 0.01 -0.04 3.15 3.18 1wvoA6 PHE 42 HB3 0.03 0.04 -0.02 -0.04 3.06 3.08 1wvoA6 PHE 42 HD2 0.03 0.07 0.03 -0.04 7.28 7.37 1wvoA6 PHE 42 HE2 0.02 0.00 -0.00 -0.04 7.38 7.35 1wvoA6 PHE 42 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 1wvoA6 ASN 43 H 0.20 0.46 -0.33 -0.55 8.53 8.32 1wvoA6 ASN 43 HA 0.14 0.09 0.42 -0.75 4.76 4.66 1wvoA6 ASN 43 HB2 0.17 0.08 0.04 -0.04 2.88 3.13 1wvoA6 ASN 43 HB3 0.12 -0.03 -0.06 -0.04 2.79 2.77 1wvoA6 ASN 43 HD21 0.21 0.25 0.14 -0.04 7.03 7.59 1wvoA6 ASN 43 HD22 0.13 -0.04 -0.01 -0.04 7.74 7.78 1wvoA6 LEU 44 H -0.03 0.22 -0.21 -0.55 8.37 7.80 1wvoA6 LEU 44 HA -0.24 0.02 0.40 -0.75 4.35 3.77 1wvoA6 LEU 44 HB2 -0.15 0.16 0.05 -0.04 1.64 1.66 1wvoA6 LEU 44 HB3 -0.19 -0.05 -0.14 -0.04 1.64 1.21 1wvoA6 LEU 44 HG -0.83 -0.01 -0.10 -0.04 1.64 0.65 1wvoA6 LEU 44 HD13 -0.25 -0.01 -0.13 -0.04 0.93 0.49 1wvoA6 LEU 44 HD23 -0.51 -0.01 -0.12 -0.04 0.89 0.21 1wvoA6 VAL 45 H -0.06 0.40 -0.29 -0.55 8.24 7.74 1wvoA6 VAL 45 HA -0.07 -0.08 0.17 -0.75 4.13 3.39 1wvoA6 VAL 45 HB -0.05 0.11 0.09 -0.04 2.12 2.22 1wvoA6 VAL 45 HG13 -0.04 -0.03 -0.05 -0.04 0.97 0.81 1wvoA6 VAL 45 HG23 -0.14 -0.02 -0.23 -0.04 0.95 0.52 1wvoA6 GLY 46 H -0.08 0.20 0.32 -0.55 8.43 8.33 1wvoA6 GLY 46 HA2 -0.01 -0.02 0.37 -0.51 4.01 3.84 1wvoA6 GLY 46 HA3 0.03 0.12 0.74 -0.51 4.01 4.39 1wvoA6 LYS 47 H -0.22 0.56 0.13 -0.55 8.42 8.34 1wvoA6 LYS 47 HA -0.36 0.07 0.56 -0.75 4.32 3.84 1wvoA6 LYS 47 HB2 -0.24 0.06 0.13 -0.04 1.87 1.78 1wvoA6 LYS 47 HB3 -0.23 -0.11 0.14 -0.04 1.79 1.55 1wvoA6 LYS 47 HG2 -1.09 -0.06 0.00 -0.04 1.46 0.27 1wvoA6 LYS 47 HG3 -0.56 0.28 0.04 -0.04 1.46 1.17 1wvoA6 LYS 47 HD2 -0.25 -0.08 -0.05 -0.04 1.69 1.28 1wvoA6 LYS 47 HD3 -0.18 0.03 -0.00 -0.04 1.68 1.48 1wvoA6 LYS 47 HE2 -0.03 -0.07 -0.04 -0.04 2.99 2.81 1wvoA6 LYS 47 HE3 -0.08 0.25 -0.23 -0.04 2.99 2.89 1wvoA6 LYS 48 H -0.10 0.05 0.21 -0.55 8.42 8.03 1wvoA6 LYS 48 HA -0.05 0.32 0.79 -0.75 4.32 4.62 1wvoA6 LYS 48 HB2 -0.02 -0.02 0.03 -0.04 1.87 1.82 1wvoA6 LYS 48 HB3 -0.02 -0.07 -0.06 -0.04 1.79 1.60 1wvoA6 LYS 48 HG2 -0.01 -0.03 -0.11 -0.04 1.46 1.27 1wvoA6 LYS 48 HG3 -0.02 0.01 -0.27 -0.04 1.46 1.14 1wvoA6 LYS 48 HD2 -0.01 0.13 -0.45 -0.04 1.69 1.32 1wvoA6 LYS 48 HD3 -0.02 -0.04 -0.25 -0.04 1.68 1.34 1wvoA6 LYS 48 HE2 -0.00 0.05 -0.02 -0.04 2.99 2.97 1wvoA6 LYS 48 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.87 1wvoA6 VAL 49 H -0.04 0.49 0.22 -0.55 8.24 8.36 1wvoA6 VAL 49 HA -0.05 0.30 0.86 -0.75 4.13 4.49 1wvoA6 VAL 49 HB -0.03 0.16 0.13 -0.04 2.12 2.33 1wvoA6 VAL 49 HG13 -0.05 0.01 0.02 -0.04 0.97 0.91 1wvoA6 VAL 49 HG23 -0.03 -0.04 -0.02 -0.04 0.95 0.82 1wvoA6 LEU 50 H -0.03 0.63 0.14 -0.55 8.37 8.57 1wvoA6 LEU 50 HA -0.01 0.06 0.54 -0.75 4.35 4.18 1wvoA6 LEU 50 HB2 -0.01 0.03 -0.05 -0.04 1.64 1.57 1wvoA6 LEU 50 HB3 -0.01 -0.02 0.01 -0.04 1.64 1.58 1wvoA6 LEU 50 HG -0.02 -0.06 -0.53 -0.04 1.64 0.99 1wvoA6 LEU 50 HD13 -0.01 0.04 -0.17 -0.04 0.93 0.75 1wvoA6 LEU 50 HD23 -0.01 -0.02 -0.14 -0.04 0.89 0.67 1wvoA6 VAL 51 H -0.02 0.27 -0.01 -0.55 8.24 7.94 1wvoA6 VAL 51 HA -0.01 0.09 0.61 -0.75 4.13 4.07 1wvoA6 VAL 51 HB -0.01 -0.01 0.12 -0.04 2.12 2.18 1wvoA6 VAL 51 HG13 -0.01 0.01 -0.14 -0.04 0.97 0.79 1wvoA6 VAL 51 HG23 -0.01 0.02 -0.11 -0.04 0.95 0.80 1wvoA6 THR 52 H -0.01 0.10 0.15 -0.55 8.28 7.98 1wvoA6 THR 52 HA -0.01 0.20 0.65 -0.75 4.39 4.47 1wvoA6 THR 52 HB -0.01 -0.01 0.13 -0.04 4.32 4.39 1wvoA6 THR 52 HG23 -0.01 0.02 -0.16 -0.04 1.22 1.03 1wvoA6 VAL 53 H -0.01 0.78 0.34 -0.55 8.24 8.80 1wvoA6 VAL 53 HA -0.01 0.11 0.78 -0.75 4.13 4.25 1wvoA6 VAL 53 HB -0.02 -0.02 0.17 -0.04 2.12 2.21 1wvoA6 VAL 53 HG13 -0.02 0.03 -0.01 -0.04 0.97 0.94 1wvoA6 VAL 53 HG23 -0.02 0.05 -0.07 -0.04 0.95 0.86 1wvoA6 GLU 54 H -0.01 0.14 0.12 -0.55 8.60 8.31 1wvoA6 GLU 54 HA -0.01 0.11 0.80 -0.75 4.29 4.44 1wvoA6 GLU 54 HB2 -0.01 0.01 0.02 -0.04 2.09 2.07 1wvoA6 GLU 54 HB3 -0.01 0.05 0.05 -0.04 1.99 2.04 1wvoA6 GLU 54 HG2 -0.01 0.02 -0.07 -0.04 2.34 2.24 1wvoA6 GLU 54 HG3 -0.01 -0.02 -0.33 -0.04 2.34 1.95 1wvoA6 GLU 55 H -0.01 0.10 0.02 -0.55 8.60 8.17 1wvoA6 GLU 55 HA -0.01 0.10 0.04 -0.75 4.29 3.67 1wvoA6 GLU 55 HB2 -0.01 -0.11 -0.01 -0.04 2.09 1.92 1wvoA6 GLU 55 HB3 -0.01 -0.02 0.07 -0.04 1.99 1.99 1wvoA6 GLU 55 HG2 -0.01 0.03 -0.29 -0.04 2.34 2.04 1wvoA6 GLU 55 HG3 -0.01 0.20 -0.19 -0.04 2.34 2.30 1wvoA6 ASP 56 H -0.01 0.60 0.15 -0.55 8.40 8.60 1wvoA6 ASP 56 HA -0.01 0.13 0.32 -0.75 4.63 4.32 1wvoA6 ASP 56 HB2 -0.00 -0.04 -0.12 -0.04 2.71 2.51 1wvoA6 ASP 56 HB3 -0.00 0.09 0.06 -0.04 2.70 2.81 1wvoA6 ASP 57 H -0.01 0.34 -0.49 -0.55 8.40 7.70 1wvoA6 ASP 57 HA -0.00 0.09 0.45 -0.75 4.63 4.41 1wvoA6 ASP 57 HB2 -0.01 -0.05 0.02 -0.04 2.71 2.63 1wvoA6 ASP 57 HB3 -0.01 -0.02 -0.04 -0.04 2.70 2.60 1wvoA6 THR 58 H 0.00 0.09 0.15 -0.55 8.28 7.97 1wvoA6 THR 58 HA 0.01 0.22 0.77 -0.75 4.39 4.64 1wvoA6 THR 58 HB 0.01 -0.10 0.12 -0.04 4.32 4.31 1wvoA6 THR 58 HG23 0.03 0.06 -0.08 -0.04 1.22 1.18 1wvoA6 ILE 59 H 0.02 0.37 0.20 -0.55 8.25 8.29 1wvoA6 ILE 59 HA -0.01 0.07 0.50 -0.75 4.18 3.98 1wvoA6 ILE 59 HB 0.01 0.02 -0.04 -0.04 1.89 1.85 1wvoA6 ILE 59 HG12 -0.02 -0.01 -0.18 -0.04 1.49 1.24 1wvoA6 ILE 59 HG13 -0.05 0.01 -0.18 -0.04 1.21 0.96 1wvoA6 ILE 59 HG23 -0.13 -0.01 -0.12 -0.04 0.93 0.63 1wvoA6 ILE 59 HD13 -0.05 0.01 -0.08 -0.04 0.88 0.72 1wvoA6 MET 60 H 0.00 0.27 0.21 -0.55 8.47 8.40 1wvoA6 MET 60 HA 0.15 0.11 0.69 -0.75 4.52 4.71 1wvoA6 MET 60 HB2 0.03 0.03 0.00 -0.04 2.15 2.17 1wvoA6 MET 60 HB3 0.05 -0.07 0.05 -0.04 2.03 2.02 1wvoA6 MET 60 HG2 0.04 0.14 -0.41 -0.04 2.63 2.36 1wvoA6 MET 60 HG3 0.03 0.03 -0.06 -0.04 2.56 2.52 1wvoA6 MET 60 HE3 0.02 0.01 0.01 -0.04 2.10 2.10 1wvoA6 GLU 61 H 0.16 0.22 0.12 -0.55 8.60 8.56 1wvoA6 GLU 61 HA 0.03 0.11 0.38 -0.75 4.29 4.05 1wvoA6 GLU 61 HB2 0.13 0.04 0.08 -0.04 2.09 2.30 1wvoA6 GLU 61 HB3 0.23 -0.01 0.11 -0.04 1.99 2.28 1wvoA6 GLU 61 HG2 0.07 0.02 0.01 -0.04 2.34 2.40 1wvoA6 GLU 61 HG3 0.06 -0.03 0.05 -0.04 2.34 2.39 1wvoA6 GLU 62 H 0.04 0.07 -0.18 -0.55 8.60 7.98 1wvoA6 GLU 62 HA 0.01 0.15 0.39 -0.75 4.29 4.09 1wvoA6 GLU 62 HB2 0.01 0.02 0.11 -0.04 2.09 2.19 1wvoA6 GLU 62 HB3 0.02 0.12 0.07 -0.04 1.99 2.16 1wvoA6 GLU 62 HG2 0.02 -0.17 -0.07 -0.04 2.34 2.08 1wvoA6 GLU 62 HG3 0.01 0.02 -0.22 -0.04 2.34 2.11 1wvoA6 LEU 63 H -0.01 0.30 -0.65 -0.55 8.37 7.46 1wvoA6 LEU 63 HA -0.01 0.12 0.74 -0.75 4.35 4.45 1wvoA6 LEU 63 HB2 -0.03 0.06 0.10 -0.04 1.64 1.72 1wvoA6 LEU 63 HB3 -0.02 -0.04 0.17 -0.04 1.64 1.71 1wvoA6 LEU 63 HG 0.00 -0.11 -0.10 -0.04 1.64 1.39 1wvoA6 LEU 63 HD13 -0.00 -0.03 0.04 -0.04 0.93 0.90 1wvoA6 LEU 63 HD23 -0.00 0.04 -0.13 -0.04 0.89 0.75 1wvoA6 VAL 64 H -0.03 0.42 -0.13 -0.55 8.24 7.95 1wvoA6 VAL 64 HA -0.06 0.27 0.95 -0.75 4.13 4.54 1wvoA6 VAL 64 HB -0.12 -0.03 0.09 -0.04 2.12 2.01 1wvoA6 VAL 64 HG13 -0.13 -0.01 -0.21 -0.04 0.97 0.58 1wvoA6 VAL 64 HG23 -0.12 0.02 0.03 -0.04 0.95 0.83 1wvoA6 ASP 65 H -0.05 0.35 0.25 -0.55 8.40 8.39 1wvoA6 ASP 65 HA -0.00 0.07 0.37 -0.75 4.63 4.32 1wvoA6 ASP 65 HB2 0.02 -0.03 0.08 -0.04 2.71 2.74 1wvoA6 ASP 65 HB3 -0.01 0.06 0.11 -0.04 2.70 2.81 1wvoA6 ASN 66 H 0.02 0.15 0.10 -0.55 8.53 8.25 1wvoA6 ASN 66 HA 0.05 0.13 0.79 -0.75 4.76 4.96 1wvoA6 ASN 66 HB2 0.03 0.02 0.11 -0.04 2.88 3.00 1wvoA6 ASN 66 HB3 0.02 0.02 0.11 -0.04 2.79 2.89 1wvoA6 ASN 66 HD21 0.02 0.46 0.20 -0.04 7.03 7.67 1wvoA6 ASN 66 HD22 0.02 -0.06 0.09 -0.04 7.74 7.75 1wvoA6 HIS 67 H 0.12 0.45 0.04 -0.55 8.41 8.47 1wvoA6 HIS 67 HA -0.00 0.05 0.29 -0.75 4.63 4.22 1wvoA6 HIS 67 HB2 -0.01 0.05 0.05 -0.04 3.26 3.32 1wvoA6 HIS 67 HB3 0.01 -0.02 -0.03 -0.04 3.20 3.11 1wvoA6 HIS 67 HD2 -0.00 -0.05 -0.02 -0.04 6.97 6.85 1wvoA6 HIS 67 HE1 0.01 0.08 -0.07 -0.04 7.75 7.72 1wvoA6 GLY 68 H 0.07 0.04 -0.60 -0.55 8.43 7.39 1wvoA6 GLY 68 HA2 -0.01 0.15 0.52 -0.51 4.01 4.15 1wvoA6 GLY 68 HA3 0.02 -0.01 0.23 -0.51 4.01 3.74 1wvoA6 LYS 69 H 0.01 0.16 0.09 -0.55 8.42 8.13 1wvoA6 LYS 69 HA 0.01 0.12 0.71 -0.75 4.32 4.41 1wvoA6 LYS 69 HB2 0.00 0.01 0.09 -0.04 1.87 1.93 1wvoA6 LYS 69 HB3 0.00 -0.03 0.20 -0.04 1.79 1.92 1wvoA6 LYS 69 HG2 0.01 0.04 -0.24 -0.04 1.46 1.22 1wvoA6 LYS 69 HG3 0.00 0.02 0.02 -0.04 1.46 1.47 1wvoA6 LYS 69 HD2 0.00 -0.00 0.01 -0.04 1.69 1.65 1wvoA6 LYS 69 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 1wvoA6 LYS 69 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1wvoA6 LYS 69 HE3 0.00 -0.01 -0.07 -0.04 2.99 2.87 1wvoA6 LYS 70 H 0.01 0.25 0.17 -0.55 8.42 8.30 1wvoA6 LYS 70 HA 0.02 0.17 0.76 -0.75 4.32 4.52 1wvoA6 LYS 70 HB2 0.02 -0.04 0.15 -0.04 1.87 1.96 1wvoA6 LYS 70 HB3 0.03 0.01 -0.14 -0.04 1.79 1.64 1wvoA6 LYS 70 HG2 0.02 0.01 -0.11 -0.04 1.46 1.35 1wvoA6 LYS 70 HG3 0.02 0.02 -0.15 -0.04 1.46 1.31 1wvoA6 LYS 70 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.61 1wvoA6 LYS 70 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 1wvoA6 LYS 70 HE2 0.02 0.03 0.07 -0.04 2.99 3.07 1wvoA6 LYS 70 HE3 0.02 0.03 0.02 -0.04 2.99 3.02 1wvoA6 ILE 71 H 0.01 0.16 0.14 -0.55 8.25 8.01 1wvoA6 ILE 71 HA 0.01 0.19 0.79 -0.75 4.18 4.41 1wvoA6 ILE 71 HB 0.01 0.01 0.01 -0.04 1.89 1.88 1wvoA6 ILE 71 HG12 0.01 -0.06 -0.27 -0.04 1.49 1.13 1wvoA6 ILE 71 HG13 0.01 0.01 -0.05 -0.04 1.21 1.14 1wvoA6 ILE 71 HG23 0.01 0.04 0.07 -0.04 0.93 1.01 1wvoA6 ILE 71 HD13 0.01 0.05 -0.06 -0.04 0.88 0.84 1wvoA6 LYS 72 H 0.01 0.12 0.12 -0.55 8.42 8.11 1wvoA6 LYS 72 HA 0.01 0.08 0.52 -0.75 4.32 4.17 1wvoA6 LYS 72 HB2 0.01 0.02 0.05 -0.04 1.87 1.91 1wvoA6 LYS 72 HB3 0.01 0.03 0.13 -0.04 1.79 1.91 1wvoA6 LYS 72 HG2 0.01 -0.02 0.16 -0.04 1.46 1.56 1wvoA6 LYS 72 HG3 0.01 -0.01 0.17 -0.04 1.46 1.59 1wvoA6 LYS 72 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 1wvoA6 LYS 72 HD3 0.00 0.02 0.05 -0.04 1.68 1.71 1wvoA6 LYS 72 HE2 0.00 0.00 0.05 -0.04 2.99 3.00 1wvoA6 LYS 72 HE3 0.00 -0.01 0.05 -0.04 2.99 2.99 1wvoA6 SER 73 H 0.01 0.33 0.29 -0.55 8.46 8.55 1wvoA6 SER 73 HA 0.01 0.06 0.57 -0.75 4.49 4.38 1wvoA6 SER 73 HB2 0.01 0.08 -0.24 -0.04 3.95 3.76 1wvoA6 SER 73 HB3 0.02 0.06 -0.01 -0.04 3.93 3.96 1wvoA6 SER 74 H 0.01 0.15 0.13 -0.55 8.46 8.21 1wvoA6 SER 74 HA 0.01 0.18 0.53 -0.75 4.49 4.45 1wvoA6 SER 74 HB2 0.01 0.05 0.05 -0.04 3.95 4.02 1wvoA6 SER 74 HB3 0.01 0.02 0.05 -0.04 3.93 3.97 1wvoA6 GLY 75 H 0.02 -0.02 -0.22 -0.55 8.43 7.66 1wvoA6 GLY 75 HA2 0.02 0.01 0.30 -0.51 4.01 3.83 1wvoA6 GLY 75 HA3 0.03 0.04 0.31 -0.51 4.01 3.87 1wvoA6 PRO 76 HA 0.01 0.11 0.31 -0.51 4.44 4.36 1wvoA6 PRO 76 HB2 0.01 0.03 -0.03 -0.04 2.28 2.25 1wvoA6 PRO 76 HB3 0.01 0.01 0.05 -0.04 2.02 2.05 1wvoA6 PRO 76 HG2 0.01 0.02 0.05 -0.04 2.03 2.06 1wvoA6 PRO 76 HG3 0.01 0.03 0.03 -0.04 2.03 2.06 1wvoA6 PRO 76 HD2 0.01 0.06 0.15 -0.04 3.68 3.86 1wvoA6 PRO 76 HD3 0.01 -0.00 -0.06 -0.04 3.65 3.55 1wvoA6 SER 77 H 0.01 0.13 -0.15 -0.55 8.46 7.90 1wvoA6 SER 77 HA 0.00 0.17 0.53 -0.75 4.49 4.44 1wvoA6 SER 77 HB2 -0.00 -0.04 0.10 -0.04 3.95 3.97 1wvoA6 SER 77 HB3 0.00 0.13 -0.09 -0.04 3.93 3.93 1wvoA6 SER 78 H -0.01 0.33 0.12 -0.55 8.46 8.35 1wvoA6 SER 78 HA -0.01 0.06 0.49 -0.75 4.49 4.27 1wvoA6 SER 78 HB2 -0.06 0.01 -0.03 -0.04 3.95 3.83 1wvoA6 SER 78 HB3 -0.04 0.01 0.10 -0.04 3.93 3.96 1wvoA6 GLY 79 H -0.02 0.13 0.02 -0.55 8.43 8.02 1wvoA6 GLY 79 HA2 -0.01 0.06 0.19 -0.51 4.01 3.74 1wvoA6 GLY 79 HA3 -0.02 0.13 0.27 -0.51 4.01 3.88