============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 15 0.840 1.662 11.493 -16.165 -99.200 -91.000 HIS 20 0.900 -6.457 -0.857 -16.815 -99.200 -91.000 TYR 21 0.840 -0.068 0.638 -9.819 -99.200 -91.000 HIS 68 0.900 -12.171 -5.980 2.850 -99.200 -91.000 PHE 90 1.000 3.269 -5.188 10.252 -99.200 -91.000 HIS 97 0.900 2.467 11.695 10.152 -99.200 -91.000 PHE 102 1.000 -2.613 1.971 3.720 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1va8A11 GLY 1 HA2 -0.00 -0.05 0.17 -0.51 4.01 3.63 1va8A11 GLY 1 HA3 0.00 -0.04 0.16 -0.51 4.01 3.62 1va8A11 SER 2 H -0.00 0.23 0.17 -0.55 8.46 8.32 1va8A11 SER 2 HA 0.00 0.12 0.62 -0.75 4.49 4.48 1va8A11 SER 2 HB2 -0.00 -0.07 0.16 -0.04 3.95 4.00 1va8A11 SER 2 HB3 -0.00 0.07 -0.21 -0.04 3.93 3.75 1va8A11 SER 3 H 0.00 0.10 0.15 -0.55 8.46 8.16 1va8A11 SER 3 HA 0.00 0.11 0.59 -0.75 4.49 4.44 1va8A11 SER 3 HB2 0.00 -0.01 0.12 -0.04 3.95 4.02 1va8A11 SER 3 HB3 0.00 0.09 0.02 -0.04 3.93 4.00 1va8A11 GLY 4 H 0.00 0.06 0.11 -0.55 8.43 8.06 1va8A11 GLY 4 HA2 -0.00 0.13 0.62 -0.51 4.01 4.25 1va8A11 GLY 4 HA3 -0.00 0.00 0.31 -0.51 4.01 3.82 1va8A11 SER 5 H 0.00 0.04 0.16 -0.55 8.46 8.12 1va8A11 SER 5 HA -0.00 0.06 0.35 -0.75 4.49 4.15 1va8A11 SER 5 HB2 0.00 -0.04 0.08 -0.04 3.95 3.95 1va8A11 SER 5 HB3 0.00 0.06 0.13 -0.04 3.93 4.07 1va8A11 SER 6 H 0.00 0.28 0.26 -0.55 8.46 8.45 1va8A11 SER 6 HA 0.00 0.09 0.47 -0.75 4.49 4.30 1va8A11 SER 6 HB2 0.00 0.23 -0.26 -0.04 3.95 3.88 1va8A11 SER 6 HB3 0.00 -0.03 -0.09 -0.04 3.93 3.76 1va8A11 GLY 7 H 0.00 0.19 0.05 -0.55 8.43 8.13 1va8A11 GLY 7 HA2 0.00 0.20 0.89 -0.51 4.01 4.59 1va8A11 GLY 7 HA3 0.00 -0.00 0.34 -0.51 4.01 3.84 1va8A11 PRO 8 HA 0.00 0.10 0.49 -0.51 4.44 4.51 1va8A11 PRO 8 HB2 -0.00 0.06 0.12 -0.04 2.28 2.42 1va8A11 PRO 8 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 1va8A11 PRO 8 HG2 -0.00 0.07 -0.02 -0.04 2.03 2.04 1va8A11 PRO 8 HG3 -0.00 0.03 0.00 -0.04 2.03 2.02 1va8A11 PRO 8 HD2 0.00 0.11 0.11 -0.04 3.68 3.86 1va8A11 PRO 8 HD3 0.00 0.15 -0.12 -0.04 3.65 3.64 1va8A11 ILE 9 H 0.00 0.07 0.14 -0.55 8.25 7.92 1va8A11 ILE 9 HA 0.01 0.09 0.53 -0.75 4.18 4.05 1va8A11 ILE 9 HB 0.00 -0.02 0.11 -0.04 1.89 1.94 1va8A11 ILE 9 HG12 0.00 0.03 0.04 -0.04 1.49 1.53 1va8A11 ILE 9 HG13 0.00 -0.05 0.05 -0.04 1.21 1.17 1va8A11 ILE 9 HG23 0.00 -0.00 -0.03 -0.04 0.93 0.86 1va8A11 ILE 9 HD13 0.00 0.00 0.04 -0.04 0.88 0.88 1va8A11 THR 10 H 0.01 0.18 0.20 -0.55 8.28 8.12 1va8A11 THR 10 HA 0.00 0.18 0.87 -0.75 4.39 4.69 1va8A11 THR 10 HB 0.02 -0.01 -0.04 -0.04 4.32 4.25 1va8A11 THR 10 HG23 -0.01 0.00 -0.04 -0.04 1.22 1.13 1va8A11 ASP 11 H -0.01 0.18 0.09 -0.55 8.40 8.12 1va8A11 ASP 11 HA 0.01 0.10 0.53 -0.75 4.63 4.53 1va8A11 ASP 11 HB2 -0.00 0.04 0.01 -0.04 2.71 2.72 1va8A11 ASP 11 HB3 -0.01 0.04 0.08 -0.04 2.70 2.77 1va8A11 GLU 12 H 0.05 0.26 0.16 -0.55 8.60 8.52 1va8A11 GLU 12 HA 0.22 0.11 0.49 -0.75 4.29 4.35 1va8A11 GLU 12 HB2 0.12 -0.00 0.19 -0.04 2.09 2.35 1va8A11 GLU 12 HB3 0.09 0.04 0.09 -0.04 1.99 2.17 1va8A11 GLU 12 HG2 0.04 0.05 0.14 -0.04 2.34 2.53 1va8A11 GLU 12 HG3 0.05 -0.00 0.07 -0.04 2.34 2.41 1va8A11 ARG 13 H 0.04 0.57 -0.60 -0.55 8.46 7.91 1va8A11 ARG 13 HA 0.21 0.10 0.64 -0.75 4.34 4.54 1va8A11 ARG 13 HB2 0.03 0.03 0.11 -0.04 1.90 2.03 1va8A11 ARG 13 HB3 0.05 0.08 -0.09 -0.04 1.80 1.80 1va8A11 ARG 13 HG2 0.02 -0.15 -0.29 -0.04 1.67 1.21 1va8A11 ARG 13 HG3 0.00 0.05 0.06 -0.04 1.67 1.74 1va8A11 ARG 13 HD2 0.00 0.03 -0.02 -0.04 3.22 3.19 1va8A11 ARG 13 HD3 0.01 0.03 -0.10 -0.04 3.22 3.13 1va8A11 VAL 14 H -0.24 0.06 0.06 -0.55 8.24 7.58 1va8A11 VAL 14 HA -0.09 0.19 0.63 -0.75 4.13 4.11 1va8A11 VAL 14 HB -0.37 -0.01 0.04 -0.04 2.12 1.74 1va8A11 VAL 14 HG13 -0.11 -0.00 0.12 -0.04 0.97 0.93 1va8A11 VAL 14 HG23 -0.11 0.02 -0.26 -0.04 0.95 0.55 1va8A11 TYR 15 H 0.19 0.01 0.09 -0.55 8.29 8.03 1va8A11 TYR 15 HA 0.01 0.18 0.79 -0.75 4.56 4.78 1va8A11 TYR 15 HB2 0.00 0.09 -0.05 -0.04 3.06 3.06 1va8A11 TYR 15 HB3 0.01 -0.01 0.03 -0.04 2.98 2.97 1va8A11 TYR 15 HD2 -0.00 0.02 -0.03 -0.04 7.15 7.10 1va8A11 TYR 15 HE2 -0.01 -0.01 -0.21 -0.04 6.85 6.58 1va8A11 GLU 16 H 0.14 0.08 0.03 -0.55 8.60 8.31 1va8A11 GLU 16 HA 0.07 0.17 0.46 -0.75 4.29 4.24 1va8A11 GLU 16 HB2 0.06 0.03 0.10 -0.04 2.09 2.25 1va8A11 GLU 16 HB3 0.08 0.06 0.14 -0.04 1.99 2.22 1va8A11 GLU 16 HG2 0.06 -0.02 0.07 -0.04 2.34 2.41 1va8A11 GLU 16 HG3 0.04 0.07 0.01 -0.04 2.34 2.42 1va8A11 SER 17 H 0.09 0.10 0.07 -0.55 8.46 8.17 1va8A11 SER 17 HA 0.22 0.04 0.37 -0.75 4.49 4.37 1va8A11 SER 17 HB2 0.11 -0.03 -0.01 -0.04 3.95 3.98 1va8A11 SER 17 HB3 0.09 0.01 0.06 -0.04 3.93 4.04 1va8A11 ILE 18 H 0.31 0.11 0.13 -0.55 8.25 8.25 1va8A11 ILE 18 HA 0.07 0.18 0.53 -0.75 4.18 4.20 1va8A11 ILE 18 HB 0.03 -0.05 -0.09 -0.04 1.89 1.74 1va8A11 ILE 18 HG12 0.02 0.10 -0.00 -0.04 1.49 1.57 1va8A11 ILE 18 HG13 -0.08 -0.00 -0.03 -0.04 1.21 1.06 1va8A11 ILE 18 HG23 -0.00 -0.01 -0.04 -0.04 0.93 0.84 1va8A11 ILE 18 HD13 -0.04 -0.00 -0.12 -0.04 0.88 0.68 1va8A11 GLY 19 H 0.36 -0.01 -0.16 -0.55 8.43 8.07 1va8A11 GLY 19 HA2 0.04 0.08 0.34 -0.51 4.01 3.96 1va8A11 GLY 19 HA3 0.16 0.20 0.56 -0.51 4.01 4.42 1va8A11 HIS 20 H 0.36 0.43 -0.05 -0.55 8.41 8.61 1va8A11 HIS 20 HA 0.07 0.41 0.47 -0.75 4.63 4.82 1va8A11 HIS 20 HB2 0.03 -0.03 0.17 -0.04 3.26 3.39 1va8A11 HIS 20 HB3 0.03 -0.04 0.10 -0.04 3.20 3.25 1va8A11 HIS 20 HD2 0.02 -0.02 0.10 -0.04 6.97 7.02 1va8A11 HIS 20 HE1 0.00 -0.02 0.01 -0.04 7.75 7.70 1va8A11 TYR 21 H 0.29 0.55 -0.05 -0.55 8.29 8.53 1va8A11 TYR 21 HA 0.02 -0.00 0.23 -0.75 4.56 4.06 1va8A11 TYR 21 HB2 -0.00 0.02 -0.02 -0.04 3.06 3.02 1va8A11 TYR 21 HB3 0.00 0.02 0.03 -0.04 2.98 2.99 1va8A11 TYR 21 HD2 0.01 -0.01 -0.24 -0.04 7.15 6.88 1va8A11 TYR 21 HE2 0.01 -0.20 -0.02 -0.04 6.85 6.61 1va8A11 GLY 22 H 0.05 0.36 0.31 -0.55 8.43 8.61 1va8A11 GLY 22 HA2 0.03 0.02 0.34 -0.51 4.01 3.88 1va8A11 GLY 22 HA3 0.03 0.05 0.45 -0.51 4.01 4.03 1va8A11 GLY 23 H 0.09 0.20 -0.07 -0.55 8.43 8.10 1va8A11 GLY 23 HA2 0.10 -0.01 0.35 -0.51 4.01 3.94 1va8A11 GLY 23 HA3 0.05 0.06 0.42 -0.51 4.01 4.03 1va8A11 GLU 24 H 0.04 0.66 -0.49 -0.55 8.60 8.27 1va8A11 GLU 24 HA -0.01 0.03 0.24 -0.75 4.29 3.80 1va8A11 GLU 24 HB2 0.03 0.15 0.06 -0.04 2.09 2.29 1va8A11 GLU 24 HB3 0.02 -0.01 -0.07 -0.04 1.99 1.89 1va8A11 GLU 24 HG2 -0.01 -0.00 0.06 -0.04 2.34 2.35 1va8A11 GLU 24 HG3 -0.01 0.01 0.08 -0.04 2.34 2.38 1va8A11 THR 25 H -0.05 0.20 0.09 -0.55 8.28 7.97 1va8A11 THR 25 HA -0.14 0.16 0.75 -0.75 4.39 4.41 1va8A11 THR 25 HB -0.14 0.01 -0.08 -0.04 4.32 4.07 1va8A11 THR 25 HG23 -0.37 0.08 -0.14 -0.04 1.22 0.75 1va8A11 VAL 26 H -0.17 0.43 0.20 -0.55 8.24 8.15 1va8A11 VAL 26 HA -0.15 0.17 0.88 -0.75 4.13 4.27 1va8A11 VAL 26 HB -0.45 -0.01 -0.17 -0.04 2.12 1.45 1va8A11 VAL 26 HG13 -0.25 0.01 -0.18 -0.04 0.97 0.51 1va8A11 VAL 26 HG23 -1.13 -0.03 0.09 -0.04 0.95 -0.16 1va8A11 LYS 27 H -0.10 0.44 0.22 -0.55 8.42 8.42 1va8A11 LYS 27 HA -0.07 0.08 0.91 -0.75 4.32 4.49 1va8A11 LYS 27 HB2 -0.07 -0.05 0.14 -0.04 1.87 1.85 1va8A11 LYS 27 HB3 -0.05 0.06 0.23 -0.04 1.79 1.99 1va8A11 LYS 27 HG2 -0.04 0.05 0.07 -0.04 1.46 1.50 1va8A11 LYS 27 HG3 -0.05 -0.04 0.04 -0.04 1.46 1.36 1va8A11 LYS 27 HD2 -0.07 -0.05 -0.01 -0.04 1.69 1.52 1va8A11 LYS 27 HD3 -0.05 0.02 -0.11 -0.04 1.68 1.50 1va8A11 LYS 27 HE2 -0.04 0.03 -0.02 -0.04 2.99 2.92 1va8A11 LYS 27 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.90 1va8A11 ILE 28 H -0.05 0.14 0.20 -0.55 8.25 7.99 1va8A11 ILE 28 HA -0.00 0.31 0.84 -0.75 4.18 4.57 1va8A11 ILE 28 HB -0.00 0.01 0.08 -0.04 1.89 1.93 1va8A11 ILE 28 HG12 -0.01 -0.07 -0.07 -0.04 1.49 1.31 1va8A11 ILE 28 HG13 -0.09 -0.01 -0.17 -0.04 1.21 0.90 1va8A11 ILE 28 HG23 0.03 -0.03 -0.16 -0.04 0.93 0.73 1va8A11 ILE 28 HD13 -0.08 0.00 -0.03 -0.04 0.88 0.73 1va8A11 VAL 29 H 0.09 0.45 0.25 -0.55 8.24 8.48 1va8A11 VAL 29 HA 0.04 0.11 0.74 -0.75 4.13 4.26 1va8A11 VAL 29 HB 0.03 -0.06 -0.06 -0.04 2.12 1.98 1va8A11 VAL 29 HG13 -0.01 0.08 -0.05 -0.04 0.97 0.95 1va8A11 VAL 29 HG23 0.06 0.06 -0.01 -0.04 0.95 1.01 1va8A11 ARG 30 H 0.06 0.21 0.09 -0.55 8.46 8.27 1va8A11 ARG 30 HA 0.15 0.36 0.97 -0.75 4.34 5.07 1va8A11 ARG 30 HB2 0.05 0.01 0.10 -0.04 1.90 2.02 1va8A11 ARG 30 HB3 0.06 0.02 -0.17 -0.04 1.80 1.67 1va8A11 ARG 30 HG2 0.05 -0.02 -0.18 -0.04 1.67 1.48 1va8A11 ARG 30 HG3 0.05 -0.10 -0.16 -0.04 1.67 1.42 1va8A11 ARG 30 HD2 0.03 0.03 -0.03 -0.04 3.22 3.21 1va8A11 ARG 30 HD3 0.03 0.03 -0.08 -0.04 3.22 3.16 1va8A11 ILE 31 H 0.23 0.58 0.30 -0.55 8.25 8.81 1va8A11 ILE 31 HA 0.06 0.18 0.96 -0.75 4.18 4.63 1va8A11 ILE 31 HB 0.12 -0.01 0.04 -0.04 1.89 2.00 1va8A11 ILE 31 HG12 -0.01 0.07 -0.08 -0.04 1.49 1.42 1va8A11 ILE 31 HG13 0.01 -0.05 -0.45 -0.04 1.21 0.68 1va8A11 ILE 31 HG23 0.03 0.08 -0.21 -0.04 0.93 0.78 1va8A11 ILE 31 HD13 -0.21 -0.03 -0.11 -0.04 0.88 0.49 1va8A11 GLU 32 H 0.05 0.20 0.10 -0.55 8.60 8.40 1va8A11 GLU 32 HA 0.07 0.03 0.44 -0.75 4.29 4.08 1va8A11 GLU 32 HB2 0.03 0.01 0.16 -0.04 2.09 2.26 1va8A11 GLU 32 HB3 0.03 0.03 -0.02 -0.04 1.99 1.99 1va8A11 GLU 32 HG2 0.04 -0.04 -0.09 -0.04 2.34 2.21 1va8A11 GLU 32 HG3 0.03 0.04 -0.00 -0.04 2.34 2.37 1va8A11 LYS 33 H 0.09 0.47 -0.07 -0.55 8.42 8.36 1va8A11 LYS 33 HA 0.06 0.16 0.90 -0.75 4.32 4.69 1va8A11 LYS 33 HB2 0.14 0.06 -0.01 -0.04 1.87 2.01 1va8A11 LYS 33 HB3 0.12 0.04 0.02 -0.04 1.79 1.93 1va8A11 LYS 33 HG2 0.08 0.09 0.09 -0.04 1.46 1.68 1va8A11 LYS 33 HG3 0.07 -0.07 -0.01 -0.04 1.46 1.42 1va8A11 LYS 33 HD2 0.12 -0.16 -0.10 -0.04 1.69 1.51 1va8A11 LYS 33 HD3 0.18 0.02 -0.10 -0.04 1.68 1.73 1va8A11 LYS 33 HE2 0.10 0.26 -0.05 -0.04 2.99 3.25 1va8A11 LYS 33 HE3 0.08 0.01 -0.29 -0.04 2.99 2.74 1va8A11 ALA 34 H 0.06 0.19 0.24 -0.55 8.40 8.34 1va8A11 ALA 34 HA 0.03 0.22 0.97 -0.75 4.34 4.80 1va8A11 ALA 34 HB3 0.01 0.01 0.05 -0.04 1.41 1.45 1va8A11 ARG 35 H -0.04 0.16 0.16 -0.55 8.46 8.19 1va8A11 ARG 35 HA 0.13 0.34 0.60 -0.75 4.34 4.66 1va8A11 ARG 35 HB2 -0.09 -0.03 0.06 -0.04 1.90 1.80 1va8A11 ARG 35 HB3 -0.09 0.10 0.17 -0.04 1.80 1.94 1va8A11 ARG 35 HG2 -0.75 0.03 -0.04 -0.04 1.67 0.87 1va8A11 ARG 35 HG3 -0.23 -0.08 0.09 -0.04 1.67 1.41 1va8A11 ARG 35 HD2 -0.36 0.04 0.03 -0.04 3.22 2.90 1va8A11 ARG 35 HD3 -0.89 0.03 -0.01 -0.04 3.22 2.31 1va8A11 ASP 36 H 0.02 -0.14 -0.54 -0.55 8.40 7.20 1va8A11 ASP 36 HA 0.03 0.25 0.65 -0.75 4.63 4.81 1va8A11 ASP 36 HB2 0.00 -0.06 -0.20 -0.04 2.71 2.41 1va8A11 ASP 36 HB3 0.01 -0.02 0.04 -0.04 2.70 2.69 1va8A11 ILE 37 H 0.04 0.32 -0.11 -0.55 8.25 7.96 1va8A11 ILE 37 HA 0.02 0.26 1.01 -0.75 4.18 4.72 1va8A11 ILE 37 HB 0.04 -0.31 0.22 -0.04 1.89 1.80 1va8A11 ILE 37 HG12 0.01 0.07 -0.17 -0.04 1.49 1.35 1va8A11 ILE 37 HG13 0.02 -0.05 -0.01 -0.04 1.21 1.12 1va8A11 ILE 37 HG23 0.03 0.05 -0.01 -0.04 0.93 0.96 1va8A11 ILE 37 HD13 0.01 0.03 0.06 -0.04 0.88 0.94 1va8A11 PRO 38 HA 0.02 0.16 0.51 -0.51 4.44 4.62 1va8A11 PRO 38 HB2 -0.01 -0.10 -0.05 -0.04 2.28 2.08 1va8A11 PRO 38 HB3 -0.00 0.06 0.06 -0.04 2.02 2.10 1va8A11 PRO 38 HG2 -0.00 0.06 -0.01 -0.04 2.03 2.04 1va8A11 PRO 38 HG3 -0.00 0.07 0.04 -0.04 2.03 2.10 1va8A11 PRO 38 HD2 0.01 0.11 0.24 -0.04 3.68 4.00 1va8A11 PRO 38 HD3 0.01 0.27 0.24 -0.04 3.65 4.13 1va8A11 LEU 39 H 0.02 0.13 0.16 -0.55 8.37 8.13 1va8A11 LEU 39 HA 0.04 0.13 0.58 -0.75 4.35 4.35 1va8A11 LEU 39 HB2 0.09 0.16 0.09 -0.04 1.64 1.94 1va8A11 LEU 39 HB3 0.04 -0.09 0.19 -0.04 1.64 1.74 1va8A11 LEU 39 HG 0.03 -0.11 -0.19 -0.04 1.64 1.32 1va8A11 LEU 39 HD13 0.10 0.02 -0.06 -0.04 0.93 0.94 1va8A11 LEU 39 HD23 0.19 0.03 -0.02 -0.04 0.89 1.05 1va8A11 GLY 40 H -0.02 0.11 0.08 -0.55 8.43 8.05 1va8A11 GLY 40 HA2 -0.03 0.07 0.24 -0.51 4.01 3.78 1va8A11 GLY 40 HA3 -0.02 0.13 0.37 -0.51 4.01 3.99 1va8A11 ALA 41 H -0.01 0.16 -0.05 -0.55 8.40 7.96 1va8A11 ALA 41 HA -0.01 0.00 0.91 -0.75 4.34 4.49 1va8A11 ALA 41 HB3 -0.01 0.03 -0.11 -0.04 1.41 1.28 1va8A11 THR 42 H 0.02 0.47 0.15 -0.55 8.28 8.37 1va8A11 THR 42 HA 0.13 0.14 0.72 -0.75 4.39 4.63 1va8A11 THR 42 HB 0.04 -0.16 0.07 -0.04 4.32 4.23 1va8A11 THR 42 HG23 0.04 0.04 0.01 -0.04 1.22 1.27 1va8A11 VAL 43 H 0.40 0.30 0.25 -0.55 8.24 8.64 1va8A11 VAL 43 HA 0.07 -0.08 0.93 -0.75 4.13 4.30 1va8A11 VAL 43 HB 0.01 0.07 -0.21 -0.04 2.12 1.95 1va8A11 VAL 43 HG13 0.17 0.08 -0.47 -0.04 0.97 0.72 1va8A11 VAL 43 HG23 -0.27 0.00 -0.19 -0.04 0.95 0.45 1va8A11 ARG 44 H 0.02 1.20 0.32 -0.55 8.46 9.45 1va8A11 ARG 44 HA 0.04 0.14 0.96 -0.75 4.34 4.72 1va8A11 ARG 44 HB2 0.01 0.03 -0.02 -0.04 1.90 1.88 1va8A11 ARG 44 HB3 0.02 0.01 0.03 -0.04 1.80 1.82 1va8A11 ARG 44 HG2 0.04 -0.05 -0.20 -0.04 1.67 1.42 1va8A11 ARG 44 HG3 0.03 0.06 -0.21 -0.04 1.67 1.50 1va8A11 ARG 44 HD2 0.02 0.02 -0.01 -0.04 3.22 3.20 1va8A11 ARG 44 HD3 0.01 0.03 -0.03 -0.04 3.22 3.20 1va8A11 ASN 45 H 0.01 0.17 0.17 -0.55 8.53 8.33 1va8A11 ASN 45 HA -0.03 0.16 0.88 -0.75 4.76 5.01 1va8A11 ASN 45 HB2 -0.02 -0.15 0.15 -0.04 2.88 2.82 1va8A11 ASN 45 HB3 -0.00 0.03 0.21 -0.04 2.79 2.99 1va8A11 ASN 45 HD21 -0.06 -0.06 0.04 -0.04 7.03 6.91 1va8A11 ASN 45 HD22 -0.04 0.32 0.05 -0.04 7.74 8.03 1va8A11 GLU 46 H -0.01 0.73 0.40 -0.55 8.60 9.16 1va8A11 GLU 46 HA -0.00 0.17 0.76 -0.75 4.29 4.46 1va8A11 GLU 46 HB2 -0.00 0.16 0.07 -0.04 2.09 2.27 1va8A11 GLU 46 HB3 -0.00 -0.21 0.06 -0.04 1.99 1.79 1va8A11 GLU 46 HG2 0.00 0.03 -0.05 -0.04 2.34 2.28 1va8A11 GLU 46 HG3 0.00 0.03 -0.01 -0.04 2.34 2.32 1va8A11 MET 47 H -0.00 0.15 0.16 -0.55 8.47 8.23 1va8A11 MET 47 HA -0.00 0.07 0.37 -0.75 4.52 4.20 1va8A11 MET 47 HB2 0.00 -0.11 0.10 -0.04 2.15 2.11 1va8A11 MET 47 HB3 -0.00 0.07 0.01 -0.04 2.03 2.06 1va8A11 MET 47 HG2 0.00 -0.01 0.15 -0.04 2.63 2.73 1va8A11 MET 47 HG3 0.00 0.01 0.08 -0.04 2.56 2.61 1va8A11 MET 47 HE3 0.00 0.00 0.05 -0.04 2.10 2.11 1va8A11 ASP 48 H -0.00 -0.11 -0.30 -0.55 8.40 7.44 1va8A11 ASP 48 HA -0.01 0.26 0.67 -0.75 4.63 4.80 1va8A11 ASP 48 HB2 -0.00 -0.05 -0.02 -0.04 2.71 2.60 1va8A11 ASP 48 HB3 -0.00 -0.02 0.21 -0.04 2.70 2.85 1va8A11 SER 49 H -0.01 0.15 -0.07 -0.55 8.46 7.99 1va8A11 SER 49 HA -0.01 0.15 0.98 -0.75 4.49 4.86 1va8A11 SER 49 HB2 -0.00 -0.07 -0.03 -0.04 3.95 3.81 1va8A11 SER 49 HB3 0.00 0.08 -0.03 -0.04 3.93 3.94 1va8A11 VAL 50 H -0.01 0.27 0.11 -0.55 8.24 8.07 1va8A11 VAL 50 HA -0.03 0.23 1.02 -0.75 4.13 4.60 1va8A11 VAL 50 HB -0.02 0.09 0.11 -0.04 2.12 2.26 1va8A11 VAL 50 HG13 -0.05 -0.03 -0.19 -0.04 0.97 0.67 1va8A11 VAL 50 HG23 -0.08 0.01 -0.25 -0.04 0.95 0.59 1va8A11 ILE 51 H -0.01 0.51 0.26 -0.55 8.25 8.46 1va8A11 ILE 51 HA 0.01 0.39 1.04 -0.75 4.18 4.86 1va8A11 ILE 51 HB 0.00 -0.05 0.03 -0.04 1.89 1.83 1va8A11 ILE 51 HG12 0.00 0.02 -0.11 -0.04 1.49 1.37 1va8A11 ILE 51 HG13 0.00 0.08 -0.22 -0.04 1.21 1.03 1va8A11 ILE 51 HG23 0.01 0.07 -0.17 -0.04 0.93 0.80 1va8A11 ILE 51 HD13 -0.00 0.02 -0.53 -0.04 0.88 0.33 1va8A11 ILE 52 H 0.02 0.63 0.25 -0.55 8.25 8.60 1va8A11 ILE 52 HA 0.04 0.05 0.55 -0.75 4.18 4.06 1va8A11 ILE 52 HB 0.02 -0.24 0.18 -0.04 1.89 1.81 1va8A11 ILE 52 HG12 0.03 0.30 0.16 -0.04 1.49 1.93 1va8A11 ILE 52 HG13 0.02 -0.01 -0.04 -0.04 1.21 1.14 1va8A11 ILE 52 HG23 0.01 0.00 -0.30 -0.04 0.93 0.60 1va8A11 ILE 52 HD13 0.03 0.01 -0.11 -0.04 0.88 0.76 1va8A11 SER 53 H 0.05 0.65 0.24 -0.55 8.46 8.85 1va8A11 SER 53 HA 0.02 0.25 0.97 -0.75 4.49 4.97 1va8A11 SER 53 HB2 0.03 0.05 -0.08 -0.04 3.95 3.91 1va8A11 SER 53 HB3 0.06 -0.12 -0.36 -0.04 3.93 3.46 1va8A11 ARG 54 H 0.03 0.31 0.17 -0.55 8.46 8.42 1va8A11 ARG 54 HA -0.01 0.23 0.70 -0.75 4.34 4.50 1va8A11 ARG 54 HB2 -0.00 0.13 -0.17 -0.04 1.90 1.81 1va8A11 ARG 54 HB3 0.00 -0.10 -0.07 -0.04 1.80 1.59 1va8A11 ARG 54 HG2 -0.02 -0.01 -0.23 -0.04 1.67 1.37 1va8A11 ARG 54 HG3 -0.02 0.01 0.13 -0.04 1.67 1.75 1va8A11 ARG 54 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.10 1va8A11 ARG 54 HD3 -0.02 -0.02 -0.09 -0.04 3.22 3.06 1va8A11 ILE 55 H -0.04 0.29 0.13 -0.55 8.25 8.09 1va8A11 ILE 55 HA -0.03 0.05 1.12 -0.75 4.18 4.56 1va8A11 ILE 55 HB -0.09 0.01 0.11 -0.04 1.89 1.89 1va8A11 ILE 55 HG12 -0.06 -0.16 -0.39 -0.04 1.49 0.84 1va8A11 ILE 55 HG13 -0.12 0.26 -0.18 -0.04 1.21 1.13 1va8A11 ILE 55 HG23 -0.07 0.07 -0.09 -0.04 0.93 0.80 1va8A11 ILE 55 HD13 -0.04 0.04 -0.18 -0.04 0.88 0.67 1va8A11 VAL 56 H -0.03 0.45 0.19 -0.55 8.24 8.30 1va8A11 VAL 56 HA -0.03 0.09 0.69 -0.75 4.13 4.13 1va8A11 VAL 56 HB -0.03 -0.12 0.06 -0.04 2.12 1.99 1va8A11 VAL 56 HG13 -0.03 0.04 0.05 -0.04 0.97 1.00 1va8A11 VAL 56 HG23 -0.03 -0.06 -0.29 -0.04 0.95 0.52 1va8A11 LYS 57 H -0.02 0.11 0.20 -0.55 8.42 8.16 1va8A11 LYS 57 HA -0.03 0.13 0.69 -0.75 4.32 4.36 1va8A11 LYS 57 HB2 -0.02 0.07 0.09 -0.04 1.87 1.97 1va8A11 LYS 57 HB3 -0.02 -0.00 0.14 -0.04 1.79 1.87 1va8A11 LYS 57 HG2 -0.01 0.03 -0.01 -0.04 1.46 1.43 1va8A11 LYS 57 HG3 -0.01 0.05 -0.24 -0.04 1.46 1.21 1va8A11 LYS 57 HD2 -0.01 -0.00 0.06 -0.04 1.69 1.70 1va8A11 LYS 57 HD3 -0.02 -0.01 0.12 -0.04 1.68 1.73 1va8A11 LYS 57 HE2 -0.02 0.00 0.01 -0.04 2.99 2.95 1va8A11 LYS 57 HE3 -0.01 0.02 0.01 -0.04 2.99 2.96 1va8A11 GLY 58 H -0.02 0.19 0.15 -0.55 8.43 8.21 1va8A11 GLY 58 HA2 -0.01 0.05 0.32 -0.51 4.01 3.86 1va8A11 GLY 58 HA3 -0.01 0.11 0.47 -0.51 4.01 4.07 1va8A11 GLY 59 H -0.02 0.08 -0.55 -0.55 8.43 7.39 1va8A11 GLY 59 HA2 -0.01 0.19 0.41 -0.51 4.01 4.09 1va8A11 GLY 59 HA3 -0.02 0.11 0.28 -0.51 4.01 3.88 1va8A11 ALA 60 H 0.00 0.48 0.24 -0.55 8.40 8.57 1va8A11 ALA 60 HA 0.00 0.05 0.34 -0.75 4.34 3.97 1va8A11 ALA 60 HB3 0.03 0.02 0.04 -0.04 1.41 1.45 1va8A11 ALA 61 H -0.04 0.36 -0.39 -0.55 8.40 7.79 1va8A11 ALA 61 HA -0.14 0.04 0.41 -0.75 4.34 3.90 1va8A11 ALA 61 HB3 -0.10 0.03 -0.07 -0.04 1.41 1.22 1va8A11 GLU 62 H -0.04 0.18 -0.04 -0.55 8.60 8.15 1va8A11 GLU 62 HA -0.05 0.06 0.41 -0.75 4.29 3.96 1va8A11 GLU 62 HB2 -0.05 0.09 0.05 -0.04 2.09 2.14 1va8A11 GLU 62 HB3 -0.03 -0.11 0.29 -0.04 1.99 2.10 1va8A11 GLU 62 HG2 -0.03 -0.10 -0.13 -0.04 2.34 2.04 1va8A11 GLU 62 HG3 -0.04 0.06 -0.08 -0.04 2.34 2.25 1va8A11 LYS 63 H -0.02 0.88 -0.03 -0.55 8.42 8.70 1va8A11 LYS 63 HA -0.01 -0.03 0.28 -0.75 4.32 3.80 1va8A11 LYS 63 HB2 -0.01 -0.02 0.02 -0.04 1.87 1.83 1va8A11 LYS 63 HB3 -0.00 -0.00 -0.06 -0.04 1.79 1.69 1va8A11 LYS 63 HG2 -0.01 -0.20 -0.10 -0.04 1.46 1.11 1va8A11 LYS 63 HG3 -0.01 0.03 -0.62 -0.04 1.46 0.82 1va8A11 LYS 63 HD2 0.00 0.02 -0.09 -0.04 1.69 1.58 1va8A11 LYS 63 HD3 -0.00 0.00 -0.04 -0.04 1.68 1.60 1va8A11 LYS 63 HE2 -0.01 -0.10 0.00 -0.04 2.99 2.84 1va8A11 LYS 63 HE3 -0.00 0.18 -0.06 -0.04 2.99 3.06 1va8A11 SER 64 H -0.01 0.34 -0.21 -0.55 8.46 8.02 1va8A11 SER 64 HA 0.00 0.04 0.44 -0.75 4.49 4.22 1va8A11 SER 64 HB2 0.00 -0.02 0.01 -0.04 3.95 3.91 1va8A11 SER 64 HB3 0.00 -0.07 0.12 -0.04 3.93 3.94 1va8A11 GLY 65 H -0.02 0.40 -0.27 -0.55 8.43 7.99 1va8A11 GLY 65 HA2 -0.00 -0.05 0.37 -0.51 4.01 3.82 1va8A11 GLY 65 HA3 0.04 0.07 0.46 -0.51 4.01 4.06 1va8A11 LEU 66 H -0.02 0.17 0.02 -0.55 8.37 7.99 1va8A11 LEU 66 HA 0.02 0.24 0.71 -0.75 4.35 4.56 1va8A11 LEU 66 HB2 -0.07 -0.05 -0.11 -0.04 1.64 1.37 1va8A11 LEU 66 HB3 -0.02 -0.02 0.01 -0.04 1.64 1.57 1va8A11 LEU 66 HG -0.01 -0.06 -0.22 -0.04 1.64 1.30 1va8A11 LEU 66 HD13 0.02 -0.03 -0.20 -0.04 0.93 0.68 1va8A11 LEU 66 HD23 0.01 0.10 -0.34 -0.04 0.89 0.61 1va8A11 LEU 67 H -0.01 0.13 -0.08 -0.55 8.37 7.86 1va8A11 LEU 67 HA 0.00 0.17 0.79 -0.75 4.35 4.56 1va8A11 LEU 67 HB2 -0.10 -0.06 -0.02 -0.04 1.64 1.41 1va8A11 LEU 67 HB3 -0.06 -0.01 -0.15 -0.04 1.64 1.38 1va8A11 LEU 67 HG -0.29 -0.03 -0.12 -0.04 1.64 1.16 1va8A11 LEU 67 HD13 -0.13 0.02 -0.12 -0.04 0.93 0.66 1va8A11 LEU 67 HD23 -0.44 0.00 -0.18 -0.04 0.89 0.23 1va8A11 HIS 68 H 0.11 0.21 0.04 -0.55 8.41 8.22 1va8A11 HIS 68 HA -0.02 0.16 0.78 -0.75 4.63 4.79 1va8A11 HIS 68 HB2 -0.02 -0.03 -0.11 -0.04 3.26 3.06 1va8A11 HIS 68 HB3 -0.02 0.10 -0.12 -0.04 3.20 3.11 1va8A11 HIS 68 HD2 -0.01 -0.01 -0.08 -0.04 6.97 6.83 1va8A11 HIS 68 HE1 -0.02 0.19 -0.09 -0.04 7.75 7.79 1va8A11 GLU 69 H -0.03 0.16 -0.01 -0.55 8.60 8.17 1va8A11 GLU 69 HA 0.01 -0.11 0.12 -0.75 4.29 3.56 1va8A11 GLU 69 HB2 -0.00 0.02 0.03 -0.04 2.09 2.10 1va8A11 GLU 69 HB3 0.00 0.15 -0.14 -0.04 1.99 1.97 1va8A11 GLU 69 HG2 -0.01 -0.10 -0.71 -0.04 2.34 1.48 1va8A11 GLU 69 HG3 -0.04 -0.08 -0.11 -0.04 2.34 2.07 1va8A11 GLY 70 H 0.02 0.20 0.19 -0.55 8.43 8.29 1va8A11 GLY 70 HA2 0.01 0.03 0.37 -0.51 4.01 3.91 1va8A11 GLY 70 HA3 0.02 0.22 0.82 -0.51 4.01 4.56 1va8A11 ASP 71 H 0.03 0.36 0.09 -0.55 8.40 8.33 1va8A11 ASP 71 HA 0.01 0.37 0.59 -0.75 4.63 4.84 1va8A11 ASP 71 HB2 0.03 0.10 0.19 -0.04 2.71 2.99 1va8A11 ASP 71 HB3 0.02 -0.08 -0.14 -0.04 2.70 2.46 1va8A11 GLU 72 H 0.00 0.33 0.35 -0.55 8.60 8.73 1va8A11 GLU 72 HA 0.01 0.42 1.17 -0.75 4.29 5.14 1va8A11 GLU 72 HB2 0.00 0.05 0.04 -0.04 2.09 2.14 1va8A11 GLU 72 HB3 0.00 -0.04 0.27 -0.04 1.99 2.18 1va8A11 GLU 72 HG2 0.01 -0.03 -0.22 -0.04 2.34 2.05 1va8A11 GLU 72 HG3 0.00 0.03 -0.12 -0.04 2.34 2.21 1va8A11 VAL 73 H 0.03 0.38 0.20 -0.55 8.24 8.29 1va8A11 VAL 73 HA 0.04 0.22 0.69 -0.75 4.13 4.32 1va8A11 VAL 73 HB 0.12 -0.02 -0.10 -0.04 2.12 2.07 1va8A11 VAL 73 HG13 0.04 -0.00 0.01 -0.04 0.97 0.98 1va8A11 VAL 73 HG23 0.07 0.00 -0.28 -0.04 0.95 0.71 1va8A11 LEU 74 H 0.02 0.76 0.53 -0.55 8.37 9.14 1va8A11 LEU 74 HA 0.03 -0.01 1.08 -0.75 4.35 4.68 1va8A11 LEU 74 HB2 0.10 0.04 0.09 -0.04 1.64 1.83 1va8A11 LEU 74 HB3 0.07 -0.05 0.16 -0.04 1.64 1.79 1va8A11 LEU 74 HG 0.02 0.20 -0.01 -0.04 1.64 1.80 1va8A11 LEU 74 HD13 0.06 -0.00 -0.01 -0.04 0.93 0.94 1va8A11 LEU 74 HD23 0.02 0.01 -0.14 -0.04 0.89 0.74 1va8A11 GLU 75 H 0.03 0.31 0.35 -0.55 8.60 8.75 1va8A11 GLU 75 HA 0.02 0.39 0.78 -0.75 4.29 4.73 1va8A11 GLU 75 HB2 0.18 -0.06 -0.14 -0.04 2.09 2.03 1va8A11 GLU 75 HB3 0.08 -0.08 -0.15 -0.04 1.99 1.81 1va8A11 GLU 75 HG2 0.03 -0.08 -0.87 -0.04 2.34 1.38 1va8A11 GLU 75 HG3 0.05 0.02 -0.26 -0.04 2.34 2.12 1va8A11 ILE 76 H -0.05 1.00 0.13 -0.55 8.25 8.78 1va8A11 ILE 76 HA -0.21 0.26 1.02 -0.75 4.18 4.49 1va8A11 ILE 76 HB -0.16 0.11 0.01 -0.04 1.89 1.81 1va8A11 ILE 76 HG12 -0.39 -0.04 -0.01 -0.04 1.49 1.01 1va8A11 ILE 76 HG13 -0.07 -0.06 -0.50 -0.04 1.21 0.54 1va8A11 ILE 76 HG23 -0.47 0.00 -0.20 -0.04 0.93 0.23 1va8A11 ILE 76 HD13 -0.08 0.00 -0.14 -0.04 0.88 0.63 1va8A11 ASN 77 H -0.11 1.05 0.29 -0.55 8.53 9.21 1va8A11 ASN 77 HA -0.05 -0.05 0.43 -0.75 4.76 4.33 1va8A11 ASN 77 HB2 -0.14 0.09 -0.43 -0.04 2.88 2.36 1va8A11 ASN 77 HB3 -0.07 0.06 0.25 -0.04 2.79 2.98 1va8A11 ASN 77 HD21 -0.09 0.04 -0.04 -0.04 7.03 6.90 1va8A11 ASN 77 HD22 -0.03 0.20 -0.04 -0.04 7.74 7.83 1va8A11 GLY 78 H -0.03 0.00 -0.59 -0.55 8.43 7.27 1va8A11 GLY 78 HA2 0.02 -0.02 0.19 -0.51 4.01 3.70 1va8A11 GLY 78 HA3 -0.00 0.26 0.76 -0.51 4.01 4.52 1va8A11 ILE 79 H -0.04 0.42 -0.32 -0.55 8.25 7.75 1va8A11 ILE 79 HA -0.02 0.07 0.60 -0.75 4.18 4.08 1va8A11 ILE 79 HB -0.06 0.10 0.16 -0.04 1.89 2.05 1va8A11 ILE 79 HG12 -0.04 0.00 -0.00 -0.04 1.49 1.41 1va8A11 ILE 79 HG13 -0.03 -0.03 -0.10 -0.04 1.21 1.01 1va8A11 ILE 79 HG23 -0.03 0.08 -0.05 -0.04 0.93 0.89 1va8A11 ILE 79 HD13 -0.06 0.08 0.01 -0.04 0.88 0.87 1va8A11 GLU 80 H -0.01 0.10 0.21 -0.55 8.60 8.36 1va8A11 GLU 80 HA 0.02 0.17 0.64 -0.75 4.29 4.36 1va8A11 GLU 80 HB2 -0.00 -0.02 0.18 -0.04 2.09 2.21 1va8A11 GLU 80 HB3 -0.00 0.05 -0.00 -0.04 1.99 1.99 1va8A11 GLU 80 HG2 0.03 0.00 0.24 -0.04 2.34 2.57 1va8A11 GLU 80 HG3 0.02 -0.03 0.08 -0.04 2.34 2.37 1va8A11 ILE 81 H 0.01 0.22 0.35 -0.55 8.25 8.28 1va8A11 ILE 81 HA -0.02 0.14 0.75 -0.75 4.18 4.29 1va8A11 ILE 81 HB 0.00 0.03 -0.26 -0.04 1.89 1.62 1va8A11 ILE 81 HG12 -0.03 0.35 -0.72 -0.04 1.49 1.04 1va8A11 ILE 81 HG13 -0.01 -0.13 -0.72 -0.04 1.21 0.30 1va8A11 ILE 81 HG23 -0.03 -0.05 -0.16 -0.04 0.93 0.65 1va8A11 ILE 81 HD13 -0.02 -0.03 -0.19 -0.04 0.88 0.60 1va8A11 ARG 82 H 0.01 0.07 0.35 -0.55 8.46 8.33 1va8A11 ARG 82 HA -0.00 -0.05 0.55 -0.75 4.34 4.09 1va8A11 ARG 82 HB2 0.02 -0.06 0.30 -0.04 1.90 2.12 1va8A11 ARG 82 HB3 0.01 0.03 0.13 -0.04 1.80 1.92 1va8A11 ARG 82 HG2 0.00 0.37 0.20 -0.04 1.67 2.21 1va8A11 ARG 82 HG3 0.01 -0.08 0.14 -0.04 1.67 1.70 1va8A11 ARG 82 HD2 0.02 -0.02 0.04 -0.04 3.22 3.22 1va8A11 ARG 82 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 1va8A11 GLY 83 H -0.01 0.23 0.10 -0.55 8.43 8.20 1va8A11 GLY 83 HA2 -0.01 -0.04 0.44 -0.51 4.01 3.88 1va8A11 GLY 83 HA3 -0.01 0.10 0.74 -0.51 4.01 4.33 1va8A11 LYS 84 H -0.02 1.00 -0.17 -0.55 8.42 8.67 1va8A11 LYS 84 HA -0.03 0.01 0.42 -0.75 4.32 3.97 1va8A11 LYS 84 HB2 -0.04 0.03 0.06 -0.04 1.87 1.88 1va8A11 LYS 84 HB3 -0.05 -0.16 0.03 -0.04 1.79 1.57 1va8A11 LYS 84 HG2 -0.02 -0.04 -0.12 -0.04 1.46 1.24 1va8A11 LYS 84 HG3 -0.02 0.03 -0.08 -0.04 1.46 1.35 1va8A11 LYS 84 HD2 -0.03 -0.12 -0.06 -0.04 1.69 1.43 1va8A11 LYS 84 HD3 -0.02 -0.04 -0.05 -0.04 1.68 1.52 1va8A11 LYS 84 HE2 -0.03 -0.08 -0.05 -0.04 2.99 2.79 1va8A11 LYS 84 HE3 -0.02 0.06 -0.17 -0.04 2.99 2.81 1va8A11 ASP 85 H -0.04 0.07 0.18 -0.55 8.40 8.06 1va8A11 ASP 85 HA -0.05 0.30 0.69 -0.75 4.63 4.82 1va8A11 ASP 85 HB2 -0.02 0.20 0.11 -0.04 2.71 2.96 1va8A11 ASP 85 HB3 -0.03 -0.17 0.15 -0.04 2.70 2.62 1va8A11 VAL 86 H -0.08 0.24 0.12 -0.55 8.24 7.97 1va8A11 VAL 86 HA -0.41 0.10 0.24 -0.75 4.13 3.31 1va8A11 VAL 86 HB -0.09 0.01 0.04 -0.04 2.12 2.04 1va8A11 VAL 86 HG13 0.09 -0.04 -0.02 -0.04 0.97 0.95 1va8A11 VAL 86 HG23 -0.24 -0.00 -0.12 -0.04 0.95 0.55 1va8A11 ASN 87 H -0.03 0.06 -0.27 -0.55 8.53 7.75 1va8A11 ASN 87 HA 0.32 0.12 0.40 -0.75 4.76 4.84 1va8A11 ASN 87 HB2 0.05 -0.03 0.08 -0.04 2.88 2.94 1va8A11 ASN 87 HB3 0.05 0.07 -0.09 -0.04 2.79 2.78 1va8A11 ASN 87 HD21 0.18 -0.08 -0.03 -0.04 7.03 7.06 1va8A11 ASN 87 HD22 0.11 0.05 -0.01 -0.04 7.74 7.86 1va8A11 GLU 88 H -0.03 -0.01 -0.22 -0.55 8.60 7.79 1va8A11 GLU 88 HA 0.01 0.08 0.35 -0.75 4.29 3.97 1va8A11 GLU 88 HB2 -0.04 -0.11 0.25 -0.04 2.09 2.15 1va8A11 GLU 88 HB3 -0.03 0.09 -0.00 -0.04 1.99 2.01 1va8A11 GLU 88 HG2 -0.01 0.04 0.07 -0.04 2.34 2.40 1va8A11 GLU 88 HG3 -0.01 0.07 0.04 -0.04 2.34 2.41 1va8A11 VAL 89 H -0.14 0.66 -0.12 -0.55 8.24 8.10 1va8A11 VAL 89 HA -0.05 0.04 0.31 -0.75 4.13 3.68 1va8A11 VAL 89 HB -0.35 0.07 0.01 -0.04 2.12 1.81 1va8A11 VAL 89 HG13 -0.09 -0.02 -0.19 -0.04 0.97 0.64 1va8A11 VAL 89 HG23 -0.09 0.01 -0.14 -0.04 0.95 0.69 1va8A11 PHE 90 H -0.28 0.47 -0.25 -0.55 8.34 7.74 1va8A11 PHE 90 HA 0.03 -0.04 0.35 -0.75 4.62 4.20 1va8A11 PHE 90 HB2 0.01 0.17 0.22 -0.04 3.15 3.51 1va8A11 PHE 90 HB3 0.02 -0.06 0.02 -0.04 3.06 3.00 1va8A11 PHE 90 HD2 0.02 -0.08 -0.04 -0.04 7.28 7.14 1va8A11 PHE 90 HE2 0.02 0.01 0.00 -0.04 7.38 7.37 1va8A11 PHE 90 HZ 0.01 -0.20 0.16 -0.04 7.32 7.25 1va8A11 ASP 91 H 0.13 0.64 -0.13 -0.55 8.40 8.50 1va8A11 ASP 91 HA 0.08 -0.01 0.40 -0.75 4.63 4.35 1va8A11 ASP 91 HB2 0.06 0.11 0.16 -0.04 2.71 2.99 1va8A11 ASP 91 HB3 0.03 0.02 -0.02 -0.04 2.70 2.69 1va8A11 LEU 92 H 0.03 0.89 -0.03 -0.55 8.37 8.72 1va8A11 LEU 92 HA -0.01 -0.02 0.35 -0.75 4.35 3.91 1va8A11 LEU 92 HB2 -0.01 0.08 0.23 -0.04 1.64 1.90 1va8A11 LEU 92 HB3 -0.03 -0.03 0.01 -0.04 1.64 1.55 1va8A11 LEU 92 HG -0.02 -0.04 -0.01 -0.04 1.64 1.54 1va8A11 LEU 92 HD13 -0.03 -0.02 -0.34 -0.04 0.93 0.51 1va8A11 LEU 92 HD23 -0.03 -0.00 -0.04 -0.04 0.89 0.78 1va8A11 LEU 93 H 0.04 0.51 0.02 -0.55 8.37 8.39 1va8A11 LEU 93 HA -0.01 -0.04 0.27 -0.75 4.35 3.82 1va8A11 LEU 93 HB2 0.14 0.04 0.08 -0.04 1.64 1.86 1va8A11 LEU 93 HB3 0.14 -0.02 -0.05 -0.04 1.64 1.67 1va8A11 LEU 93 HG 0.07 0.10 0.02 -0.04 1.64 1.79 1va8A11 LEU 93 HD13 0.34 -0.03 -0.10 -0.04 0.93 1.09 1va8A11 LEU 93 HD23 -0.10 -0.01 -0.08 -0.04 0.89 0.66 1va8A11 SER 94 H 0.07 0.43 -0.28 -0.55 8.46 8.14 1va8A11 SER 94 HA 0.05 -0.08 0.33 -0.75 4.49 4.03 1va8A11 SER 94 HB2 0.06 0.16 0.26 -0.04 3.95 4.40 1va8A11 SER 94 HB3 0.04 0.02 0.10 -0.04 3.93 4.04 1va8A11 ASP 95 H 0.00 0.56 -0.02 -0.55 8.40 8.39 1va8A11 ASP 95 HA -0.01 -0.09 0.41 -0.75 4.63 4.19 1va8A11 ASP 95 HB2 -0.02 0.00 0.17 -0.04 2.71 2.83 1va8A11 ASP 95 HB3 -0.06 0.03 0.08 -0.04 2.70 2.70 1va8A11 MET 96 H -0.08 0.40 -0.15 -0.55 8.47 8.09 1va8A11 MET 96 HA -0.42 -0.04 0.52 -0.75 4.52 3.82 1va8A11 MET 96 HB2 -0.08 -0.02 0.04 -0.04 2.15 2.05 1va8A11 MET 96 HB3 -0.13 -0.10 0.06 -0.04 2.03 1.82 1va8A11 MET 96 HG2 -0.12 -0.04 -0.07 -0.04 2.63 2.35 1va8A11 MET 96 HG3 -0.08 0.08 -0.29 -0.04 2.56 2.23 1va8A11 MET 96 HE3 -0.14 -0.02 -0.12 -0.04 2.10 1.78 1va8A11 HIS 97 H -0.21 0.20 0.18 -0.55 8.41 8.04 1va8A11 HIS 97 HA 0.04 0.11 0.33 -0.75 4.63 4.35 1va8A11 HIS 97 HB2 0.02 -0.22 -0.27 -0.04 3.26 2.75 1va8A11 HIS 97 HB3 0.02 0.31 -0.14 -0.04 3.20 3.35 1va8A11 HIS 97 HD2 0.01 0.12 -0.06 -0.04 6.97 7.00 1va8A11 HIS 97 HE1 0.01 -0.06 -0.01 -0.04 7.75 7.64 1va8A11 GLY 98 H 0.14 0.24 -0.17 -0.55 8.43 8.09 1va8A11 GLY 98 HA2 0.07 0.17 0.46 -0.51 4.01 4.20 1va8A11 GLY 98 HA3 0.10 0.07 0.56 -0.51 4.01 4.22 1va8A11 THR 99 H 0.05 0.11 0.16 -0.55 8.28 8.05 1va8A11 THR 99 HA 0.08 0.24 0.39 -0.75 4.39 4.34 1va8A11 THR 99 HB 0.04 0.01 0.15 -0.04 4.32 4.48 1va8A11 THR 99 HG23 0.05 -0.00 -0.23 -0.04 1.22 1.00 1va8A11 LEU 100 H 0.12 0.62 0.44 -0.55 8.37 9.00 1va8A11 LEU 100 HA -0.03 0.14 0.82 -0.75 4.35 4.53 1va8A11 LEU 100 HB2 -0.02 -0.07 0.02 -0.04 1.64 1.53 1va8A11 LEU 100 HB3 -0.26 -0.04 -0.09 -0.04 1.64 1.21 1va8A11 LEU 100 HG 0.04 0.11 -0.50 -0.04 1.64 1.25 1va8A11 LEU 100 HD13 0.18 -0.00 -0.04 -0.04 0.93 1.03 1va8A11 LEU 100 HD23 -0.07 0.01 -0.19 -0.04 0.89 0.60 1va8A11 THR 101 H -0.07 0.17 0.13 -0.55 8.28 7.96 1va8A11 THR 101 HA 0.08 0.22 0.70 -0.75 4.39 4.64 1va8A11 THR 101 HB -0.01 -0.14 0.18 -0.04 4.32 4.31 1va8A11 THR 101 HG23 0.03 0.01 -0.17 -0.04 1.22 1.05 1va8A11 PHE 102 H 0.34 0.95 0.36 -0.55 8.34 9.43 1va8A11 PHE 102 HA 0.00 0.06 0.77 -0.75 4.62 4.70 1va8A11 PHE 102 HB2 0.00 0.16 0.26 -0.04 3.15 3.53 1va8A11 PHE 102 HB3 0.00 -0.03 -0.04 -0.04 3.06 2.95 1va8A11 PHE 102 HD2 0.01 0.12 -0.00 -0.04 7.28 7.37 1va8A11 PHE 102 HE2 0.03 0.02 -0.07 -0.04 7.38 7.31 1va8A11 PHE 102 HZ 0.03 0.02 -0.10 -0.04 7.32 7.23 1va8A11 VAL 103 H 0.03 0.90 0.44 -0.55 8.24 9.07 1va8A11 VAL 103 HA -0.03 0.24 0.90 -0.75 4.13 4.48 1va8A11 VAL 103 HB 0.01 -0.14 0.35 -0.04 2.12 2.30 1va8A11 VAL 103 HG13 -0.30 -0.01 -0.10 -0.04 0.97 0.52 1va8A11 VAL 103 HG23 0.01 -0.01 -0.25 -0.04 0.95 0.66 1va8A11 LEU 104 H -0.01 0.72 0.18 -0.55 8.37 8.72 1va8A11 LEU 104 HA -0.01 0.38 0.87 -0.75 4.35 4.84 1va8A11 LEU 104 HB2 0.01 -0.06 -0.32 -0.04 1.64 1.23 1va8A11 LEU 104 HB3 0.05 -0.06 -0.47 -0.04 1.64 1.12 1va8A11 LEU 104 HG 0.06 0.11 -0.16 -0.04 1.64 1.61 1va8A11 LEU 104 HD13 0.01 0.02 -0.13 -0.04 0.93 0.79 1va8A11 LEU 104 HD23 0.15 -0.02 -0.23 -0.04 0.89 0.75 1va8A11 ILE 105 H -0.02 0.25 0.25 -0.55 8.25 8.18 1va8A11 ILE 105 HA -0.06 0.16 1.06 -0.75 4.18 4.60 1va8A11 ILE 105 HB -0.02 -0.06 0.20 -0.04 1.89 1.97 1va8A11 ILE 105 HG12 -0.08 0.25 0.07 -0.04 1.49 1.69 1va8A11 ILE 105 HG13 -0.07 -0.17 -0.16 -0.04 1.21 0.77 1va8A11 ILE 105 HG23 -0.04 0.12 0.02 -0.04 0.93 0.99 1va8A11 ILE 105 HD13 -0.01 0.00 0.02 -0.04 0.88 0.85 1va8A11 PRO 106 HA -0.02 0.04 0.46 -0.51 4.44 4.41 1va8A11 PRO 106 HB2 -0.06 0.02 -0.02 -0.04 2.28 2.18 1va8A11 PRO 106 HB3 -0.08 0.06 0.01 -0.04 2.02 1.97 1va8A11 PRO 106 HG2 -0.06 0.03 0.12 -0.04 2.03 2.08 1va8A11 PRO 106 HG3 -0.07 0.08 0.08 -0.04 2.03 2.08 1va8A11 PRO 106 HD2 -0.05 0.13 0.24 -0.04 3.68 3.96 1va8A11 PRO 106 HD3 -0.06 0.21 0.35 -0.04 3.65 4.11 1va8A11 SER 107 H 0.00 0.21 -0.02 -0.55 8.46 8.10 1va8A11 SER 107 HA -0.01 0.07 0.46 -0.75 4.49 4.25 1va8A11 SER 107 HB2 0.00 0.11 0.16 -0.04 3.95 4.19 1va8A11 SER 107 HB3 0.01 -0.00 0.23 -0.04 3.93 4.12 1va8A11 SER 108 H -0.02 0.43 0.17 -0.55 8.46 8.50 1va8A11 SER 108 HA -0.01 0.10 0.36 -0.75 4.49 4.19 1va8A11 SER 108 HB2 -0.02 0.04 0.17 -0.04 3.95 4.10 1va8A11 SER 108 HB3 -0.01 -0.03 0.21 -0.04 3.93 4.06 1va8A11 GLY 109 H 0.00 0.76 -0.36 -0.55 8.43 8.29 1va8A11 GLY 109 HA2 -0.00 0.15 0.84 -0.51 4.01 4.49 1va8A11 GLY 109 HA3 0.00 0.01 0.25 -0.51 4.01 3.76 1va8A11 PRO 110 HA 0.00 0.14 0.43 -0.51 4.44 4.50 1va8A11 PRO 110 HB2 0.00 -0.01 -0.01 -0.04 2.28 2.21 1va8A11 PRO 110 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 1va8A11 PRO 110 HG2 -0.00 -0.00 0.02 -0.04 2.03 2.00 1va8A11 PRO 110 HG3 -0.00 0.05 0.02 -0.04 2.03 2.06 1va8A11 PRO 110 HD2 -0.00 0.02 0.23 -0.04 3.68 3.89 1va8A11 PRO 110 HD3 -0.00 0.46 0.08 -0.04 3.65 4.14 1va8A11 SER 111 H 0.00 0.03 -0.36 -0.55 8.46 7.58 1va8A11 SER 111 HA 0.00 -0.04 0.31 -0.75 4.49 4.01 1va8A11 SER 111 HB2 0.00 0.01 -0.06 -0.04 3.95 3.86 1va8A11 SER 111 HB3 0.00 -0.03 0.04 -0.04 3.93 3.90 1va8A11 SER 112 H 0.00 0.05 0.18 -0.55 8.46 8.15 1va8A11 SER 112 HA 0.00 0.07 0.38 -0.75 4.49 4.18 1va8A11 SER 112 HB2 0.00 -0.01 0.20 -0.04 3.95 4.10 1va8A11 SER 112 HB3 0.00 -0.04 0.17 -0.04 3.93 4.03 1va8A11 GLY 113 H 0.00 0.22 0.19 -0.55 8.43 8.29 1va8A11 GLY 113 HA2 0.00 -0.01 0.18 -0.51 4.01 3.68 1va8A11 GLY 113 HA3 0.00 0.18 0.66 -0.51 4.01 4.34