============================================================================= 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 2.357 11.233 -15.377 -99.200 -91.000 HIS 20 0.900 -3.742 1.878 -17.343 -99.200 -91.000 TYR 21 0.840 0.596 -0.363 -9.733 -99.200 -91.000 HIS 68 0.900 -12.236 -7.091 4.518 -99.200 -91.000 PHE 90 1.000 3.622 -4.645 10.181 -99.200 -91.000 HIS 97 0.900 2.564 11.701 10.164 -99.200 -91.000 PHE 102 1.000 -2.571 1.549 3.626 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1va8A12 GLY 1 HA2 0.00 -0.13 0.20 -0.51 4.01 3.57 1va8A12 GLY 1 HA3 0.00 -0.04 0.19 -0.51 4.01 3.65 1va8A12 SER 2 H 0.00 0.02 0.04 -0.55 8.46 7.98 1va8A12 SER 2 HA -0.00 -0.06 0.42 -0.75 4.49 4.10 1va8A12 SER 2 HB2 -0.00 -0.07 -0.32 -0.04 3.95 3.52 1va8A12 SER 2 HB3 -0.00 0.11 0.20 -0.04 3.93 4.19 1va8A12 SER 3 H -0.00 0.23 0.17 -0.55 8.46 8.32 1va8A12 SER 3 HA -0.00 0.06 0.38 -0.75 4.49 4.18 1va8A12 SER 3 HB2 0.00 -0.10 0.03 -0.04 3.95 3.84 1va8A12 SER 3 HB3 0.00 0.32 0.07 -0.04 3.93 4.28 1va8A12 GLY 4 H -0.00 0.11 0.05 -0.55 8.43 8.04 1va8A12 GLY 4 HA2 -0.00 -0.06 0.34 -0.51 4.01 3.78 1va8A12 GLY 4 HA3 -0.00 0.24 0.83 -0.51 4.01 4.57 1va8A12 SER 5 H -0.00 0.03 0.05 -0.55 8.46 8.00 1va8A12 SER 5 HA -0.00 0.27 0.91 -0.75 4.49 4.91 1va8A12 SER 5 HB2 -0.00 0.05 -0.11 -0.04 3.95 3.84 1va8A12 SER 5 HB3 -0.00 -0.14 0.11 -0.04 3.93 3.85 1va8A12 SER 6 H -0.00 0.03 0.03 -0.55 8.46 7.97 1va8A12 SER 6 HA -0.00 0.15 0.51 -0.75 4.49 4.39 1va8A12 SER 6 HB2 -0.01 0.16 -0.20 -0.04 3.95 3.87 1va8A12 SER 6 HB3 -0.01 -0.15 -0.06 -0.04 3.93 3.68 1va8A12 GLY 7 H -0.00 0.14 -0.03 -0.55 8.43 7.99 1va8A12 GLY 7 HA2 -0.00 -0.01 0.37 -0.51 4.01 3.85 1va8A12 GLY 7 HA3 -0.00 0.26 0.90 -0.51 4.01 4.66 1va8A12 PRO 8 HA -0.00 0.08 0.58 -0.51 4.44 4.59 1va8A12 PRO 8 HB2 -0.00 0.04 0.04 -0.04 2.28 2.31 1va8A12 PRO 8 HB3 -0.00 0.03 0.07 -0.04 2.02 2.07 1va8A12 PRO 8 HG2 -0.00 0.02 0.04 -0.04 2.03 2.05 1va8A12 PRO 8 HG3 -0.00 0.05 0.04 -0.04 2.03 2.08 1va8A12 PRO 8 HD2 -0.00 0.02 -0.37 -0.04 3.68 3.29 1va8A12 PRO 8 HD3 -0.00 0.19 0.05 -0.04 3.65 3.86 1va8A12 ILE 9 H -0.01 0.20 0.28 -0.55 8.25 8.17 1va8A12 ILE 9 HA -0.02 0.02 0.57 -0.75 4.18 4.00 1va8A12 ILE 9 HB -0.02 0.00 0.17 -0.04 1.89 2.00 1va8A12 ILE 9 HG12 -0.02 -0.03 0.00 -0.04 1.49 1.41 1va8A12 ILE 9 HG13 -0.01 -0.04 -0.12 -0.04 1.21 1.00 1va8A12 ILE 9 HG23 -0.04 0.08 -0.04 -0.04 0.93 0.90 1va8A12 ILE 9 HD13 -0.01 -0.00 0.06 -0.04 0.88 0.88 1va8A12 THR 10 H -0.03 0.04 0.14 -0.55 8.28 7.88 1va8A12 THR 10 HA -0.03 0.13 0.41 -0.75 4.39 4.16 1va8A12 THR 10 HB -0.04 -0.10 0.11 -0.04 4.32 4.25 1va8A12 THR 10 HG23 -0.02 0.03 0.02 -0.04 1.22 1.21 1va8A12 ASP 11 H -0.06 0.16 0.03 -0.55 8.40 7.98 1va8A12 ASP 11 HA -0.20 0.01 0.32 -0.75 4.63 4.00 1va8A12 ASP 11 HB2 -0.47 -0.12 -0.07 -0.04 2.71 2.01 1va8A12 ASP 11 HB3 -0.24 0.19 0.22 -0.04 2.70 2.83 1va8A12 GLU 12 H -0.18 0.18 0.01 -0.55 8.60 8.06 1va8A12 GLU 12 HA 0.05 0.13 0.66 -0.75 4.29 4.38 1va8A12 GLU 12 HB2 -0.00 0.13 0.02 -0.04 2.09 2.20 1va8A12 GLU 12 HB3 -0.03 -0.03 -0.01 -0.04 1.99 1.89 1va8A12 GLU 12 HG2 -0.00 0.01 -0.06 -0.04 2.34 2.25 1va8A12 GLU 12 HG3 0.02 0.00 -0.15 -0.04 2.34 2.18 1va8A12 ARG 13 H 0.30 0.20 0.09 -0.55 8.46 8.49 1va8A12 ARG 13 HA 0.27 0.01 0.35 -0.75 4.34 4.22 1va8A12 ARG 13 HB2 0.03 0.10 0.20 -0.04 1.90 2.19 1va8A12 ARG 13 HB3 0.05 0.00 0.13 -0.04 1.80 1.94 1va8A12 ARG 13 HG2 0.06 -0.10 -0.28 -0.04 1.67 1.30 1va8A12 ARG 13 HG3 0.02 0.23 -0.69 -0.04 1.67 1.20 1va8A12 ARG 13 HD2 0.01 0.03 -0.02 -0.04 3.22 3.19 1va8A12 ARG 13 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 1va8A12 VAL 14 H -0.20 -0.14 -0.65 -0.55 8.24 6.70 1va8A12 VAL 14 HA -0.03 0.29 0.85 -0.75 4.13 4.47 1va8A12 VAL 14 HB -0.19 -0.13 0.02 -0.04 2.12 1.78 1va8A12 VAL 14 HG13 -0.07 0.02 0.10 -0.04 0.97 0.98 1va8A12 VAL 14 HG23 -0.07 -0.04 -0.06 -0.04 0.95 0.74 1va8A12 TYR 15 H 0.20 -0.08 -0.36 -0.55 8.29 7.50 1va8A12 TYR 15 HA -0.01 0.11 0.39 -0.75 4.56 4.29 1va8A12 TYR 15 HB2 -0.03 0.06 -0.05 -0.04 3.06 3.00 1va8A12 TYR 15 HB3 -0.01 -0.06 0.07 -0.04 2.98 2.94 1va8A12 TYR 15 HD2 -0.02 -0.00 -0.01 -0.04 7.15 7.08 1va8A12 TYR 15 HE2 -0.02 -0.06 -0.02 -0.04 6.85 6.72 1va8A12 GLU 16 H 0.16 0.05 -0.02 -0.55 8.60 8.25 1va8A12 GLU 16 HA 0.05 0.31 0.87 -0.75 4.29 4.77 1va8A12 GLU 16 HB2 0.04 -0.06 0.12 -0.04 2.09 2.14 1va8A12 GLU 16 HB3 0.04 0.08 -0.04 -0.04 1.99 2.03 1va8A12 GLU 16 HG2 0.07 -0.01 -0.03 -0.04 2.34 2.33 1va8A12 GLU 16 HG3 0.07 0.12 -0.27 -0.04 2.34 2.22 1va8A12 SER 17 H 0.06 0.12 0.03 -0.55 8.46 8.13 1va8A12 SER 17 HA 0.09 0.06 0.38 -0.75 4.49 4.27 1va8A12 SER 17 HB2 0.11 0.02 0.00 -0.04 3.95 4.04 1va8A12 SER 17 HB3 0.20 0.03 -0.04 -0.04 3.93 4.08 1va8A12 ILE 18 H 0.02 0.15 0.25 -0.55 8.25 8.12 1va8A12 ILE 18 HA 0.08 0.17 0.78 -0.75 4.18 4.46 1va8A12 ILE 18 HB -0.05 -0.08 0.12 -0.04 1.89 1.84 1va8A12 ILE 18 HG12 -0.14 -0.02 -0.05 -0.04 1.49 1.24 1va8A12 ILE 18 HG13 0.01 0.03 -0.33 -0.04 1.21 0.88 1va8A12 ILE 18 HG23 0.00 0.01 -0.09 -0.04 0.93 0.81 1va8A12 ILE 18 HD13 -0.07 -0.02 0.00 -0.04 0.88 0.75 1va8A12 GLY 19 H 0.12 0.19 0.07 -0.55 8.43 8.27 1va8A12 GLY 19 HA2 0.15 0.12 0.48 -0.51 4.01 4.24 1va8A12 GLY 19 HA3 0.08 0.07 0.41 -0.51 4.01 4.06 1va8A12 HIS 20 H 0.37 0.36 -0.39 -0.55 8.41 8.21 1va8A12 HIS 20 HA 0.07 0.28 0.87 -0.75 4.63 5.10 1va8A12 HIS 20 HB2 0.00 -0.14 -0.14 -0.04 3.26 2.94 1va8A12 HIS 20 HB3 0.01 -0.02 -0.03 -0.04 3.20 3.11 1va8A12 HIS 20 HD2 0.00 0.06 -0.02 -0.04 6.97 6.96 1va8A12 HIS 20 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 1va8A12 TYR 21 H 0.12 0.02 0.06 -0.55 8.29 7.94 1va8A12 TYR 21 HA 0.04 -0.06 0.38 -0.75 4.56 4.16 1va8A12 TYR 21 HB2 0.02 0.17 -0.50 -0.04 3.06 2.71 1va8A12 TYR 21 HB3 0.02 -0.01 -0.03 -0.04 2.98 2.92 1va8A12 TYR 21 HD2 0.03 -0.06 -0.03 -0.04 7.15 7.04 1va8A12 TYR 21 HE2 0.02 0.01 -0.05 -0.04 6.85 6.79 1va8A12 GLY 22 H 0.03 0.02 0.05 -0.55 8.43 7.98 1va8A12 GLY 22 HA2 0.04 0.01 0.28 -0.51 4.01 3.84 1va8A12 GLY 22 HA3 0.06 -0.02 0.33 -0.51 4.01 3.86 1va8A12 GLY 23 H 0.04 0.06 0.10 -0.55 8.43 8.09 1va8A12 GLY 23 HA2 0.04 0.19 0.79 -0.51 4.01 4.52 1va8A12 GLY 23 HA3 0.03 -0.06 0.41 -0.51 4.01 3.87 1va8A12 GLU 24 H 0.04 0.66 -0.13 -0.55 8.60 8.63 1va8A12 GLU 24 HA 0.00 0.08 0.63 -0.75 4.29 4.24 1va8A12 GLU 24 HB2 0.00 -0.11 0.12 -0.04 2.09 2.06 1va8A12 GLU 24 HB3 0.03 -0.03 -0.20 -0.04 1.99 1.75 1va8A12 GLU 24 HG2 0.10 -0.03 -0.14 -0.04 2.34 2.22 1va8A12 GLU 24 HG3 0.08 0.24 -0.25 -0.04 2.34 2.36 1va8A12 THR 25 H -0.02 0.16 0.11 -0.55 8.28 7.98 1va8A12 THR 25 HA -0.04 0.22 0.87 -0.75 4.39 4.68 1va8A12 THR 25 HB -0.04 0.01 -0.05 -0.04 4.32 4.20 1va8A12 THR 25 HG23 -0.05 0.02 -0.10 -0.04 1.22 1.05 1va8A12 VAL 26 H -0.06 0.22 0.00 -0.55 8.24 7.86 1va8A12 VAL 26 HA -0.13 0.17 0.85 -0.75 4.13 4.26 1va8A12 VAL 26 HB -0.33 -0.01 -0.22 -0.04 2.12 1.51 1va8A12 VAL 26 HG13 -0.65 0.00 -0.26 -0.04 0.97 0.03 1va8A12 VAL 26 HG23 -0.14 0.02 -0.10 -0.04 0.95 0.70 1va8A12 LYS 27 H -0.07 0.42 0.18 -0.55 8.42 8.40 1va8A12 LYS 27 HA -0.02 0.11 0.98 -0.75 4.32 4.64 1va8A12 LYS 27 HB2 -0.03 -0.04 0.07 -0.04 1.87 1.83 1va8A12 LYS 27 HB3 -0.02 0.04 0.21 -0.04 1.79 1.98 1va8A12 LYS 27 HG2 -0.01 0.07 0.06 -0.04 1.46 1.55 1va8A12 LYS 27 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.40 1va8A12 LYS 27 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.57 1va8A12 LYS 27 HD3 -0.01 0.01 -0.09 -0.04 1.68 1.55 1va8A12 LYS 27 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 1va8A12 LYS 27 HE3 -0.01 0.00 0.01 -0.04 2.99 2.96 1va8A12 ILE 28 H 0.01 0.13 0.14 -0.55 8.25 7.98 1va8A12 ILE 28 HA 0.04 0.33 0.85 -0.75 4.18 4.65 1va8A12 ILE 28 HB 0.04 0.00 0.02 -0.04 1.89 1.91 1va8A12 ILE 28 HG12 0.04 -0.05 -0.21 -0.04 1.49 1.22 1va8A12 ILE 28 HG13 0.01 -0.00 -0.26 -0.04 1.21 0.92 1va8A12 ILE 28 HG23 0.06 -0.03 -0.21 -0.04 0.93 0.70 1va8A12 ILE 28 HD13 0.08 -0.02 -0.20 -0.04 0.88 0.70 1va8A12 VAL 29 H 0.11 0.36 0.23 -0.55 8.24 8.39 1va8A12 VAL 29 HA 0.05 0.10 0.73 -0.75 4.13 4.25 1va8A12 VAL 29 HB 0.03 -0.05 -0.02 -0.04 2.12 2.04 1va8A12 VAL 29 HG13 0.01 0.09 -0.00 -0.04 0.97 1.02 1va8A12 VAL 29 HG23 0.07 0.10 0.03 -0.04 0.95 1.10 1va8A12 ARG 30 H 0.06 0.20 0.08 -0.55 8.46 8.24 1va8A12 ARG 30 HA 0.12 0.29 0.82 -0.75 4.34 4.81 1va8A12 ARG 30 HB2 0.05 0.00 0.14 -0.04 1.90 2.05 1va8A12 ARG 30 HB3 0.06 0.01 -0.10 -0.04 1.80 1.72 1va8A12 ARG 30 HG2 0.05 0.04 -0.22 -0.04 1.67 1.50 1va8A12 ARG 30 HG3 0.06 -0.12 -0.17 -0.04 1.67 1.41 1va8A12 ARG 30 HD2 0.04 0.02 -0.03 -0.04 3.22 3.21 1va8A12 ARG 30 HD3 0.04 0.02 -0.06 -0.04 3.22 3.17 1va8A12 ILE 31 H 0.21 0.60 0.36 -0.55 8.25 8.88 1va8A12 ILE 31 HA 0.05 0.16 0.84 -0.75 4.18 4.47 1va8A12 ILE 31 HB 0.15 -0.01 0.06 -0.04 1.89 2.05 1va8A12 ILE 31 HG12 -0.04 0.05 -0.13 -0.04 1.49 1.33 1va8A12 ILE 31 HG13 -0.01 0.01 -0.30 -0.04 1.21 0.88 1va8A12 ILE 31 HG23 -0.00 -0.00 -0.31 -0.04 0.93 0.58 1va8A12 ILE 31 HD13 -0.36 -0.01 -0.16 -0.04 0.88 0.31 1va8A12 GLU 32 H 0.04 0.20 0.11 -0.55 8.60 8.40 1va8A12 GLU 32 HA 0.06 0.08 0.54 -0.75 4.29 4.22 1va8A12 GLU 32 HB2 0.03 0.01 0.16 -0.04 2.09 2.24 1va8A12 GLU 32 HB3 0.03 0.01 -0.04 -0.04 1.99 1.96 1va8A12 GLU 32 HG2 0.04 -0.03 -0.12 -0.04 2.34 2.19 1va8A12 GLU 32 HG3 0.03 0.06 -0.03 -0.04 2.34 2.36 1va8A12 LYS 33 H 0.08 0.59 0.05 -0.55 8.42 8.59 1va8A12 LYS 33 HA 0.05 0.16 0.91 -0.75 4.32 4.69 1va8A12 LYS 33 HB2 0.12 0.00 -0.09 -0.04 1.87 1.86 1va8A12 LYS 33 HB3 0.10 0.02 0.01 -0.04 1.79 1.88 1va8A12 LYS 33 HG2 0.07 0.15 0.13 -0.04 1.46 1.76 1va8A12 LYS 33 HG3 0.05 -0.07 0.02 -0.04 1.46 1.42 1va8A12 LYS 33 HD2 0.09 -0.13 -0.11 -0.04 1.69 1.50 1va8A12 LYS 33 HD3 0.13 0.02 -0.11 -0.04 1.68 1.68 1va8A12 LYS 33 HE2 0.07 0.26 -0.08 -0.04 2.99 3.20 1va8A12 LYS 33 HE3 0.04 0.18 -0.06 -0.04 2.99 3.12 1va8A12 ALA 34 H 0.05 0.20 0.24 -0.55 8.40 8.33 1va8A12 ALA 34 HA 0.04 0.22 0.98 -0.75 4.34 4.83 1va8A12 ALA 34 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 1va8A12 ARG 35 H -0.05 0.17 0.14 -0.55 8.46 8.17 1va8A12 ARG 35 HA 0.05 0.35 0.60 -0.75 4.34 4.59 1va8A12 ARG 35 HB2 -0.41 -0.01 0.10 -0.04 1.90 1.54 1va8A12 ARG 35 HB3 -0.13 -0.04 0.07 -0.04 1.80 1.66 1va8A12 ARG 35 HG2 -0.06 -0.05 0.15 -0.04 1.67 1.67 1va8A12 ARG 35 HG3 0.00 0.17 0.16 -0.04 1.67 1.96 1va8A12 ARG 35 HD2 -0.67 -0.00 0.02 -0.04 3.22 2.53 1va8A12 ARG 35 HD3 -0.16 -0.06 0.03 -0.04 3.22 2.99 1va8A12 ASP 36 H 0.00 -0.11 -0.62 -0.55 8.40 7.13 1va8A12 ASP 36 HA 0.00 0.23 0.63 -0.75 4.63 4.73 1va8A12 ASP 36 HB2 -0.01 0.00 0.17 -0.04 2.71 2.84 1va8A12 ASP 36 HB3 -0.01 0.09 -0.09 -0.04 2.70 2.65 1va8A12 ILE 37 H 0.02 0.36 -0.10 -0.55 8.25 7.98 1va8A12 ILE 37 HA 0.00 0.28 1.00 -0.75 4.18 4.70 1va8A12 ILE 37 HB 0.02 -0.28 0.19 -0.04 1.89 1.78 1va8A12 ILE 37 HG12 0.00 0.07 -0.24 -0.04 1.49 1.28 1va8A12 ILE 37 HG13 0.01 -0.04 -0.03 -0.04 1.21 1.10 1va8A12 ILE 37 HG23 0.01 0.04 -0.06 -0.04 0.93 0.89 1va8A12 ILE 37 HD13 -0.00 0.03 0.06 -0.04 0.88 0.93 1va8A12 PRO 38 HA -0.02 0.11 0.53 -0.51 4.44 4.54 1va8A12 PRO 38 HB2 -0.04 -0.08 -0.08 -0.04 2.28 2.05 1va8A12 PRO 38 HB3 -0.03 0.06 0.04 -0.04 2.02 2.05 1va8A12 PRO 38 HG2 -0.02 0.05 0.01 -0.04 2.03 2.03 1va8A12 PRO 38 HG3 -0.02 0.07 0.04 -0.04 2.03 2.09 1va8A12 PRO 38 HD2 -0.01 0.11 0.23 -0.04 3.68 3.97 1va8A12 PRO 38 HD3 -0.01 0.28 0.21 -0.04 3.65 4.09 1va8A12 LEU 39 H -0.05 0.17 0.15 -0.55 8.37 8.10 1va8A12 LEU 39 HA -0.01 0.10 0.37 -0.75 4.35 4.06 1va8A12 LEU 39 HB2 -0.02 0.13 0.12 -0.04 1.64 1.82 1va8A12 LEU 39 HB3 -0.12 -0.10 0.17 -0.04 1.64 1.56 1va8A12 LEU 39 HG -0.05 -0.11 -0.17 -0.04 1.64 1.26 1va8A12 LEU 39 HD13 0.05 0.01 -0.05 -0.04 0.93 0.89 1va8A12 LEU 39 HD23 -0.01 0.03 -0.01 -0.04 0.89 0.85 1va8A12 GLY 40 H -0.09 0.10 -0.04 -0.55 8.43 7.86 1va8A12 GLY 40 HA2 -0.06 0.05 0.22 -0.51 4.01 3.70 1va8A12 GLY 40 HA3 -0.05 0.12 0.36 -0.51 4.01 3.93 1va8A12 ALA 41 H -0.10 0.15 -0.13 -0.55 8.40 7.77 1va8A12 ALA 41 HA -0.06 -0.01 0.89 -0.75 4.34 4.41 1va8A12 ALA 41 HB3 -0.06 0.04 -0.11 -0.04 1.41 1.23 1va8A12 THR 42 H -0.02 0.49 0.16 -0.55 8.28 8.35 1va8A12 THR 42 HA 0.05 0.14 0.71 -0.75 4.39 4.53 1va8A12 THR 42 HB 0.02 -0.19 0.09 -0.04 4.32 4.20 1va8A12 THR 42 HG23 0.07 0.04 0.02 -0.04 1.22 1.31 1va8A12 VAL 43 H 0.29 0.30 0.25 -0.55 8.24 8.52 1va8A12 VAL 43 HA 0.09 -0.07 0.93 -0.75 4.13 4.32 1va8A12 VAL 43 HB 0.10 0.05 -0.12 -0.04 2.12 2.11 1va8A12 VAL 43 HG13 0.26 0.04 -0.38 -0.04 0.97 0.86 1va8A12 VAL 43 HG23 0.08 0.01 -0.19 -0.04 0.95 0.81 1va8A12 ARG 44 H 0.04 1.20 0.34 -0.55 8.46 9.48 1va8A12 ARG 44 HA 0.02 0.14 0.97 -0.75 4.34 4.72 1va8A12 ARG 44 HB2 0.01 0.05 0.01 -0.04 1.90 1.93 1va8A12 ARG 44 HB3 0.01 0.01 0.00 -0.04 1.80 1.77 1va8A12 ARG 44 HG2 0.03 -0.04 -0.18 -0.04 1.67 1.44 1va8A12 ARG 44 HG3 0.02 0.03 -0.23 -0.04 1.67 1.46 1va8A12 ARG 44 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.16 1va8A12 ARG 44 HD3 0.01 0.04 -0.05 -0.04 3.22 3.19 1va8A12 ASN 45 H -0.02 0.17 0.17 -0.55 8.53 8.31 1va8A12 ASN 45 HA -0.04 0.21 0.94 -0.75 4.76 5.12 1va8A12 ASN 45 HB2 -0.07 -0.14 0.14 -0.04 2.88 2.77 1va8A12 ASN 45 HB3 -0.03 0.02 0.21 -0.04 2.79 2.95 1va8A12 ASN 45 HD21 -0.03 0.11 -0.05 -0.04 7.03 7.01 1va8A12 ASN 45 HD22 -0.03 -0.04 -0.05 -0.04 7.74 7.59 1va8A12 GLU 46 H -0.01 0.71 0.34 -0.55 8.60 9.09 1va8A12 GLU 46 HA -0.01 0.19 0.82 -0.75 4.29 4.54 1va8A12 GLU 46 HB2 -0.00 0.18 0.08 -0.04 2.09 2.31 1va8A12 GLU 46 HB3 -0.00 -0.10 0.09 -0.04 1.99 1.94 1va8A12 GLU 46 HG2 0.00 -0.01 -0.20 -0.04 2.34 2.09 1va8A12 GLU 46 HG3 0.00 0.02 -0.07 -0.04 2.34 2.25 1va8A12 MET 47 H -0.00 0.15 0.15 -0.55 8.47 8.21 1va8A12 MET 47 HA -0.01 0.07 0.37 -0.75 4.52 4.19 1va8A12 MET 47 HB2 -0.00 -0.11 0.09 -0.04 2.15 2.09 1va8A12 MET 47 HB3 -0.00 0.07 0.00 -0.04 2.03 2.06 1va8A12 MET 47 HG2 -0.00 -0.01 0.15 -0.04 2.63 2.72 1va8A12 MET 47 HG3 0.00 0.01 0.07 -0.04 2.56 2.60 1va8A12 MET 47 HE3 -0.00 0.00 0.05 -0.04 2.10 2.11 1va8A12 ASP 48 H -0.00 -0.11 -0.30 -0.55 8.40 7.45 1va8A12 ASP 48 HA -0.01 0.26 0.67 -0.75 4.63 4.81 1va8A12 ASP 48 HB2 0.00 -0.04 -0.01 -0.04 2.71 2.62 1va8A12 ASP 48 HB3 -0.00 0.00 0.17 -0.04 2.70 2.83 1va8A12 SER 49 H -0.00 0.17 -0.07 -0.55 8.46 8.01 1va8A12 SER 49 HA 0.00 0.15 0.99 -0.75 4.49 4.88 1va8A12 SER 49 HB2 0.00 -0.09 -0.04 -0.04 3.95 3.78 1va8A12 SER 49 HB3 0.01 0.10 -0.06 -0.04 3.93 3.93 1va8A12 VAL 50 H 0.01 0.27 0.12 -0.55 8.24 8.08 1va8A12 VAL 50 HA -0.01 0.25 1.04 -0.75 4.13 4.66 1va8A12 VAL 50 HB 0.01 0.12 0.10 -0.04 2.12 2.31 1va8A12 VAL 50 HG13 0.04 -0.03 -0.18 -0.04 0.97 0.76 1va8A12 VAL 50 HG23 -0.03 0.01 -0.23 -0.04 0.95 0.66 1va8A12 ILE 51 H 0.01 0.55 0.25 -0.55 8.25 8.51 1va8A12 ILE 51 HA 0.02 0.33 0.97 -0.75 4.18 4.76 1va8A12 ILE 51 HB 0.01 -0.03 -0.01 -0.04 1.89 1.82 1va8A12 ILE 51 HG12 0.01 -0.05 -0.36 -0.04 1.49 1.04 1va8A12 ILE 51 HG13 0.01 0.02 -0.15 -0.04 1.21 1.05 1va8A12 ILE 51 HG23 0.01 0.05 -0.16 -0.04 0.93 0.80 1va8A12 ILE 51 HD13 0.01 0.01 -0.35 -0.04 0.88 0.51 1va8A12 ILE 52 H 0.03 0.54 0.20 -0.55 8.25 8.47 1va8A12 ILE 52 HA 0.05 0.05 0.55 -0.75 4.18 4.08 1va8A12 ILE 52 HB 0.02 -0.24 0.24 -0.04 1.89 1.87 1va8A12 ILE 52 HG12 0.04 0.29 0.19 -0.04 1.49 1.97 1va8A12 ILE 52 HG13 0.02 0.04 0.03 -0.04 1.21 1.26 1va8A12 ILE 52 HG23 -0.00 -0.02 -0.42 -0.04 0.93 0.44 1va8A12 ILE 52 HD13 0.05 0.01 -0.10 -0.04 0.88 0.80 1va8A12 SER 53 H 0.04 0.51 0.09 -0.55 8.46 8.55 1va8A12 SER 53 HA 0.02 0.23 0.89 -0.75 4.49 4.88 1va8A12 SER 53 HB2 0.03 0.05 -0.09 -0.04 3.95 3.89 1va8A12 SER 53 HB3 0.05 -0.11 -0.38 -0.04 3.93 3.45 1va8A12 ARG 54 H 0.01 0.25 0.13 -0.55 8.46 8.30 1va8A12 ARG 54 HA -0.03 0.22 0.68 -0.75 4.34 4.45 1va8A12 ARG 54 HB2 -0.01 0.12 -0.17 -0.04 1.90 1.80 1va8A12 ARG 54 HB3 -0.01 -0.10 -0.08 -0.04 1.80 1.57 1va8A12 ARG 54 HG2 -0.04 -0.01 -0.24 -0.04 1.67 1.34 1va8A12 ARG 54 HG3 -0.04 0.01 0.12 -0.04 1.67 1.72 1va8A12 ARG 54 HD2 -0.01 -0.00 -0.06 -0.04 3.22 3.10 1va8A12 ARG 54 HD3 -0.02 -0.02 -0.09 -0.04 3.22 3.04 1va8A12 ILE 55 H -0.07 0.28 0.13 -0.55 8.25 8.03 1va8A12 ILE 55 HA -0.08 0.07 1.11 -0.75 4.18 4.53 1va8A12 ILE 55 HB -0.19 -0.01 0.13 -0.04 1.89 1.77 1va8A12 ILE 55 HG12 -0.14 -0.19 -0.43 -0.04 1.49 0.68 1va8A12 ILE 55 HG13 -0.27 0.26 -0.09 -0.04 1.21 1.07 1va8A12 ILE 55 HG23 -0.13 0.06 -0.07 -0.04 0.93 0.75 1va8A12 ILE 55 HD13 -0.08 0.03 -0.22 -0.04 0.88 0.56 1va8A12 VAL 56 H -0.06 0.52 0.25 -0.55 8.24 8.40 1va8A12 VAL 56 HA -0.04 0.07 0.69 -0.75 4.13 4.09 1va8A12 VAL 56 HB -0.05 -0.07 0.11 -0.04 2.12 2.07 1va8A12 VAL 56 HG13 -0.03 0.04 0.05 -0.04 0.97 0.98 1va8A12 VAL 56 HG23 -0.05 -0.07 -0.28 -0.04 0.95 0.50 1va8A12 LYS 57 H -0.03 0.11 0.21 -0.55 8.42 8.16 1va8A12 LYS 57 HA -0.04 0.10 0.63 -0.75 4.32 4.27 1va8A12 LYS 57 HB2 -0.03 0.06 0.11 -0.04 1.87 1.98 1va8A12 LYS 57 HB3 -0.02 -0.01 0.16 -0.04 1.79 1.88 1va8A12 LYS 57 HG2 -0.02 0.01 -0.21 -0.04 1.46 1.20 1va8A12 LYS 57 HG3 -0.02 -0.09 0.07 -0.04 1.46 1.38 1va8A12 LYS 57 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.66 1va8A12 LYS 57 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 1va8A12 LYS 57 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 1va8A12 LYS 57 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1va8A12 GLY 58 H -0.02 0.18 0.16 -0.55 8.43 8.19 1va8A12 GLY 58 HA2 -0.02 0.04 0.33 -0.51 4.01 3.85 1va8A12 GLY 58 HA3 -0.02 0.13 0.52 -0.51 4.01 4.13 1va8A12 GLY 59 H -0.04 0.16 -0.62 -0.55 8.43 7.39 1va8A12 GLY 59 HA2 -0.03 0.22 0.42 -0.51 4.01 4.10 1va8A12 GLY 59 HA3 -0.05 0.10 0.36 -0.51 4.01 3.91 1va8A12 ALA 60 H -0.02 0.42 0.20 -0.55 8.40 8.45 1va8A12 ALA 60 HA -0.02 0.03 0.30 -0.75 4.34 3.89 1va8A12 ALA 60 HB3 0.00 0.01 0.02 -0.04 1.41 1.41 1va8A12 ALA 61 H -0.06 0.28 -0.68 -0.55 8.40 7.39 1va8A12 ALA 61 HA -0.16 0.02 0.34 -0.75 4.34 3.79 1va8A12 ALA 61 HB3 -0.13 0.01 -0.07 -0.04 1.41 1.19 1va8A12 GLU 62 H -0.07 0.20 0.05 -0.55 8.60 8.24 1va8A12 GLU 62 HA -0.05 0.06 0.42 -0.75 4.29 3.96 1va8A12 GLU 62 HB2 -0.07 0.06 0.04 -0.04 2.09 2.08 1va8A12 GLU 62 HB3 -0.05 -0.06 0.30 -0.04 1.99 2.14 1va8A12 GLU 62 HG2 -0.03 -0.10 -0.13 -0.04 2.34 2.04 1va8A12 GLU 62 HG3 -0.03 0.06 -0.10 -0.04 2.34 2.23 1va8A12 LYS 63 H -0.03 0.52 -0.16 -0.55 8.42 8.20 1va8A12 LYS 63 HA -0.01 -0.02 0.27 -0.75 4.32 3.81 1va8A12 LYS 63 HB2 -0.01 0.01 -0.05 -0.04 1.87 1.77 1va8A12 LYS 63 HB3 -0.01 0.00 -0.05 -0.04 1.79 1.69 1va8A12 LYS 63 HG2 -0.02 -0.17 -0.11 -0.04 1.46 1.12 1va8A12 LYS 63 HG3 -0.02 0.09 -0.85 -0.04 1.46 0.63 1va8A12 LYS 63 HD2 -0.01 -0.04 -0.05 -0.04 1.69 1.56 1va8A12 LYS 63 HD3 -0.01 0.21 -0.07 -0.04 1.68 1.77 1va8A12 LYS 63 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.93 1va8A12 LYS 63 HE3 -0.01 -0.03 -0.12 -0.04 2.99 2.79 1va8A12 SER 64 H -0.02 0.45 -0.22 -0.55 8.46 8.11 1va8A12 SER 64 HA -0.01 0.01 0.39 -0.75 4.49 4.14 1va8A12 SER 64 HB2 -0.01 -0.04 0.08 -0.04 3.95 3.93 1va8A12 SER 64 HB3 -0.01 -0.05 0.15 -0.04 3.93 3.98 1va8A12 GLY 65 H -0.02 0.21 -0.57 -0.55 8.43 7.51 1va8A12 GLY 65 HA2 0.04 -0.06 0.38 -0.51 4.01 3.86 1va8A12 GLY 65 HA3 0.04 0.01 0.38 -0.51 4.01 3.93 1va8A12 LEU 66 H -0.04 0.24 -0.19 -0.55 8.37 7.83 1va8A12 LEU 66 HA -0.01 0.23 0.77 -0.75 4.35 4.59 1va8A12 LEU 66 HB2 -0.08 -0.06 -0.10 -0.04 1.64 1.36 1va8A12 LEU 66 HB3 -0.02 -0.04 0.04 -0.04 1.64 1.59 1va8A12 LEU 66 HG -0.02 -0.08 -0.35 -0.04 1.64 1.15 1va8A12 LEU 66 HD13 0.01 -0.06 -0.19 -0.04 0.93 0.66 1va8A12 LEU 66 HD23 -0.00 0.04 -0.26 -0.04 0.89 0.63 1va8A12 LEU 67 H 0.00 0.24 -0.27 -0.55 8.37 7.79 1va8A12 LEU 67 HA -0.04 0.15 0.72 -0.75 4.35 4.43 1va8A12 LEU 67 HB2 -0.16 -0.08 -0.07 -0.04 1.64 1.30 1va8A12 LEU 67 HB3 -0.13 -0.01 -0.12 -0.04 1.64 1.34 1va8A12 LEU 67 HG -0.35 0.03 -0.67 -0.04 1.64 0.60 1va8A12 LEU 67 HD13 -0.76 -0.02 -0.14 -0.04 0.93 -0.03 1va8A12 LEU 67 HD23 -0.34 0.03 -0.07 -0.04 0.89 0.47 1va8A12 HIS 68 H 0.08 0.23 0.03 -0.55 8.41 8.20 1va8A12 HIS 68 HA -0.03 0.17 0.76 -0.75 4.63 4.77 1va8A12 HIS 68 HB2 -0.02 0.00 -0.18 -0.04 3.26 3.02 1va8A12 HIS 68 HB3 -0.02 0.12 -0.12 -0.04 3.20 3.14 1va8A12 HIS 68 HD2 -0.03 0.00 -0.41 -0.04 6.97 6.48 1va8A12 HIS 68 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 1va8A12 GLU 69 H -0.04 0.15 0.01 -0.55 8.60 8.18 1va8A12 GLU 69 HA 0.01 -0.07 0.17 -0.75 4.29 3.65 1va8A12 GLU 69 HB2 0.02 0.01 0.04 -0.04 2.09 2.11 1va8A12 GLU 69 HB3 0.01 0.16 -0.12 -0.04 1.99 1.99 1va8A12 GLU 69 HG2 -0.03 -0.11 -0.85 -0.04 2.34 1.31 1va8A12 GLU 69 HG3 -0.08 -0.10 -0.10 -0.04 2.34 2.02 1va8A12 GLY 70 H 0.02 0.23 0.21 -0.55 8.43 8.35 1va8A12 GLY 70 HA2 0.02 0.02 0.36 -0.51 4.01 3.89 1va8A12 GLY 70 HA3 0.02 0.23 0.84 -0.51 4.01 4.59 1va8A12 ASP 71 H 0.03 0.36 0.01 -0.55 8.40 8.25 1va8A12 ASP 71 HA 0.02 0.37 0.54 -0.75 4.63 4.80 1va8A12 ASP 71 HB2 0.03 0.21 0.20 -0.04 2.71 3.11 1va8A12 ASP 71 HB3 0.04 -0.06 -0.11 -0.04 2.70 2.52 1va8A12 GLU 72 H 0.00 0.38 0.36 -0.55 8.60 8.80 1va8A12 GLU 72 HA 0.02 0.40 1.14 -0.75 4.29 5.09 1va8A12 GLU 72 HB2 0.00 0.03 0.07 -0.04 2.09 2.15 1va8A12 GLU 72 HB3 -0.01 -0.04 0.28 -0.04 1.99 2.19 1va8A12 GLU 72 HG2 -0.00 -0.05 -0.21 -0.04 2.34 2.04 1va8A12 GLU 72 HG3 0.01 0.08 -0.05 -0.04 2.34 2.34 1va8A12 VAL 73 H 0.05 0.30 0.16 -0.55 8.24 8.20 1va8A12 VAL 73 HA 0.04 0.23 0.71 -0.75 4.13 4.35 1va8A12 VAL 73 HB 0.16 -0.02 -0.12 -0.04 2.12 2.11 1va8A12 VAL 73 HG13 0.09 -0.00 -0.02 -0.04 0.97 1.00 1va8A12 VAL 73 HG23 0.06 -0.02 -0.29 -0.04 0.95 0.66 1va8A12 LEU 74 H -0.00 0.74 0.50 -0.55 8.37 9.06 1va8A12 LEU 74 HA 0.03 0.02 1.05 -0.75 4.35 4.70 1va8A12 LEU 74 HB2 0.07 0.02 0.06 -0.04 1.64 1.74 1va8A12 LEU 74 HB3 0.08 -0.06 0.14 -0.04 1.64 1.76 1va8A12 LEU 74 HG -0.06 0.17 -0.00 -0.04 1.64 1.71 1va8A12 LEU 74 HD13 -0.18 -0.01 -0.06 -0.04 0.93 0.64 1va8A12 LEU 74 HD23 0.01 0.00 -0.15 -0.04 0.89 0.71 1va8A12 GLU 75 H 0.02 0.30 0.35 -0.55 8.60 8.72 1va8A12 GLU 75 HA 0.02 0.38 0.83 -0.75 4.29 4.77 1va8A12 GLU 75 HB2 0.19 -0.07 -0.09 -0.04 2.09 2.08 1va8A12 GLU 75 HB3 0.08 -0.10 -0.15 -0.04 1.99 1.77 1va8A12 GLU 75 HG2 0.04 0.13 -0.65 -0.04 2.34 1.81 1va8A12 GLU 75 HG3 0.07 0.02 -0.12 -0.04 2.34 2.27 1va8A12 ILE 76 H -0.05 1.06 0.16 -0.55 8.25 8.87 1va8A12 ILE 76 HA -0.20 0.32 1.05 -0.75 4.18 4.60 1va8A12 ILE 76 HB -0.17 0.09 0.01 -0.04 1.89 1.77 1va8A12 ILE 76 HG12 -0.49 -0.04 0.01 -0.04 1.49 0.94 1va8A12 ILE 76 HG13 -0.13 -0.06 -0.53 -0.04 1.21 0.45 1va8A12 ILE 76 HG23 -0.49 0.00 -0.20 -0.04 0.93 0.20 1va8A12 ILE 76 HD13 -0.44 0.00 -0.13 -0.04 0.88 0.28 1va8A12 ASN 77 H -0.09 0.90 0.32 -0.55 8.53 9.12 1va8A12 ASN 77 HA -0.03 -0.03 0.45 -0.75 4.76 4.39 1va8A12 ASN 77 HB2 -0.11 0.05 -0.40 -0.04 2.88 2.38 1va8A12 ASN 77 HB3 -0.05 0.07 0.25 -0.04 2.79 3.01 1va8A12 ASN 77 HD21 -0.06 0.03 -0.00 -0.04 7.03 6.96 1va8A12 ASN 77 HD22 -0.02 0.19 -0.03 -0.04 7.74 7.83 1va8A12 GLY 78 H -0.02 0.01 -0.71 -0.55 8.43 7.16 1va8A12 GLY 78 HA2 0.02 -0.09 0.24 -0.51 4.01 3.66 1va8A12 GLY 78 HA3 -0.00 0.25 0.79 -0.51 4.01 4.54 1va8A12 ILE 79 H -0.04 0.55 -0.23 -0.55 8.25 7.99 1va8A12 ILE 79 HA -0.02 0.04 0.53 -0.75 4.18 3.98 1va8A12 ILE 79 HB -0.06 0.13 0.18 -0.04 1.89 2.10 1va8A12 ILE 79 HG12 -0.03 -0.00 0.01 -0.04 1.49 1.43 1va8A12 ILE 79 HG13 -0.03 -0.03 -0.03 -0.04 1.21 1.08 1va8A12 ILE 79 HG23 -0.03 0.07 -0.06 -0.04 0.93 0.87 1va8A12 ILE 79 HD13 -0.05 0.08 0.02 -0.04 0.88 0.89 1va8A12 GLU 80 H -0.00 0.09 0.21 -0.55 8.60 8.35 1va8A12 GLU 80 HA 0.02 0.13 0.58 -0.75 4.29 4.27 1va8A12 GLU 80 HB2 0.01 -0.01 0.18 -0.04 2.09 2.23 1va8A12 GLU 80 HB3 0.01 0.03 -0.02 -0.04 1.99 1.96 1va8A12 GLU 80 HG2 0.04 -0.02 0.24 -0.04 2.34 2.56 1va8A12 GLU 80 HG3 0.03 -0.00 0.10 -0.04 2.34 2.42 1va8A12 ILE 81 H 0.02 0.19 0.33 -0.55 8.25 8.25 1va8A12 ILE 81 HA -0.01 0.12 0.71 -0.75 4.18 4.24 1va8A12 ILE 81 HB 0.02 -0.10 -0.41 -0.04 1.89 1.35 1va8A12 ILE 81 HG12 -0.02 0.29 -0.95 -0.04 1.49 0.77 1va8A12 ILE 81 HG13 -0.01 -0.14 -0.74 -0.04 1.21 0.27 1va8A12 ILE 81 HG23 0.01 -0.05 -0.21 -0.04 0.93 0.65 1va8A12 ILE 81 HD13 -0.01 -0.03 -0.19 -0.04 0.88 0.62 1va8A12 ARG 82 H 0.03 0.13 0.33 -0.55 8.46 8.39 1va8A12 ARG 82 HA 0.01 -0.05 0.52 -0.75 4.34 4.06 1va8A12 ARG 82 HB2 0.04 -0.05 0.29 -0.04 1.90 2.15 1va8A12 ARG 82 HB3 0.02 -0.00 0.18 -0.04 1.80 1.96 1va8A12 ARG 82 HG2 0.02 -0.04 0.05 -0.04 1.67 1.66 1va8A12 ARG 82 HG3 0.01 0.37 0.20 -0.04 1.67 2.22 1va8A12 ARG 82 HD2 0.02 -0.07 0.08 -0.04 3.22 3.21 1va8A12 ARG 82 HD3 0.03 -0.02 0.14 -0.04 3.22 3.32 1va8A12 GLY 83 H -0.00 0.05 -0.12 -0.55 8.43 7.82 1va8A12 GLY 83 HA2 -0.01 -0.07 0.38 -0.51 4.01 3.79 1va8A12 GLY 83 HA3 -0.01 0.10 0.74 -0.51 4.01 4.34 1va8A12 LYS 84 H -0.01 0.53 -0.50 -0.55 8.42 7.89 1va8A12 LYS 84 HA -0.03 -0.09 0.30 -0.75 4.32 3.75 1va8A12 LYS 84 HB2 -0.02 0.08 0.06 -0.04 1.87 1.95 1va8A12 LYS 84 HB3 -0.03 -0.15 -0.08 -0.04 1.79 1.49 1va8A12 LYS 84 HG2 -0.01 -0.06 -0.10 -0.04 1.46 1.24 1va8A12 LYS 84 HG3 -0.01 -0.01 -0.29 -0.04 1.46 1.10 1va8A12 LYS 84 HD2 -0.02 0.01 -0.12 -0.04 1.69 1.52 1va8A12 LYS 84 HD3 -0.02 -0.09 -0.12 -0.04 1.68 1.42 1va8A12 LYS 84 HE2 -0.01 -0.08 -0.37 -0.04 2.99 2.49 1va8A12 LYS 84 HE3 -0.02 0.02 -0.07 -0.04 2.99 2.88 1va8A12 ASP 85 H -0.05 0.05 0.20 -0.55 8.40 8.05 1va8A12 ASP 85 HA -0.07 0.25 0.48 -0.75 4.63 4.53 1va8A12 ASP 85 HB2 -0.05 0.17 0.17 -0.04 2.71 2.97 1va8A12 ASP 85 HB3 -0.07 -0.21 0.14 -0.04 2.70 2.51 1va8A12 VAL 86 H -0.16 0.22 0.14 -0.55 8.24 7.90 1va8A12 VAL 86 HA -0.44 0.11 0.22 -0.75 4.13 3.27 1va8A12 VAL 86 HB -0.19 0.02 0.08 -0.04 2.12 1.98 1va8A12 VAL 86 HG13 -0.19 -0.02 -0.05 -0.04 0.97 0.67 1va8A12 VAL 86 HG23 -0.45 0.02 -0.05 -0.04 0.95 0.43 1va8A12 ASN 87 H -0.21 0.03 -0.44 -0.55 8.53 7.36 1va8A12 ASN 87 HA -0.12 0.10 0.44 -0.75 4.76 4.42 1va8A12 ASN 87 HB2 -0.06 -0.03 0.06 -0.04 2.88 2.81 1va8A12 ASN 87 HB3 -0.02 0.07 -0.09 -0.04 2.79 2.70 1va8A12 ASN 87 HD21 0.01 -0.07 -0.04 -0.04 7.03 6.89 1va8A12 ASN 87 HD22 0.09 0.05 -0.01 -0.04 7.74 7.83 1va8A12 GLU 88 H -0.10 0.01 -0.16 -0.55 8.60 7.80 1va8A12 GLU 88 HA -0.01 0.05 0.30 -0.75 4.29 3.87 1va8A12 GLU 88 HB2 -0.06 -0.07 0.21 -0.04 2.09 2.13 1va8A12 GLU 88 HB3 -0.03 0.09 -0.07 -0.04 1.99 1.93 1va8A12 GLU 88 HG2 -0.02 0.00 0.03 -0.04 2.34 2.31 1va8A12 GLU 88 HG3 -0.03 -0.06 0.08 -0.04 2.34 2.29 1va8A12 VAL 89 H -0.12 0.52 -0.29 -0.55 8.24 7.81 1va8A12 VAL 89 HA 0.01 0.07 0.28 -0.75 4.13 3.74 1va8A12 VAL 89 HB -0.14 0.06 -0.07 -0.04 2.12 1.93 1va8A12 VAL 89 HG13 0.20 -0.01 -0.21 -0.04 0.97 0.91 1va8A12 VAL 89 HG23 -0.01 0.03 -0.14 -0.04 0.95 0.78 1va8A12 PHE 90 H -0.03 0.35 -0.40 -0.55 8.34 7.71 1va8A12 PHE 90 HA 0.03 -0.01 0.43 -0.75 4.62 4.31 1va8A12 PHE 90 HB2 0.01 0.09 0.32 -0.04 3.15 3.53 1va8A12 PHE 90 HB3 0.02 -0.05 0.05 -0.04 3.06 3.03 1va8A12 PHE 90 HD2 0.03 -0.08 -0.07 -0.04 7.28 7.11 1va8A12 PHE 90 HE2 0.02 -0.04 -0.03 -0.04 7.38 7.29 1va8A12 PHE 90 HZ 0.01 -0.16 0.11 -0.04 7.32 7.24 1va8A12 ASP 91 H 0.17 0.80 0.16 -0.55 8.40 8.98 1va8A12 ASP 91 HA 0.08 -0.04 0.30 -0.75 4.63 4.22 1va8A12 ASP 91 HB2 0.06 0.07 0.07 -0.04 2.71 2.87 1va8A12 ASP 91 HB3 0.03 0.04 -0.09 -0.04 2.70 2.65 1va8A12 LEU 92 H 0.07 0.28 -1.06 -0.55 8.37 7.12 1va8A12 LEU 92 HA 0.00 -0.00 0.45 -0.75 4.35 4.05 1va8A12 LEU 92 HB2 0.03 0.15 0.19 -0.04 1.64 1.96 1va8A12 LEU 92 HB3 -0.01 -0.06 0.01 -0.04 1.64 1.54 1va8A12 LEU 92 HG -0.00 -0.06 -0.06 -0.04 1.64 1.48 1va8A12 LEU 92 HD13 -0.01 -0.06 -0.24 -0.04 0.93 0.58 1va8A12 LEU 92 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.77 1va8A12 LEU 93 H 0.06 0.57 0.19 -0.55 8.37 8.64 1va8A12 LEU 93 HA -0.01 -0.05 0.31 -0.75 4.35 3.84 1va8A12 LEU 93 HB2 0.11 -0.02 0.17 -0.04 1.64 1.86 1va8A12 LEU 93 HB3 0.10 -0.03 -0.02 -0.04 1.64 1.65 1va8A12 LEU 93 HG 0.07 0.20 0.12 -0.04 1.64 1.99 1va8A12 LEU 93 HD13 0.32 -0.04 -0.07 -0.04 0.93 1.10 1va8A12 LEU 93 HD23 -0.13 -0.02 -0.07 -0.04 0.89 0.64 1va8A12 SER 94 H 0.06 0.55 -0.15 -0.55 8.46 8.38 1va8A12 SER 94 HA 0.04 -0.05 0.29 -0.75 4.49 4.01 1va8A12 SER 94 HB2 0.04 -0.12 -0.03 -0.04 3.95 3.80 1va8A12 SER 94 HB3 0.05 0.07 0.01 -0.04 3.93 4.02 1va8A12 ASP 95 H 0.02 0.37 -0.23 -0.55 8.40 8.01 1va8A12 ASP 95 HA 0.03 -0.09 0.40 -0.75 4.63 4.22 1va8A12 ASP 95 HB2 -0.00 0.25 0.28 -0.04 2.71 3.19 1va8A12 ASP 95 HB3 -0.04 -0.07 -0.02 -0.04 2.70 2.52 1va8A12 MET 96 H -0.06 0.41 -0.15 -0.55 8.47 8.12 1va8A12 MET 96 HA -0.43 -0.02 0.53 -0.75 4.52 3.84 1va8A12 MET 96 HB2 -0.07 -0.03 0.04 -0.04 2.15 2.05 1va8A12 MET 96 HB3 -0.13 -0.12 0.05 -0.04 2.03 1.79 1va8A12 MET 96 HG2 -0.12 -0.04 -0.07 -0.04 2.63 2.36 1va8A12 MET 96 HG3 -0.07 0.11 -0.26 -0.04 2.56 2.30 1va8A12 MET 96 HE3 -0.12 -0.03 -0.14 -0.04 2.10 1.77 1va8A12 HIS 97 H -0.29 0.22 0.17 -0.55 8.41 7.97 1va8A12 HIS 97 HA 0.03 0.07 0.28 -0.75 4.63 4.26 1va8A12 HIS 97 HB2 0.02 -0.17 -0.21 -0.04 3.26 2.86 1va8A12 HIS 97 HB3 0.02 0.24 -0.21 -0.04 3.20 3.21 1va8A12 HIS 97 HD2 0.01 0.20 -0.18 -0.04 6.97 6.96 1va8A12 HIS 97 HE1 0.01 -0.06 -0.01 -0.04 7.75 7.64 1va8A12 GLY 98 H 0.13 0.31 -0.08 -0.55 8.43 8.24 1va8A12 GLY 98 HA2 0.07 0.12 0.45 -0.51 4.01 4.15 1va8A12 GLY 98 HA3 0.09 0.10 0.66 -0.51 4.01 4.35 1va8A12 THR 99 H 0.05 0.12 0.15 -0.55 8.28 8.05 1va8A12 THR 99 HA 0.07 0.24 0.44 -0.75 4.39 4.38 1va8A12 THR 99 HB 0.04 -0.00 0.16 -0.04 4.32 4.48 1va8A12 THR 99 HG23 0.05 -0.00 -0.20 -0.04 1.22 1.02 1va8A12 LEU 100 H 0.11 0.77 0.48 -0.55 8.37 9.18 1va8A12 LEU 100 HA 0.00 0.13 0.82 -0.75 4.35 4.55 1va8A12 LEU 100 HB2 0.10 -0.06 0.01 -0.04 1.64 1.64 1va8A12 LEU 100 HB3 -0.13 -0.05 -0.07 -0.04 1.64 1.36 1va8A12 LEU 100 HG 0.05 0.11 -0.49 -0.04 1.64 1.27 1va8A12 LEU 100 HD13 0.17 0.00 -0.04 -0.04 0.93 1.01 1va8A12 LEU 100 HD23 -0.05 0.01 -0.21 -0.04 0.89 0.60 1va8A12 THR 101 H -0.03 0.14 0.16 -0.55 8.28 8.01 1va8A12 THR 101 HA 0.10 0.21 0.70 -0.75 4.39 4.64 1va8A12 THR 101 HB 0.01 -0.03 0.20 -0.04 4.32 4.46 1va8A12 THR 101 HG23 0.04 -0.00 -0.19 -0.04 1.22 1.03 1va8A12 PHE 102 H 0.30 0.93 0.34 -0.55 8.34 9.36 1va8A12 PHE 102 HA 0.02 0.07 0.78 -0.75 4.62 4.73 1va8A12 PHE 102 HB2 0.01 0.25 0.31 -0.04 3.15 3.69 1va8A12 PHE 102 HB3 0.01 -0.01 0.00 -0.04 3.06 3.03 1va8A12 PHE 102 HD2 0.02 0.07 -0.05 -0.04 7.28 7.28 1va8A12 PHE 102 HE2 0.03 0.00 -0.10 -0.04 7.38 7.27 1va8A12 PHE 102 HZ 0.03 -0.01 -0.10 -0.04 7.32 7.20 1va8A12 VAL 103 H 0.02 0.79 0.41 -0.55 8.24 8.92 1va8A12 VAL 103 HA 0.02 0.21 0.83 -0.75 4.13 4.43 1va8A12 VAL 103 HB 0.02 -0.13 0.35 -0.04 2.12 2.32 1va8A12 VAL 103 HG13 -0.14 0.01 -0.17 -0.04 0.97 0.63 1va8A12 VAL 103 HG23 0.06 -0.04 -0.27 -0.04 0.95 0.67 1va8A12 LEU 104 H 0.02 0.68 0.16 -0.55 8.37 8.69 1va8A12 LEU 104 HA -0.02 0.36 0.82 -0.75 4.35 4.76 1va8A12 LEU 104 HB2 0.03 -0.07 -0.36 -0.04 1.64 1.20 1va8A12 LEU 104 HB3 0.07 -0.07 -0.49 -0.04 1.64 1.11 1va8A12 LEU 104 HG 0.10 0.09 -0.21 -0.04 1.64 1.59 1va8A12 LEU 104 HD13 0.03 0.04 -0.12 -0.04 0.93 0.83 1va8A12 LEU 104 HD23 0.24 -0.02 -0.22 -0.04 0.89 0.86 1va8A12 ILE 105 H -0.02 0.25 0.22 -0.55 8.25 8.14 1va8A12 ILE 105 HA -0.04 0.18 1.03 -0.75 4.18 4.60 1va8A12 ILE 105 HB -0.03 -0.07 0.19 -0.04 1.89 1.94 1va8A12 ILE 105 HG12 -0.11 0.08 0.01 -0.04 1.49 1.42 1va8A12 ILE 105 HG13 -0.10 -0.05 -0.06 -0.04 1.21 0.95 1va8A12 ILE 105 HG23 -0.03 0.10 -0.00 -0.04 0.93 0.95 1va8A12 ILE 105 HD13 -0.07 -0.01 -0.03 -0.04 0.88 0.74 1va8A12 PRO 106 HA -0.00 0.01 0.44 -0.51 4.44 4.38 1va8A12 PRO 106 HB2 -0.03 0.02 -0.02 -0.04 2.28 2.21 1va8A12 PRO 106 HB3 -0.02 0.05 -0.01 -0.04 2.02 2.00 1va8A12 PRO 106 HG2 -0.03 0.03 0.11 -0.04 2.03 2.11 1va8A12 PRO 106 HG3 -0.02 0.08 0.07 -0.04 2.03 2.11 1va8A12 PRO 106 HD2 -0.03 0.13 0.23 -0.04 3.68 3.98 1va8A12 PRO 106 HD3 -0.03 0.23 0.34 -0.04 3.65 4.15 1va8A12 SER 107 H 0.00 0.18 -0.03 -0.55 8.46 8.07 1va8A12 SER 107 HA -0.01 0.13 0.60 -0.75 4.49 4.45 1va8A12 SER 107 HB2 0.00 0.11 0.14 -0.04 3.95 4.16 1va8A12 SER 107 HB3 0.01 -0.03 0.24 -0.04 3.93 4.11 1va8A12 SER 108 H -0.01 0.39 0.02 -0.55 8.46 8.30 1va8A12 SER 108 HA -0.01 0.11 0.40 -0.75 4.49 4.23 1va8A12 SER 108 HB2 -0.02 0.02 0.08 -0.04 3.95 3.99 1va8A12 SER 108 HB3 -0.01 0.01 0.21 -0.04 3.93 4.09 1va8A12 GLY 109 H -0.00 0.56 -0.41 -0.55 8.43 8.03 1va8A12 GLY 109 HA2 -0.00 -0.01 0.33 -0.51 4.01 3.82 1va8A12 GLY 109 HA3 0.00 -0.02 0.34 -0.51 4.01 3.82 1va8A12 PRO 110 HA -0.00 0.12 0.51 -0.51 4.44 4.55 1va8A12 PRO 110 HB2 0.00 0.00 -0.00 -0.04 2.28 2.24 1va8A12 PRO 110 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 1va8A12 PRO 110 HG2 0.01 0.03 0.01 -0.04 2.03 2.04 1va8A12 PRO 110 HG3 0.00 0.01 0.05 -0.04 2.03 2.06 1va8A12 PRO 110 HD2 0.01 0.14 0.18 -0.04 3.68 3.96 1va8A12 PRO 110 HD3 0.00 0.07 0.18 -0.04 3.65 3.86 1va8A12 SER 111 H -0.00 0.23 0.16 -0.55 8.46 8.30 1va8A12 SER 111 HA -0.00 0.09 0.53 -0.75 4.49 4.36 1va8A12 SER 111 HB2 -0.01 0.01 0.02 -0.04 3.95 3.93 1va8A12 SER 111 HB3 -0.01 0.19 -0.31 -0.04 3.93 3.76 1va8A12 SER 112 H 0.00 0.22 0.14 -0.55 8.46 8.28 1va8A12 SER 112 HA 0.00 0.18 1.00 -0.75 4.49 4.92 1va8A12 SER 112 HB2 0.01 0.02 0.07 -0.04 3.95 4.01 1va8A12 SER 112 HB3 0.00 0.02 -0.03 -0.04 3.93 3.88 1va8A12 GLY 113 H -0.00 0.13 0.06 -0.55 8.43 8.07 1va8A12 GLY 113 HA2 -0.00 0.05 0.15 -0.51 4.01 3.70 1va8A12 GLY 113 HA3 -0.00 0.26 0.67 -0.51 4.01 4.43