============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 35 0.900 1.708 29.235 45.572 -99.200 -91.000 TRP 36 1.040 4.810 25.910 48.830 -99.200 -91.000 TRP6 36 1.020 2.749 26.818 49.630 -99.200 -91.000 TYR 41 0.840 -4.080 26.318 29.989 -99.200 -91.000 HIS 44 0.900 5.499 30.746 29.140 -99.200 -91.000 HIS 45 0.900 1.359 34.084 24.140 -99.200 -91.000 PHE 60 1.000 -7.120 19.300 38.381 -99.200 -91.000 TRP 64 1.040 -3.174 26.972 45.233 -99.200 -91.000 TRP6 64 1.020 -2.849 28.666 46.855 -99.200 -91.000 HIS 73 0.900 17.314 30.090 37.249 -99.200 -91.000 TRP 79 1.040 32.364 36.860 43.393 -99.200 -91.000 TRP6 79 1.020 30.166 36.166 44.028 -99.200 -91.000 PHE 94 1.000 13.228 41.143 36.499 -99.200 -91.000 HIS 96 0.900 11.211 38.325 45.612 -99.200 -91.000 PHE 156 1.000 18.244 42.526 34.086 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dvkA1 ASP 18 HA 0.02 -0.00 0.19 -0.75 4.63 4.08 2dvkA1 ASP 18 HB2 0.02 0.07 0.07 -0.04 2.71 2.83 2dvkA1 ASP 18 HB3 0.03 0.03 0.14 -0.04 2.70 2.86 2dvkA1 PRO 19 HA 0.05 0.03 0.49 -0.51 4.44 4.51 2dvkA1 PRO 19 HB2 0.02 0.00 0.10 -0.04 2.28 2.36 2dvkA1 PRO 19 HB3 0.05 0.03 0.11 -0.04 2.02 2.17 2dvkA1 PRO 19 HG2 0.02 0.03 0.10 -0.04 2.03 2.14 2dvkA1 PRO 19 HG3 0.04 0.06 0.10 -0.04 2.03 2.20 2dvkA1 PRO 19 HD2 0.02 0.03 0.18 -0.04 3.68 3.87 2dvkA1 PRO 19 HD3 0.02 0.30 0.19 -0.04 3.65 4.13 2dvkA1 GLY 20 H 0.01 0.19 0.23 -0.55 8.43 8.31 2dvkA1 GLY 20 HA2 -0.05 0.03 0.38 -0.51 4.01 3.86 2dvkA1 GLY 20 HA3 -0.02 0.09 0.44 -0.51 4.01 4.00 2dvkA1 ALA 21 H 0.01 0.55 -0.40 -0.55 8.40 8.01 2dvkA1 ALA 21 HA 0.02 0.07 0.29 -0.75 4.34 3.96 2dvkA1 ALA 21 HB3 0.02 0.06 0.03 -0.04 1.41 1.48 2dvkA1 GLU 22 H 0.00 0.37 -0.38 -0.55 8.60 8.04 2dvkA1 GLU 22 HA -0.00 0.11 0.30 -0.75 4.29 3.94 2dvkA1 GLU 22 HB2 0.00 -0.03 0.01 -0.04 2.09 2.03 2dvkA1 GLU 22 HB3 -0.00 0.01 -0.01 -0.04 1.99 1.94 2dvkA1 GLU 22 HG2 -0.01 0.01 -0.03 -0.04 2.34 2.27 2dvkA1 GLU 22 HG3 -0.00 0.32 0.07 -0.04 2.34 2.69 2dvkA1 LYS 23 H 0.01 0.10 -0.21 -0.55 8.42 7.76 2dvkA1 LYS 23 HA -0.00 0.12 0.47 -0.75 4.32 4.15 2dvkA1 LYS 23 HB2 0.01 -0.02 0.04 -0.04 1.87 1.86 2dvkA1 LYS 23 HB3 0.00 0.06 -0.03 -0.04 1.79 1.78 2dvkA1 LYS 23 HG2 0.00 0.03 0.00 -0.04 1.46 1.45 2dvkA1 LYS 23 HG3 0.01 -0.05 0.01 -0.04 1.46 1.39 2dvkA1 LYS 23 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 2dvkA1 LYS 23 HD3 0.00 0.02 -0.01 -0.04 1.68 1.66 2dvkA1 LYS 23 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 2dvkA1 LYS 23 HE3 0.01 0.02 0.01 -0.04 2.99 2.98 2dvkA1 VAL 24 H 0.01 0.05 -0.27 -0.55 8.24 7.49 2dvkA1 VAL 24 HA 0.00 0.08 0.40 -0.75 4.13 3.86 2dvkA1 VAL 24 HB 0.03 0.12 0.13 -0.04 2.12 2.35 2dvkA1 VAL 24 HG13 0.05 0.00 -0.14 -0.04 0.97 0.85 2dvkA1 VAL 24 HG23 0.04 -0.01 0.01 -0.04 0.95 0.95 2dvkA1 LEU 25 H 0.01 0.62 -0.13 -0.55 8.37 8.32 2dvkA1 LEU 25 HA 0.00 0.01 0.38 -0.75 4.35 3.99 2dvkA1 LEU 25 HB2 -0.00 0.09 0.08 -0.04 1.64 1.77 2dvkA1 LEU 25 HB3 -0.00 -0.02 -0.06 -0.04 1.64 1.52 2dvkA1 LEU 25 HG -0.00 0.01 -0.07 -0.04 1.64 1.54 2dvkA1 LEU 25 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 2dvkA1 LEU 25 HD23 0.01 0.08 -0.03 -0.04 0.89 0.91 2dvkA1 ALA 26 H -0.01 0.34 -0.36 -0.55 8.40 7.83 2dvkA1 ALA 26 HA -0.01 0.05 0.44 -0.75 4.34 4.07 2dvkA1 ALA 26 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 2dvkA1 ARG 27 H -0.02 0.41 -0.17 -0.55 8.46 8.12 2dvkA1 ARG 27 HA -0.04 0.03 0.44 -0.75 4.34 4.02 2dvkA1 ARG 27 HB2 -0.04 0.08 0.18 -0.04 1.90 2.08 2dvkA1 ARG 27 HB3 -0.06 0.11 0.02 -0.04 1.80 1.83 2dvkA1 ARG 27 HG2 -0.03 -0.05 0.02 -0.04 1.67 1.57 2dvkA1 ARG 27 HG3 -0.02 0.17 0.06 -0.04 1.67 1.84 2dvkA1 ARG 27 HD2 -0.04 0.07 -0.09 -0.04 3.22 3.12 2dvkA1 ARG 27 HD3 -0.02 -0.07 -0.05 -0.04 3.22 3.05 2dvkA1 ILE 28 H -0.04 0.47 -0.08 -0.55 8.25 8.05 2dvkA1 ILE 28 HA -0.12 0.02 0.36 -0.75 4.18 3.69 2dvkA1 ILE 28 HB -0.02 0.03 0.08 -0.04 1.89 1.94 2dvkA1 ILE 28 HG12 -0.17 -0.04 -0.01 -0.04 1.49 1.22 2dvkA1 ILE 28 HG13 -0.06 0.19 0.10 -0.04 1.21 1.40 2dvkA1 ILE 28 HG23 -0.01 -0.03 -0.17 -0.04 0.93 0.68 2dvkA1 ILE 28 HD13 0.10 -0.03 -0.11 -0.04 0.88 0.79 2dvkA1 ASN 29 H -0.03 0.37 -0.43 -0.55 8.53 7.89 2dvkA1 ASN 29 HA -0.03 0.11 0.56 -0.75 4.76 4.64 2dvkA1 ASN 29 HB2 -0.02 0.12 0.15 -0.04 2.88 3.08 2dvkA1 ASN 29 HB3 -0.02 -0.03 0.10 -0.04 2.79 2.80 2dvkA1 ASN 29 HD21 -0.01 -0.16 0.01 -0.04 7.03 6.84 2dvkA1 ASN 29 HD22 -0.01 0.55 0.07 -0.04 7.74 8.31 2dvkA1 ARG 30 H -0.04 0.27 -0.41 -0.55 8.46 7.73 2dvkA1 ARG 30 HA -0.03 -0.06 0.38 -0.75 4.34 3.88 2dvkA1 ARG 30 HB2 -0.03 0.01 0.19 -0.04 1.90 2.03 2dvkA1 ARG 30 HB3 -0.04 0.13 0.16 -0.04 1.80 2.01 2dvkA1 ARG 30 HG2 -0.03 -0.04 -0.15 -0.04 1.67 1.42 2dvkA1 ARG 30 HG3 -0.02 -0.08 0.05 -0.04 1.67 1.58 2dvkA1 ARG 30 HD2 -0.03 -0.04 0.03 -0.04 3.22 3.14 2dvkA1 ARG 30 HD3 -0.03 0.05 0.04 -0.04 3.22 3.24 2dvkA1 PRO 31 HA -0.03 -0.00 0.45 -0.51 4.44 4.35 2dvkA1 PRO 31 HB2 -0.04 -0.07 0.01 -0.04 2.28 2.14 2dvkA1 PRO 31 HB3 -0.04 -0.12 0.08 -0.04 2.02 1.90 2dvkA1 PRO 31 HG2 -0.07 0.02 -0.04 -0.04 2.03 1.90 2dvkA1 PRO 31 HG3 -0.06 0.11 0.02 -0.04 2.03 2.07 2dvkA1 PRO 31 HD2 -0.05 0.33 -0.28 -0.04 3.68 3.65 2dvkA1 PRO 31 HD3 -0.06 0.24 0.06 -0.04 3.65 3.86 2dvkA1 SER 32 H -0.02 0.12 0.23 -0.55 8.46 8.24 2dvkA1 SER 32 HA -0.02 0.21 0.44 -0.75 4.49 4.37 2dvkA1 SER 32 HB2 -0.02 -0.02 0.13 -0.04 3.95 4.00 2dvkA1 SER 32 HB3 -0.02 0.04 0.19 -0.04 3.93 4.10 2dvkA1 LYS 33 H -0.03 -0.04 -0.23 -0.55 8.42 7.56 2dvkA1 LYS 33 HA -0.04 0.19 0.78 -0.75 4.32 4.50 2dvkA1 LYS 33 HB2 -0.03 -0.10 0.13 -0.04 1.87 1.83 2dvkA1 LYS 33 HB3 -0.05 -0.02 0.31 -0.04 1.79 2.00 2dvkA1 LYS 33 HG2 -0.03 0.01 0.02 -0.04 1.46 1.42 2dvkA1 LYS 33 HG3 -0.02 -0.06 0.00 -0.04 1.46 1.34 2dvkA1 LYS 33 HD2 -0.02 0.15 0.17 -0.04 1.69 1.95 2dvkA1 LYS 33 HD3 -0.03 0.20 0.19 -0.04 1.68 2.00 2dvkA1 LYS 33 HE2 -0.02 -0.05 0.02 -0.04 2.99 2.91 2dvkA1 LYS 33 HE3 -0.01 0.02 0.02 -0.04 2.99 2.97 2dvkA1 ILE 34 H -0.03 0.58 -0.37 -0.55 8.25 7.87 2dvkA1 ILE 34 HA -0.04 0.13 1.04 -0.75 4.18 4.56 2dvkA1 ILE 34 HB -0.04 0.24 0.07 -0.04 1.89 2.12 2dvkA1 ILE 34 HG12 -0.04 -0.05 -0.18 -0.04 1.49 1.18 2dvkA1 ILE 34 HG13 -0.04 -0.24 -0.39 -0.04 1.21 0.50 2dvkA1 ILE 34 HG23 -0.02 -0.04 -0.19 -0.04 0.93 0.63 2dvkA1 ILE 34 HD13 -0.05 0.01 -0.07 -0.04 0.88 0.73 2dvkA1 VAL 35 H -0.03 0.34 0.20 -0.55 8.24 8.21 2dvkA1 VAL 35 HA -0.02 0.21 0.81 -0.75 4.13 4.38 2dvkA1 VAL 35 HB -0.02 -0.09 0.11 -0.04 2.12 2.08 2dvkA1 VAL 35 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.81 2dvkA1 VAL 35 HG23 -0.02 0.01 -0.23 -0.04 0.95 0.67 2dvkA1 SER 36 H -0.01 0.21 0.10 -0.55 8.46 8.21 2dvkA1 SER 36 HA 0.01 0.10 0.85 -0.75 4.49 4.70 2dvkA1 SER 36 HB2 0.01 0.02 0.04 -0.04 3.95 3.98 2dvkA1 SER 36 HB3 0.01 0.01 0.02 -0.04 3.93 3.92 2dvkA1 THR 37 H 0.03 0.47 0.37 -0.55 8.28 8.61 2dvkA1 THR 37 HA 0.00 0.19 0.87 -0.75 4.39 4.70 2dvkA1 THR 37 HB -0.01 -0.03 0.02 -0.04 4.32 4.26 2dvkA1 THR 37 HG23 -0.00 0.01 -0.13 -0.04 1.22 1.05 2dvkA1 SER 38 H 0.06 0.31 0.32 -0.55 8.46 8.60 2dvkA1 SER 38 HA 0.02 0.13 0.54 -0.75 4.49 4.43 2dvkA1 SER 38 HB2 0.03 0.01 0.09 -0.04 3.95 4.04 2dvkA1 SER 38 HB3 -0.00 0.12 -0.17 -0.04 3.93 3.84 2dvkA1 SER 39 H 0.03 0.30 0.23 -0.55 8.46 8.47 2dvkA1 SER 39 HA 0.06 0.26 0.84 -0.75 4.49 4.89 2dvkA1 SER 39 HB2 0.02 0.02 0.05 -0.04 3.95 4.00 2dvkA1 SER 39 HB3 0.02 0.03 -0.20 -0.04 3.93 3.75 2dvkA1 CYS 40 H 0.05 0.55 0.31 -0.55 8.50 8.85 2dvkA1 CYS 40 HA 0.03 0.12 0.79 -0.75 4.58 4.77 2dvkA1 CYS 40 HB2 0.08 0.06 -0.03 -0.04 2.97 3.04 2dvkA1 CYS 40 HB3 0.08 0.02 0.19 -0.04 2.97 3.22 2dvkA1 THR 41 H -0.00 0.19 0.10 -0.55 8.28 8.02 2dvkA1 THR 41 HA 0.05 0.08 0.53 -0.75 4.39 4.30 2dvkA1 THR 41 HB 0.02 0.02 0.19 -0.04 4.32 4.51 2dvkA1 THR 41 HG23 -0.03 -0.04 -0.11 -0.04 1.22 1.00 2dvkA1 GLY 42 H 0.12 -0.10 -0.65 -0.55 8.43 7.25 2dvkA1 GLY 42 HA2 0.04 0.22 0.04 -0.51 4.01 3.80 2dvkA1 GLY 42 HA3 0.04 0.18 0.78 -0.51 4.01 4.50 2dvkA1 ARG 43 H -0.04 0.52 0.31 -0.55 8.46 8.70 2dvkA1 ARG 43 HA -0.18 0.19 0.73 -0.75 4.34 4.33 2dvkA1 ARG 43 HB2 -0.46 -0.01 -0.03 -0.04 1.90 1.36 2dvkA1 ARG 43 HB3 -0.56 0.01 -0.32 -0.04 1.80 0.89 2dvkA1 ARG 43 HG2 -0.07 -0.02 -0.09 -0.04 1.67 1.45 2dvkA1 ARG 43 HG3 -0.12 0.00 -0.29 -0.04 1.67 1.22 2dvkA1 ARG 43 HD2 -0.24 -0.02 -0.14 -0.04 3.22 2.78 2dvkA1 ARG 43 HD3 -0.06 -0.02 -0.13 -0.04 3.22 2.96 2dvkA1 ILE 44 H -0.16 0.64 0.37 -0.55 8.25 8.56 2dvkA1 ILE 44 HA -0.04 0.27 1.14 -0.75 4.18 4.79 2dvkA1 ILE 44 HB -0.01 0.00 0.16 -0.04 1.89 2.00 2dvkA1 ILE 44 HG12 -0.00 0.02 -0.07 -0.04 1.49 1.40 2dvkA1 ILE 44 HG13 -0.02 -0.01 -0.23 -0.04 1.21 0.91 2dvkA1 ILE 44 HG23 0.03 -0.02 -0.13 -0.04 0.93 0.77 2dvkA1 ILE 44 HD13 0.03 0.02 -0.15 -0.04 0.88 0.73 2dvkA1 THR 45 H -0.03 0.90 0.46 -0.55 8.28 9.06 2dvkA1 THR 45 HA -0.04 0.25 1.16 -0.75 4.39 5.00 2dvkA1 THR 45 HB -0.05 0.02 0.07 -0.04 4.32 4.33 2dvkA1 THR 45 HG23 -0.11 -0.03 -0.22 -0.04 1.22 0.83 2dvkA1 LEU 46 H 0.03 0.63 0.34 -0.55 8.37 8.84 2dvkA1 LEU 46 HA 0.05 0.42 1.01 -0.75 4.35 5.08 2dvkA1 LEU 46 HB2 0.11 -0.05 0.18 -0.04 1.64 1.84 2dvkA1 LEU 46 HB3 0.02 0.00 0.05 -0.04 1.64 1.67 2dvkA1 LEU 46 HG 0.10 -0.02 -0.27 -0.04 1.64 1.41 2dvkA1 LEU 46 HD13 0.08 -0.02 -0.09 -0.04 0.93 0.86 2dvkA1 LEU 46 HD23 0.04 0.04 -0.03 -0.04 0.89 0.91 2dvkA1 ILE 47 H 0.08 0.45 0.23 -0.55 8.25 8.45 2dvkA1 ILE 47 HA -0.08 0.13 1.13 -0.75 4.18 4.61 2dvkA1 ILE 47 HB -0.00 -0.09 0.04 -0.04 1.89 1.79 2dvkA1 ILE 47 HG12 -0.06 0.01 -0.16 -0.04 1.49 1.24 2dvkA1 ILE 47 HG13 -0.03 -0.16 -0.36 -0.04 1.21 0.62 2dvkA1 ILE 47 HG23 -0.11 0.06 -0.18 -0.04 0.93 0.66 2dvkA1 ILE 47 HD13 -0.08 0.02 -0.08 -0.04 0.88 0.70 2dvkA1 GLU 48 H -0.18 0.61 0.37 -0.55 8.60 8.85 2dvkA1 GLU 48 HA -0.11 0.20 0.91 -0.75 4.29 4.53 2dvkA1 GLU 48 HB2 -0.09 -0.10 0.11 -0.04 2.09 1.97 2dvkA1 GLU 48 HB3 -1.07 -0.07 0.11 -0.04 1.99 0.92 2dvkA1 GLU 48 HG2 -0.33 -0.04 0.03 -0.04 2.34 1.95 2dvkA1 GLU 48 HG3 -0.12 0.23 0.19 -0.04 2.34 2.60 2dvkA1 GLY 49 H 0.07 0.31 0.20 -0.55 8.43 8.47 2dvkA1 GLY 49 HA2 0.05 -0.10 0.38 -0.51 4.01 3.82 2dvkA1 GLY 49 HA3 -0.01 0.29 0.85 -0.51 4.01 4.63 2dvkA1 GLU 50 H 0.02 0.11 0.13 -0.55 8.60 8.32 2dvkA1 GLU 50 HA 0.22 0.06 0.40 -0.75 4.29 4.22 2dvkA1 GLU 50 HB2 0.01 -0.00 0.12 -0.04 2.09 2.17 2dvkA1 GLU 50 HB3 0.09 0.03 0.00 -0.04 1.99 2.07 2dvkA1 GLU 50 HG2 0.07 0.01 0.04 -0.04 2.34 2.42 2dvkA1 GLU 50 HG3 0.05 -0.07 0.06 -0.04 2.34 2.34 2dvkA1 ALA 51 H -0.26 0.10 -0.17 -0.55 8.40 7.53 2dvkA1 ALA 51 HA -1.46 0.15 0.84 -0.75 4.34 3.13 2dvkA1 ALA 51 HB3 -1.29 0.00 -0.03 -0.04 1.41 0.05 2dvkA1 HIS 52 H -1.89 0.14 0.05 -0.55 8.41 6.16 2dvkA1 HIS 52 HA -0.61 0.30 0.73 -0.75 4.63 4.29 2dvkA1 HIS 52 HB2 -0.57 -0.01 -0.02 -0.04 3.26 2.63 2dvkA1 HIS 52 HB3 -1.97 0.05 -0.16 -0.04 3.20 1.08 2dvkA1 HIS 52 HD2 -2.32 0.05 -0.08 -0.04 6.97 4.58 2dvkA1 HIS 52 HE1 0.06 0.02 -0.12 -0.04 7.75 7.67 2dvkA1 TRP 53 H -1.56 0.04 -0.13 -0.55 7.97 5.76 2dvkA1 TRP 53 HA -0.11 0.22 0.58 -0.75 4.62 4.57 2dvkA1 TRP 53 HB2 -0.17 0.04 0.12 -0.04 3.23 3.18 2dvkA1 TRP 53 HB3 -0.39 0.02 -0.01 -0.04 3.23 2.81 2dvkA1 TRP 53 HD1 -0.13 -0.01 -0.19 -0.04 7.22 6.85 2dvkA1 TRP 53 HE1 -0.11 0.03 -0.08 -0.04 10.20 10.00 2dvkA1 TRP 53 HE3 -1.78 0.03 -0.02 -0.04 7.59 5.78 2dvkA1 TRP 53 HZ2 -0.09 0.02 -0.04 -0.04 7.44 7.29 2dvkA1 TRP 53 HZ3 -0.46 0.07 0.02 -0.04 7.13 6.71 2dvkA1 TRP 53 HH2 -0.04 0.06 -0.00 -0.04 7.19 7.17 2dvkA1 LEU 54 H -0.35 0.17 -0.76 -0.55 8.37 6.88 2dvkA1 LEU 54 HA -0.15 0.10 0.16 -0.75 4.35 3.70 2dvkA1 LEU 54 HB2 0.03 0.25 0.21 -0.04 1.64 2.09 2dvkA1 LEU 54 HB3 -0.02 -0.03 0.03 -0.04 1.64 1.58 2dvkA1 LEU 54 HG -0.00 -0.04 -0.57 -0.04 1.64 0.99 2dvkA1 LEU 54 HD13 0.01 0.00 -0.09 -0.04 0.93 0.81 2dvkA1 LEU 54 HD23 -0.05 0.00 -0.07 -0.04 0.89 0.73 2dvkA1 ARG 59 HA -0.07 -0.03 0.18 -0.75 4.34 3.67 2dvkA1 ARG 59 HB2 -0.03 0.01 0.08 -0.04 1.90 1.92 2dvkA1 ARG 59 HB3 -0.03 0.04 0.11 -0.04 1.80 1.89 2dvkA1 ARG 59 HG2 -0.04 0.03 0.08 -0.04 1.67 1.69 2dvkA1 ARG 59 HG3 -0.03 0.02 0.03 -0.04 1.67 1.66 2dvkA1 ARG 59 HD2 -0.02 0.07 0.05 -0.04 3.22 3.28 2dvkA1 ARG 59 HD3 -0.03 -0.34 0.16 -0.04 3.22 2.97 2dvkA1 VAL 60 H -0.04 0.10 0.10 -0.55 8.24 7.85 2dvkA1 VAL 60 HA -0.07 0.09 0.71 -0.75 4.13 4.12 2dvkA1 VAL 60 HB -0.03 0.00 0.12 -0.04 2.12 2.16 2dvkA1 VAL 60 HG13 -0.06 -0.02 -0.22 -0.04 0.97 0.63 2dvkA1 VAL 60 HG23 -0.05 0.00 -0.01 -0.04 0.95 0.85 2dvkA1 ALA 61 H -0.10 0.56 0.55 -0.55 8.40 8.86 2dvkA1 ALA 61 HA -0.01 0.09 0.59 -0.75 4.34 4.25 2dvkA1 ALA 61 HB3 -0.29 -0.00 0.08 -0.04 1.41 1.15 2dvkA1 TYR 62 H 0.04 0.31 0.20 -0.55 8.29 8.29 2dvkA1 TYR 62 HA 0.00 0.12 0.53 -0.75 4.56 4.45 2dvkA1 TYR 62 HB2 0.02 0.15 -0.13 -0.04 3.06 3.06 2dvkA1 TYR 62 HB3 -0.01 -0.10 -0.03 -0.04 2.98 2.81 2dvkA1 TYR 62 HD2 0.01 0.01 -0.07 -0.04 7.15 7.06 2dvkA1 TYR 62 HE2 0.02 -0.04 -0.06 -0.04 6.85 6.73 2dvkA1 LYS 63 H -0.80 0.30 0.21 -0.55 8.42 7.58 2dvkA1 LYS 63 HA -0.27 0.31 0.93 -0.75 4.32 4.53 2dvkA1 LYS 63 HB2 -0.23 0.03 0.05 -0.04 1.87 1.68 2dvkA1 LYS 63 HB3 -0.16 -0.01 -0.19 -0.04 1.79 1.39 2dvkA1 LYS 63 HG2 -0.18 -0.03 -0.00 -0.04 1.46 1.21 2dvkA1 LYS 63 HG3 -0.20 -0.01 -0.24 -0.04 1.46 0.97 2dvkA1 LYS 63 HD2 -0.10 0.01 -0.09 -0.04 1.69 1.47 2dvkA1 LYS 63 HD3 -0.07 0.01 -0.08 -0.04 1.68 1.50 2dvkA1 LYS 63 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.89 2dvkA1 LYS 63 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 2dvkA1 THR 64 H -0.27 0.60 0.34 -0.55 8.28 8.41 2dvkA1 THR 64 HA -0.16 0.06 0.64 -0.75 4.39 4.18 2dvkA1 THR 64 HB -0.11 0.06 -0.10 -0.04 4.32 4.13 2dvkA1 THR 64 HG23 0.04 0.03 0.01 -0.04 1.22 1.26 2dvkA1 HIS 65 H 0.00 0.16 0.14 -0.55 8.41 8.17 2dvkA1 HIS 65 HA -0.13 0.26 0.93 -0.75 4.63 4.94 2dvkA1 HIS 65 HB2 -0.31 -0.05 0.12 -0.04 3.26 2.99 2dvkA1 HIS 65 HB3 -0.26 0.04 0.21 -0.04 3.20 3.14 2dvkA1 HIS 65 HD2 -0.08 -0.01 -0.02 -0.04 6.97 6.81 2dvkA1 HIS 65 HE1 -0.04 -0.06 -0.06 -0.04 7.75 7.55 2dvkA1 HIS 66 H 0.02 0.00 -0.34 -0.55 8.41 7.56 2dvkA1 HIS 66 HA 0.05 0.24 0.80 -0.75 4.63 4.96 2dvkA1 HIS 66 HB2 0.05 -0.06 -0.00 -0.04 3.26 3.21 2dvkA1 HIS 66 HB3 0.04 0.07 0.07 -0.04 3.20 3.34 2dvkA1 HIS 66 HD2 0.06 -0.04 -0.04 -0.04 6.97 6.90 2dvkA1 HIS 66 HE1 0.03 -0.03 0.01 -0.04 7.75 7.71 2dvkA1 PRO 67 HA 0.06 0.00 0.41 -0.51 4.44 4.40 2dvkA1 PRO 67 HB2 0.06 -0.02 0.01 -0.04 2.28 2.29 2dvkA1 PRO 67 HB3 0.05 0.02 0.07 -0.04 2.02 2.12 2dvkA1 PRO 67 HG2 0.06 0.03 0.06 -0.04 2.03 2.15 2dvkA1 PRO 67 HG3 0.06 0.09 0.07 -0.04 2.03 2.21 2dvkA1 PRO 67 HD2 0.15 0.07 0.18 -0.04 3.68 4.04 2dvkA1 PRO 67 HD3 0.14 0.19 0.15 -0.04 3.65 4.09 2dvkA1 ILE 68 H 0.05 0.10 0.15 -0.55 8.25 8.01 2dvkA1 ILE 68 HA 0.10 0.13 0.73 -0.75 4.18 4.39 2dvkA1 ILE 68 HB 0.10 0.09 0.02 -0.04 1.89 2.05 2dvkA1 ILE 68 HG12 0.05 0.09 -0.08 -0.04 1.49 1.51 2dvkA1 ILE 68 HG13 0.13 -0.08 0.06 -0.04 1.21 1.27 2dvkA1 ILE 68 HG23 0.05 -0.01 -0.06 -0.04 0.93 0.86 2dvkA1 ILE 68 HD13 0.16 0.01 -0.17 -0.04 0.88 0.84 2dvkA1 SER 69 H 0.05 0.10 0.16 -0.55 8.46 8.22 2dvkA1 SER 69 HA 0.02 0.26 0.78 -0.75 4.49 4.80 2dvkA1 SER 69 HB2 0.01 -0.04 0.14 -0.04 3.95 4.01 2dvkA1 SER 69 HB3 0.02 0.17 0.05 -0.04 3.93 4.13 2dvkA1 ARG 70 H 0.00 0.22 0.15 -0.55 8.46 8.29 2dvkA1 ARG 70 HA -0.00 0.13 0.39 -0.75 4.34 4.11 2dvkA1 ARG 70 HB2 0.00 0.07 0.12 -0.04 1.90 2.05 2dvkA1 ARG 70 HB3 -0.00 -0.01 0.11 -0.04 1.80 1.86 2dvkA1 ARG 70 HG2 -0.01 -0.01 -0.13 -0.04 1.67 1.48 2dvkA1 ARG 70 HG3 -0.00 0.02 0.01 -0.04 1.67 1.66 2dvkA1 ARG 70 HD2 -0.00 0.01 0.00 -0.04 3.22 3.19 2dvkA1 ARG 70 HD3 -0.00 0.02 -0.04 -0.04 3.22 3.16 2dvkA1 SER 71 H -0.01 0.09 -0.12 -0.55 8.46 7.87 2dvkA1 SER 71 HA -0.02 0.10 0.36 -0.75 4.49 4.18 2dvkA1 SER 71 HB2 -0.02 0.09 -0.00 -0.04 3.95 3.97 2dvkA1 SER 71 HB3 -0.01 0.03 0.08 -0.04 3.93 3.98 2dvkA1 GLU 72 H -0.04 0.06 -0.31 -0.55 8.60 7.76 2dvkA1 GLU 72 HA -0.19 0.10 0.39 -0.75 4.29 3.84 2dvkA1 GLU 72 HB2 -0.04 0.06 0.10 -0.04 2.09 2.17 2dvkA1 GLU 72 HB3 -0.32 0.07 -0.03 -0.04 1.99 1.67 2dvkA1 GLU 72 HG2 -0.07 0.08 0.03 -0.04 2.34 2.34 2dvkA1 GLU 72 HG3 -0.02 -0.10 0.04 -0.04 2.34 2.22 2dvkA1 VAL 73 H -0.04 0.34 -0.26 -0.55 8.24 7.72 2dvkA1 VAL 73 HA -0.05 0.07 0.43 -0.75 4.13 3.84 2dvkA1 VAL 73 HB -0.01 0.08 0.10 -0.04 2.12 2.25 2dvkA1 VAL 73 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 2dvkA1 VAL 73 HG23 0.01 0.03 -0.06 -0.04 0.95 0.89 2dvkA1 GLU 74 H -0.03 0.58 -0.06 -0.55 8.60 8.55 2dvkA1 GLU 74 HA -0.01 0.02 0.40 -0.75 4.29 3.94 2dvkA1 GLU 74 HB2 -0.02 0.06 0.10 -0.04 2.09 2.19 2dvkA1 GLU 74 HB3 -0.02 -0.01 0.02 -0.04 1.99 1.94 2dvkA1 GLU 74 HG2 -0.01 -0.04 -0.01 -0.04 2.34 2.25 2dvkA1 GLU 74 HG3 -0.02 0.36 0.03 -0.04 2.34 2.68 2dvkA1 ARG 75 H -0.07 0.48 -0.30 -0.55 8.46 8.03 2dvkA1 ARG 75 HA -0.03 0.02 0.35 -0.75 4.34 3.93 2dvkA1 ARG 75 HB2 -0.08 0.03 0.12 -0.04 1.90 1.93 2dvkA1 ARG 75 HB3 -0.14 0.14 0.10 -0.04 1.80 1.86 2dvkA1 ARG 75 HG2 -0.03 0.02 -0.11 -0.04 1.67 1.51 2dvkA1 ARG 75 HG3 -0.03 -0.03 0.03 -0.04 1.67 1.60 2dvkA1 ARG 75 HD2 -0.10 0.03 -0.01 -0.04 3.22 3.09 2dvkA1 ARG 75 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.13 2dvkA1 VAL 76 H -0.06 0.31 -0.29 -0.55 8.24 7.66 2dvkA1 VAL 76 HA 0.10 0.10 0.49 -0.75 4.13 4.06 2dvkA1 VAL 76 HB 0.02 0.07 0.07 -0.04 2.12 2.24 2dvkA1 VAL 76 HG13 0.13 -0.02 -0.10 -0.04 0.97 0.94 2dvkA1 VAL 76 HG23 -0.06 0.06 -0.00 -0.04 0.95 0.91 2dvkA1 LEU 77 H 0.02 0.48 -0.12 -0.55 8.37 8.21 2dvkA1 LEU 77 HA 0.07 -0.00 0.37 -0.75 4.35 4.03 2dvkA1 LEU 77 HB2 0.01 0.09 0.13 -0.04 1.64 1.82 2dvkA1 LEU 77 HB3 0.01 -0.03 0.00 -0.04 1.64 1.58 2dvkA1 LEU 77 HG 0.01 0.15 -0.01 -0.04 1.64 1.76 2dvkA1 LEU 77 HD13 -0.00 -0.03 -0.09 -0.04 0.93 0.77 2dvkA1 LEU 77 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.77 2dvkA1 ARG 78 H 0.01 0.45 -0.37 -0.55 8.46 7.99 2dvkA1 ARG 78 HA -0.01 0.03 0.45 -0.75 4.34 4.06 2dvkA1 ARG 78 HB2 -0.01 0.16 0.08 -0.04 1.90 2.08 2dvkA1 ARG 78 HB3 -0.02 -0.05 0.07 -0.04 1.80 1.76 2dvkA1 ARG 78 HG2 -0.01 -0.07 -0.01 -0.04 1.67 1.55 2dvkA1 ARG 78 HG3 -0.01 0.29 0.02 -0.04 1.67 1.93 2dvkA1 ARG 78 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.14 2dvkA1 ARG 78 HD3 -0.01 -0.07 -0.04 -0.04 3.22 3.05 2dvkA1 ARG 79 H 0.03 0.36 -0.53 -0.55 8.46 7.76 2dvkA1 ARG 79 HA -0.10 0.06 0.45 -0.75 4.34 4.00 2dvkA1 ARG 79 HB2 0.11 0.19 0.14 -0.04 1.90 2.30 2dvkA1 ARG 79 HB3 -0.31 -0.07 0.09 -0.04 1.80 1.47 2dvkA1 ARG 79 HG2 -0.02 -0.05 0.04 -0.04 1.67 1.60 2dvkA1 ARG 79 HG3 0.02 0.16 0.07 -0.04 1.67 1.88 2dvkA1 ARG 79 HD2 0.08 -0.04 -0.01 -0.04 3.22 3.21 2dvkA1 ARG 79 HD3 0.20 -0.04 0.06 -0.04 3.22 3.39 2dvkA1 GLY 80 H -0.04 0.30 -0.55 -0.55 8.43 7.59 2dvkA1 GLY 80 HA2 -0.04 0.06 0.21 -0.51 4.01 3.73 2dvkA1 GLY 80 HA3 -0.11 0.03 0.30 -0.51 4.01 3.72 2dvkA1 PHE 81 H 0.12 0.09 -0.14 -0.55 8.34 7.85 2dvkA1 PHE 81 HA 0.00 0.09 0.45 -0.75 4.62 4.41 2dvkA1 PHE 81 HB2 0.01 -0.02 -0.10 -0.04 3.15 2.99 2dvkA1 PHE 81 HB3 0.02 -0.03 -0.04 -0.04 3.06 2.96 2dvkA1 PHE 81 HD2 0.01 -0.01 -0.02 -0.04 7.28 7.23 2dvkA1 PHE 81 HE2 0.02 0.01 -0.00 -0.04 7.38 7.37 2dvkA1 PHE 81 HZ 0.02 0.03 0.01 -0.04 7.32 7.34 2dvkA1 THR 82 H 0.14 0.13 0.16 -0.55 8.28 8.16 2dvkA1 THR 82 HA 0.04 0.14 0.44 -0.75 4.39 4.24 2dvkA1 THR 82 HB 0.06 -0.03 0.12 -0.04 4.32 4.43 2dvkA1 THR 82 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.11 2dvkA1 ASN 83 H 0.11 0.14 -0.02 -0.55 8.53 8.21 2dvkA1 ASN 83 HA -0.04 0.29 0.67 -0.75 4.76 4.93 2dvkA1 ASN 83 HB2 0.07 -0.20 -0.08 -0.04 2.88 2.63 2dvkA1 ASN 83 HB3 0.00 0.24 -0.15 -0.04 2.79 2.84 2dvkA1 ASN 83 HD21 0.03 0.05 -0.07 -0.04 7.03 7.00 2dvkA1 ASN 83 HD22 0.05 -0.04 -0.08 -0.04 7.74 7.62 2dvkA1 LEU 84 H -0.13 0.60 0.27 -0.55 8.37 8.56 2dvkA1 LEU 84 HA 0.03 0.36 0.94 -0.75 4.35 4.93 2dvkA1 LEU 84 HB2 0.05 0.01 -0.32 -0.04 1.64 1.34 2dvkA1 LEU 84 HB3 -0.01 -0.16 0.01 -0.04 1.64 1.44 2dvkA1 LEU 84 HG 0.01 0.05 -0.20 -0.04 1.64 1.46 2dvkA1 LEU 84 HD13 -0.18 0.04 -0.22 -0.04 0.93 0.53 2dvkA1 LEU 84 HD23 0.06 -0.01 -0.20 -0.04 0.89 0.71 2dvkA1 TRP 85 H 0.26 0.69 0.32 -0.55 7.97 8.69 2dvkA1 TRP 85 HA -0.02 0.14 1.06 -0.75 4.62 5.04 2dvkA1 TRP 85 HB2 -0.04 -0.04 0.02 -0.04 3.23 3.12 2dvkA1 TRP 85 HB3 -0.06 0.01 -0.20 -0.04 3.23 2.94 2dvkA1 TRP 85 HD1 -0.06 0.18 -0.31 -0.04 7.22 6.99 2dvkA1 TRP 85 HE1 -0.08 0.20 -0.30 -0.04 10.20 9.98 2dvkA1 TRP 85 HE3 -0.01 -0.06 -0.52 -0.04 7.59 6.96 2dvkA1 TRP 85 HZ2 0.08 0.21 0.05 -0.04 7.44 7.73 2dvkA1 TRP 85 HZ3 0.17 0.15 -0.12 -0.04 7.13 7.29 2dvkA1 TRP 85 HH2 0.27 -0.02 -0.01 -0.04 7.19 7.38 2dvkA1 LEU 86 H 0.15 0.87 0.32 -0.55 8.37 9.16 2dvkA1 LEU 86 HA 0.07 0.18 0.91 -0.75 4.35 4.75 2dvkA1 LEU 86 HB2 0.04 -0.04 0.04 -0.04 1.64 1.63 2dvkA1 LEU 86 HB3 0.05 0.00 0.18 -0.04 1.64 1.83 2dvkA1 LEU 86 HG 0.04 0.01 -0.29 -0.04 1.64 1.35 2dvkA1 LEU 86 HD13 0.04 0.02 -0.03 -0.04 0.93 0.93 2dvkA1 LEU 86 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.73 2dvkA1 LYS 87 H 0.03 0.83 0.36 -0.55 8.42 9.08 2dvkA1 LYS 87 HA -0.00 0.34 1.18 -0.75 4.32 5.08 2dvkA1 LYS 87 HB2 -0.09 -0.07 -0.16 -0.04 1.87 1.50 2dvkA1 LYS 87 HB3 -0.05 -0.05 0.04 -0.04 1.79 1.70 2dvkA1 LYS 87 HG2 -0.07 -0.02 -0.29 -0.04 1.46 1.04 2dvkA1 LYS 87 HG3 -0.16 0.10 0.04 -0.04 1.46 1.40 2dvkA1 LYS 87 HD2 -0.40 -0.06 -0.10 -0.04 1.69 1.09 2dvkA1 LYS 87 HD3 -0.09 -0.01 -0.10 -0.04 1.68 1.44 2dvkA1 LYS 87 HE2 -0.02 0.00 -0.13 -0.04 2.99 2.80 2dvkA1 LYS 87 HE3 -0.12 -0.01 -0.12 -0.04 2.99 2.69 2dvkA1 VAL 88 H -0.02 0.57 0.40 -0.55 8.24 8.64 2dvkA1 VAL 88 HA -0.03 0.35 1.22 -0.75 4.13 4.92 2dvkA1 VAL 88 HB -0.00 -0.07 -0.00 -0.04 2.12 2.01 2dvkA1 VAL 88 HG13 -0.00 -0.02 0.02 -0.04 0.97 0.92 2dvkA1 VAL 88 HG23 -0.01 0.04 -0.17 -0.04 0.95 0.77 2dvkA1 THR 89 H -0.03 0.62 0.35 -0.55 8.28 8.67 2dvkA1 THR 89 HA -0.01 0.21 1.02 -0.75 4.39 4.85 2dvkA1 THR 89 HB 0.01 0.12 0.05 -0.04 4.32 4.46 2dvkA1 THR 89 HG23 -0.01 -0.02 -0.18 -0.04 1.22 0.97 2dvkA1 GLY 90 H -0.03 0.39 0.20 -0.55 8.43 8.45 2dvkA1 GLY 90 HA2 -0.02 0.10 0.52 -0.51 4.01 4.10 2dvkA1 GLY 90 HA3 -0.07 -0.01 0.40 -0.51 4.01 3.82 2dvkA1 PRO 91 HA 0.09 0.13 0.35 -0.51 4.44 4.50 2dvkA1 PRO 91 HB2 0.32 -0.05 -0.00 -0.04 2.28 2.51 2dvkA1 PRO 91 HB3 0.12 0.04 0.11 -0.04 2.02 2.25 2dvkA1 PRO 91 HG2 0.13 -0.01 0.06 -0.04 2.03 2.17 2dvkA1 PRO 91 HG3 0.08 0.33 -0.08 -0.04 2.03 2.31 2dvkA1 PRO 91 HD2 -0.02 0.09 0.16 -0.04 3.68 3.87 2dvkA1 PRO 91 HD3 0.01 0.09 0.08 -0.04 3.65 3.79 2dvkA1 ILE 92 H 0.07 0.40 0.37 -0.55 8.25 8.55 2dvkA1 ILE 92 HA 0.05 0.37 1.03 -0.75 4.18 4.88 2dvkA1 ILE 92 HB 0.05 0.04 -0.01 -0.04 1.89 1.93 2dvkA1 ILE 92 HG12 -0.11 -0.06 -0.24 -0.04 1.49 1.03 2dvkA1 ILE 92 HG13 -0.07 0.19 -0.00 -0.04 1.21 1.28 2dvkA1 ILE 92 HG23 0.07 -0.04 0.02 -0.04 0.93 0.95 2dvkA1 ILE 92 HD13 0.04 -0.02 -0.09 -0.04 0.88 0.77 2dvkA1 LEU 93 H -0.14 0.71 0.40 -0.55 8.37 8.79 2dvkA1 LEU 93 HA -0.02 0.21 1.19 -0.75 4.35 4.97 2dvkA1 LEU 93 HB2 -0.15 -0.06 0.03 -0.04 1.64 1.43 2dvkA1 LEU 93 HB3 -0.04 0.04 0.01 -0.04 1.64 1.62 2dvkA1 LEU 93 HG -0.12 -0.02 -0.23 -0.04 1.64 1.24 2dvkA1 LEU 93 HD13 -0.03 0.00 -0.10 -0.04 0.93 0.76 2dvkA1 LEU 93 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 2dvkA1 HIS 94 H 0.08 0.62 0.38 -0.55 8.41 8.95 2dvkA1 HIS 94 HA -0.01 0.38 1.13 -0.75 4.63 5.37 2dvkA1 HIS 94 HB2 -0.01 -0.04 0.17 -0.04 3.26 3.35 2dvkA1 HIS 94 HB3 -0.01 -0.01 0.04 -0.04 3.20 3.18 2dvkA1 HIS 94 HD2 -0.00 0.02 -0.08 -0.04 6.97 6.86 2dvkA1 HIS 94 HE1 0.01 0.00 -0.15 -0.04 7.75 7.57 2dvkA1 LEU 95 H 0.04 0.66 0.37 -0.55 8.37 8.89 2dvkA1 LEU 95 HA 0.02 0.18 1.13 -0.75 4.35 4.93 2dvkA1 LEU 95 HB2 -0.01 -0.07 -0.11 -0.04 1.64 1.42 2dvkA1 LEU 95 HB3 -0.01 0.06 -0.07 -0.04 1.64 1.58 2dvkA1 LEU 95 HG -0.01 -0.07 -0.45 -0.04 1.64 1.06 2dvkA1 LEU 95 HD13 0.03 0.01 -0.19 -0.04 0.93 0.74 2dvkA1 LEU 95 HD23 0.01 0.05 -0.20 -0.04 0.89 0.71 2dvkA1 ARG 96 H -0.01 0.75 0.33 -0.55 8.46 8.98 2dvkA1 ARG 96 HA -0.04 0.22 0.88 -0.75 4.34 4.65 2dvkA1 ARG 96 HB2 -0.02 0.09 0.17 -0.04 1.90 2.10 2dvkA1 ARG 96 HB3 -0.04 -0.04 -0.03 -0.04 1.80 1.65 2dvkA1 ARG 96 HG2 -0.02 -0.02 -0.07 -0.04 1.67 1.52 2dvkA1 ARG 96 HG3 -0.01 -0.02 -0.17 -0.04 1.67 1.42 2dvkA1 ARG 96 HD2 -0.02 0.06 -0.06 -0.04 3.22 3.16 2dvkA1 ARG 96 HD3 -0.03 -0.04 -0.06 -0.04 3.22 3.04 2dvkA1 VAL 97 H -0.11 0.69 0.29 -0.55 8.24 8.56 2dvkA1 VAL 97 HA -0.07 0.45 1.17 -0.75 4.13 4.92 2dvkA1 VAL 97 HB -0.15 -0.09 0.03 -0.04 2.12 1.88 2dvkA1 VAL 97 HG13 -0.09 0.02 -0.25 -0.04 0.97 0.61 2dvkA1 VAL 97 HG23 -0.05 -0.01 -0.25 -0.04 0.95 0.60 2dvkA1 GLU 98 H -0.08 0.73 0.32 -0.55 8.60 9.02 2dvkA1 GLU 98 HA -0.12 0.03 0.81 -0.75 4.29 4.26 2dvkA1 GLU 98 HB2 -0.06 0.07 0.13 -0.04 2.09 2.19 2dvkA1 GLU 98 HB3 -0.05 -0.02 0.31 -0.04 1.99 2.18 2dvkA1 GLU 98 HG2 -0.05 -0.05 -0.09 -0.04 2.34 2.11 2dvkA1 GLU 98 HG3 -0.06 -0.00 0.03 -0.04 2.34 2.28 2dvkA1 GLY 99 H -0.25 0.19 0.19 -0.55 8.43 8.01 2dvkA1 GLY 99 HA2 -0.18 0.02 0.45 -0.51 4.01 3.79 2dvkA1 GLY 99 HA3 -0.07 0.18 0.64 -0.51 4.01 4.25 2dvkA1 TRP 100 H 0.09 0.21 0.18 -0.55 7.97 7.90 2dvkA1 TRP 100 HA 0.01 0.09 0.42 -0.75 4.62 4.39 2dvkA1 TRP 100 HB2 0.00 0.02 0.13 -0.04 3.23 3.34 2dvkA1 TRP 100 HB3 0.00 0.05 0.05 -0.04 3.23 3.29 2dvkA1 TRP 100 HD1 0.00 0.01 0.08 -0.04 7.22 7.27 2dvkA1 TRP 100 HE1 0.00 0.05 0.02 -0.04 10.20 10.24 2dvkA1 TRP 100 HE3 0.01 -0.05 0.02 -0.04 7.59 7.53 2dvkA1 TRP 100 HZ2 0.00 0.04 -0.03 -0.04 7.44 7.42 2dvkA1 TRP 100 HZ3 0.01 -0.01 -0.02 -0.04 7.13 7.08 2dvkA1 TRP 100 HH2 0.01 0.04 -0.04 -0.04 7.19 7.15 2dvkA1 GLN 101 H 0.14 0.11 -0.09 -0.55 8.47 8.08 2dvkA1 GLN 101 HA 0.11 0.09 0.47 -0.75 4.36 4.27 2dvkA1 GLN 101 HB2 0.05 0.06 0.10 -0.04 2.15 2.32 2dvkA1 GLN 101 HB3 0.05 0.05 0.03 -0.04 2.02 2.11 2dvkA1 GLN 101 HG2 0.07 0.03 0.04 -0.04 2.40 2.50 2dvkA1 GLN 101 HG3 0.12 -0.11 0.05 -0.04 2.39 2.40 2dvkA1 GLN 101 HE21 0.04 0.03 0.02 -0.04 6.97 7.02 2dvkA1 GLN 101 HE22 0.05 -0.02 0.02 -0.04 7.69 7.70 2dvkA1 CYS 102 H 0.02 0.18 -0.29 -0.55 8.50 7.86 2dvkA1 CYS 102 HA 0.01 0.04 0.29 -0.75 4.58 4.17 2dvkA1 CYS 102 HB2 -0.02 0.24 -0.09 -0.04 2.97 3.07 2dvkA1 CYS 102 HB3 -0.04 0.16 0.00 -0.04 2.97 3.05 2dvkA1 ALA 103 H -0.02 0.41 -0.18 -0.55 8.40 8.08 2dvkA1 ALA 103 HA 0.00 0.05 0.27 -0.75 4.34 3.90 2dvkA1 ALA 103 HB3 -0.02 0.01 0.01 -0.04 1.41 1.36 2dvkA1 LYS 104 H 0.14 0.63 -0.27 -0.55 8.42 8.36 2dvkA1 LYS 104 HA 0.12 0.01 0.39 -0.75 4.32 4.08 2dvkA1 LYS 104 HB2 0.15 0.04 0.12 -0.04 1.87 2.14 2dvkA1 LYS 104 HB3 0.09 0.09 0.15 -0.04 1.79 2.08 2dvkA1 LYS 104 HG2 0.06 0.00 -0.21 -0.04 1.46 1.26 2dvkA1 LYS 104 HG3 0.07 -0.03 0.01 -0.04 1.46 1.46 2dvkA1 LYS 104 HD2 0.06 -0.02 -0.01 -0.04 1.69 1.68 2dvkA1 LYS 104 HD3 0.06 0.00 -0.01 -0.04 1.68 1.69 2dvkA1 LYS 104 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.96 2dvkA1 LYS 104 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.95 2dvkA1 SER 105 H 0.05 0.43 -0.19 -0.55 8.46 8.21 2dvkA1 SER 105 HA 0.04 0.01 0.36 -0.75 4.49 4.15 2dvkA1 SER 105 HB2 0.02 0.11 0.08 -0.04 3.95 4.12 2dvkA1 SER 105 HB3 0.02 -0.03 0.03 -0.04 3.93 3.90 2dvkA1 LEU 106 H 0.05 0.47 -0.43 -0.55 8.37 7.90 2dvkA1 LEU 106 HA 0.08 0.05 0.39 -0.75 4.35 4.11 2dvkA1 LEU 106 HB2 0.03 0.09 -0.01 -0.04 1.64 1.71 2dvkA1 LEU 106 HB3 0.05 0.06 0.06 -0.04 1.64 1.78 2dvkA1 LEU 106 HG 0.17 -0.04 -0.25 -0.04 1.64 1.48 2dvkA1 LEU 106 HD13 0.08 0.00 -0.05 -0.04 0.93 0.92 2dvkA1 LEU 106 HD23 0.03 -0.01 -0.16 -0.04 0.89 0.71 2dvkA1 LEU 107 H 0.07 0.68 -0.04 -0.55 8.37 8.54 2dvkA1 LEU 107 HA 0.04 0.02 0.37 -0.75 4.35 4.02 2dvkA1 LEU 107 HB2 0.07 0.07 0.12 -0.04 1.64 1.86 2dvkA1 LEU 107 HB3 0.06 0.03 -0.04 -0.04 1.64 1.64 2dvkA1 LEU 107 HG 0.07 0.18 0.00 -0.04 1.64 1.84 2dvkA1 LEU 107 HD13 0.12 -0.03 -0.09 -0.04 0.93 0.89 2dvkA1 LEU 107 HD23 0.03 0.00 -0.28 -0.04 0.89 0.61 2dvkA1 GLU 108 H 0.07 0.57 -0.16 -0.55 8.60 8.53 2dvkA1 GLU 108 HA 0.05 0.02 0.40 -0.75 4.29 4.00 2dvkA1 GLU 108 HB2 0.05 0.09 0.07 -0.04 2.09 2.27 2dvkA1 GLU 108 HB3 0.04 -0.05 0.01 -0.04 1.99 1.96 2dvkA1 GLU 108 HG2 0.04 -0.06 0.02 -0.04 2.34 2.30 2dvkA1 GLU 108 HG3 0.05 0.38 0.11 -0.04 2.34 2.84 2dvkA1 ALA 109 H 0.10 0.43 -0.35 -0.55 8.40 8.04 2dvkA1 ALA 109 HA 0.11 -0.01 0.36 -0.75 4.34 4.06 2dvkA1 ALA 109 HB3 0.14 0.04 0.06 -0.04 1.41 1.61 2dvkA1 ALA 110 H 0.17 0.55 -0.20 -0.55 8.40 8.37 2dvkA1 ALA 110 HA -0.29 -0.00 0.33 -0.75 4.34 3.62 2dvkA1 ALA 110 HB3 -0.22 0.03 0.06 -0.04 1.41 1.24 2dvkA1 ARG 111 H 0.05 0.59 -0.16 -0.55 8.46 8.39 2dvkA1 ARG 111 HA 0.04 -0.05 0.06 -0.75 4.34 3.63 2dvkA1 ARG 111 HB2 0.04 0.10 0.09 -0.04 1.90 2.09 2dvkA1 ARG 111 HB3 0.02 -0.08 0.02 -0.04 1.80 1.72 2dvkA1 ARG 111 HG2 0.03 0.07 0.03 -0.04 1.67 1.75 2dvkA1 ARG 111 HG3 0.04 0.26 0.08 -0.04 1.67 2.01 2dvkA1 ARG 111 HD2 0.02 -0.07 0.05 -0.04 3.22 3.18 2dvkA1 ARG 111 HD3 0.04 0.06 0.08 -0.04 3.22 3.36 2dvkA1 ARG 112 H 0.08 0.42 -0.40 -0.55 8.46 8.01 2dvkA1 ARG 112 HA 0.04 0.01 0.44 -0.75 4.34 4.08 2dvkA1 ARG 112 HB2 0.09 0.17 0.11 -0.04 1.90 2.23 2dvkA1 ARG 112 HB3 0.06 -0.07 0.01 -0.04 1.80 1.76 2dvkA1 ARG 112 HG2 0.04 -0.07 0.02 -0.04 1.67 1.62 2dvkA1 ARG 112 HG3 0.05 0.17 0.01 -0.04 1.67 1.87 2dvkA1 ARG 112 HD2 0.04 -0.04 -0.01 -0.04 3.22 3.18 2dvkA1 ARG 112 HD3 0.03 -0.05 -0.03 -0.04 3.22 3.13 2dvkA1 ASN 113 H 0.15 0.41 -0.40 -0.55 8.53 8.14 2dvkA1 ASN 113 HA 0.09 0.17 0.95 -0.75 4.76 5.21 2dvkA1 ASN 113 HB2 0.32 0.08 0.12 -0.04 2.88 3.36 2dvkA1 ASN 113 HB3 0.27 0.00 0.26 -0.04 2.79 3.28 2dvkA1 ASN 113 HD21 0.14 -0.08 -0.10 -0.04 7.03 6.95 2dvkA1 ASN 113 HD22 0.23 0.60 0.05 -0.04 7.74 8.58 2dvkA1 GLY 114 H 0.01 0.33 -0.37 -0.55 8.43 7.85 2dvkA1 GLY 114 HA2 -0.14 -0.00 0.31 -0.51 4.01 3.66 2dvkA1 GLY 114 HA3 -0.26 0.11 0.66 -0.51 4.01 4.01 2dvkA1 PHE 115 H 0.15 0.62 -0.24 -0.55 8.34 8.31 2dvkA1 PHE 115 HA -0.15 0.16 0.81 -0.75 4.62 4.69 2dvkA1 PHE 115 HB2 -0.24 -0.01 -0.14 -0.04 3.15 2.72 2dvkA1 PHE 115 HB3 -0.19 -0.07 -0.15 -0.04 3.06 2.61 2dvkA1 PHE 115 HD2 -0.20 0.02 -0.50 -0.04 7.28 6.56 2dvkA1 PHE 115 HE2 -0.10 0.14 -0.30 -0.04 7.38 7.07 2dvkA1 PHE 115 HZ -0.07 -0.06 -0.11 -0.04 7.32 7.03 2dvkA1 LYS 116 H -0.21 0.18 -0.30 -0.55 8.42 7.53 2dvkA1 LYS 116 HA -0.06 0.04 0.36 -0.75 4.32 3.91 2dvkA1 LYS 116 HB2 -0.20 -0.01 0.07 -0.04 1.87 1.70 2dvkA1 LYS 116 HB3 -0.58 0.01 0.03 -0.04 1.79 1.21 2dvkA1 LYS 116 HG2 -0.03 0.00 -0.15 -0.04 1.46 1.24 2dvkA1 LYS 116 HG3 -0.05 -0.00 0.07 -0.04 1.46 1.44 2dvkA1 LYS 116 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 2dvkA1 LYS 116 HD3 -0.08 -0.00 0.02 -0.04 1.68 1.57 2dvkA1 LYS 116 HE2 -0.38 0.02 0.01 -0.04 2.99 2.59 2dvkA1 LYS 116 HE3 0.12 -0.01 -0.04 -0.04 2.99 3.03 2dvkA1 HIS 117 H -0.20 0.24 -0.39 -0.55 8.41 7.52 2dvkA1 HIS 117 HA 0.00 0.11 0.68 -0.75 4.63 4.67 2dvkA1 HIS 117 HB2 0.00 0.10 0.08 -0.04 3.26 3.40 2dvkA1 HIS 117 HB3 -0.00 -0.03 0.04 -0.04 3.20 3.16 2dvkA1 HIS 117 HD2 -0.01 0.08 -0.26 -0.04 6.97 6.74 2dvkA1 HIS 117 HE1 -0.02 0.02 -0.02 -0.04 7.75 7.68 2dvkA1 SER 118 H 0.08 0.37 0.04 -0.55 8.46 8.40 2dvkA1 SER 118 HA 0.02 0.33 1.08 -0.75 4.49 5.17 2dvkA1 SER 118 HB2 0.02 0.02 0.06 -0.04 3.95 4.01 2dvkA1 SER 118 HB3 -0.02 -0.07 0.05 -0.04 3.93 3.85 2dvkA1 GLY 119 H 0.02 0.47 0.34 -0.55 8.43 8.71 2dvkA1 GLY 119 HA2 0.07 0.05 0.44 -0.51 4.01 4.07 2dvkA1 GLY 119 HA3 0.06 0.08 0.35 -0.51 4.01 3.99 2dvkA1 VAL 120 H 0.13 0.16 0.15 -0.55 8.24 8.14 2dvkA1 VAL 120 HA 0.06 0.15 0.78 -0.75 4.13 4.36 2dvkA1 VAL 120 HB 0.29 0.00 0.15 -0.04 2.12 2.52 2dvkA1 VAL 120 HG13 0.14 -0.02 -0.08 -0.04 0.97 0.98 2dvkA1 VAL 120 HG23 0.31 -0.01 -0.04 -0.04 0.95 1.18 2dvkA1 ILE 121 H 0.06 0.59 0.41 -0.55 8.25 8.76 2dvkA1 ILE 121 HA 0.06 0.18 0.84 -0.75 4.18 4.50 2dvkA1 ILE 121 HB 0.05 -0.02 0.02 -0.04 1.89 1.90 2dvkA1 ILE 121 HG12 0.08 0.14 0.00 -0.04 1.49 1.67 2dvkA1 ILE 121 HG13 0.06 -0.04 -0.08 -0.04 1.21 1.11 2dvkA1 ILE 121 HG23 0.06 0.01 -0.12 -0.04 0.93 0.84 2dvkA1 ILE 121 HD13 0.16 -0.01 -0.13 -0.04 0.88 0.86 2dvkA1 SER 122 H 0.05 0.33 0.28 -0.55 8.46 8.57 2dvkA1 SER 122 HA 0.06 0.13 0.42 -0.75 4.49 4.34 2dvkA1 SER 122 HB2 0.02 -0.03 0.10 -0.04 3.95 4.00 2dvkA1 SER 122 HB3 0.03 0.18 -0.17 -0.04 3.93 3.93 2dvkA1 ILE 123 H 0.03 0.26 0.11 -0.55 8.25 8.11 2dvkA1 ILE 123 HA -0.02 0.16 1.02 -0.75 4.18 4.59 2dvkA1 ILE 123 HB 0.05 -0.02 0.11 -0.04 1.89 1.99 2dvkA1 ILE 123 HG12 0.06 0.03 -0.12 -0.04 1.49 1.41 2dvkA1 ILE 123 HG13 0.12 -0.10 -0.35 -0.04 1.21 0.84 2dvkA1 ILE 123 HG23 0.01 0.08 -0.18 -0.04 0.93 0.79 2dvkA1 ILE 123 HD13 0.26 0.01 -0.05 -0.04 0.88 1.05 2dvkA1 ALA 124 H -0.03 0.55 0.11 -0.55 8.40 8.49 2dvkA1 ALA 124 HA -0.01 0.07 0.38 -0.75 4.34 4.03 2dvkA1 ALA 124 HB3 -0.03 -0.02 0.05 -0.04 1.41 1.38 2dvkA1 GLU 125 H -0.01 0.16 0.17 -0.55 8.60 8.37 2dvkA1 GLU 125 HA 0.00 0.15 0.44 -0.75 4.29 4.13 2dvkA1 GLU 125 HB2 -0.01 -0.03 0.11 -0.04 2.09 2.12 2dvkA1 GLU 125 HB3 -0.00 0.05 0.06 -0.04 1.99 2.06 2dvkA1 GLU 125 HG2 0.00 0.05 0.08 -0.04 2.34 2.43 2dvkA1 GLU 125 HG3 -0.00 -0.03 0.12 -0.04 2.34 2.38 2dvkA1 ASP 126 H -0.01 0.02 -0.29 -0.55 8.40 7.57 2dvkA1 ASP 126 HA -0.01 0.21 0.68 -0.75 4.63 4.76 2dvkA1 ASP 126 HB2 -0.02 0.06 0.14 -0.04 2.71 2.85 2dvkA1 ASP 126 HB3 -0.01 -0.00 0.04 -0.04 2.70 2.69 2dvkA1 SER 127 H -0.01 0.54 -0.73 -0.55 8.46 7.72 2dvkA1 SER 127 HA -0.01 0.08 0.20 -0.75 4.49 4.01 2dvkA1 SER 127 HB2 -0.01 0.22 -0.47 -0.04 3.95 3.65 2dvkA1 SER 127 HB3 -0.02 -0.09 0.07 -0.04 3.93 3.85 2dvkA1 ARG 128 H -0.05 -0.04 -0.63 -0.55 8.46 7.19 2dvkA1 ARG 128 HA -0.14 0.08 0.62 -0.75 4.34 4.15 2dvkA1 ARG 128 HB2 -0.06 -0.12 -0.03 -0.04 1.90 1.65 2dvkA1 ARG 128 HB3 -0.08 0.03 -0.13 -0.04 1.80 1.57 2dvkA1 ARG 128 HG2 -0.09 -0.00 -0.14 -0.04 1.67 1.40 2dvkA1 ARG 128 HG3 -0.06 0.00 -0.08 -0.04 1.67 1.50 2dvkA1 ARG 128 HD2 -0.04 -0.04 -0.13 -0.04 3.22 2.97 2dvkA1 ARG 128 HD3 -0.06 0.03 -0.39 -0.04 3.22 2.75 2dvkA1 LEU 129 H -0.26 0.57 0.39 -0.55 8.37 8.53 2dvkA1 LEU 129 HA -0.20 0.12 0.73 -0.75 4.35 4.24 2dvkA1 LEU 129 HB2 -0.36 -0.05 0.11 -0.04 1.64 1.30 2dvkA1 LEU 129 HB3 -0.46 0.01 0.03 -0.04 1.64 1.19 2dvkA1 LEU 129 HG -0.68 0.01 0.13 -0.04 1.64 1.06 2dvkA1 LEU 129 HD13 -1.75 -0.02 -0.17 -0.04 0.93 -1.05 2dvkA1 LEU 129 HD23 -0.86 0.02 -0.04 -0.04 0.89 -0.04 2dvkA1 VAL 130 H -0.06 0.69 0.41 -0.55 8.24 8.73 2dvkA1 VAL 130 HA -0.02 0.33 1.02 -0.75 4.13 4.70 2dvkA1 VAL 130 HB 0.01 -0.11 0.17 -0.04 2.12 2.15 2dvkA1 VAL 130 HG13 0.05 0.01 -0.11 -0.04 0.97 0.88 2dvkA1 VAL 130 HG23 -0.02 -0.01 -0.13 -0.04 0.95 0.75 2dvkA1 ILE 131 H -0.00 0.64 0.32 -0.55 8.25 8.66 2dvkA1 ILE 131 HA 0.01 0.20 1.13 -0.75 4.18 4.77 2dvkA1 ILE 131 HB -0.02 -0.02 -0.02 -0.04 1.89 1.79 2dvkA1 ILE 131 HG12 -0.00 0.01 -0.23 -0.04 1.49 1.23 2dvkA1 ILE 131 HG13 -0.07 -0.08 -0.40 -0.04 1.21 0.62 2dvkA1 ILE 131 HG23 -0.02 0.01 -0.29 -0.04 0.93 0.59 2dvkA1 ILE 131 HD13 -0.03 -0.00 -0.13 -0.04 0.88 0.68 2dvkA1 GLU 132 H -0.01 0.61 0.38 -0.55 8.60 9.02 2dvkA1 GLU 132 HA -0.32 0.33 1.15 -0.75 4.29 4.69 2dvkA1 GLU 132 HB2 -0.02 -0.05 -0.03 -0.04 2.09 1.95 2dvkA1 GLU 132 HB3 -0.03 -0.03 0.14 -0.04 1.99 2.03 2dvkA1 GLU 132 HG2 -0.13 0.04 -0.33 -0.04 2.34 1.88 2dvkA1 GLU 132 HG3 -0.55 0.04 -0.05 -0.04 2.34 1.73 2dvkA1 ILE 133 H -0.24 0.76 0.32 -0.55 8.25 8.54 2dvkA1 ILE 133 HA -0.13 0.15 0.88 -0.75 4.18 4.33 2dvkA1 ILE 133 HB -0.35 -0.13 0.16 -0.04 1.89 1.53 2dvkA1 ILE 133 HG12 -0.15 -0.01 -0.25 -0.04 1.49 1.04 2dvkA1 ILE 133 HG13 -0.23 0.02 -0.14 -0.04 1.21 0.82 2dvkA1 ILE 133 HG23 -0.97 0.02 -0.14 -0.04 0.93 -0.21 2dvkA1 ILE 133 HD13 -0.12 0.04 -0.27 -0.04 0.88 0.48 2dvkA1 MET 134 H 0.08 0.45 0.08 -0.55 8.47 8.53 2dvkA1 MET 134 HA 0.14 0.18 1.14 -0.75 4.52 5.22 2dvkA1 MET 134 HB2 0.04 -0.08 -0.10 -0.04 2.15 1.96 2dvkA1 MET 134 HB3 0.12 0.21 0.13 -0.04 2.03 2.44 2dvkA1 MET 134 HG2 0.15 0.13 -0.26 -0.04 2.63 2.61 2dvkA1 MET 134 HG3 0.08 -0.00 -0.00 -0.04 2.56 2.59 2dvkA1 MET 134 HE3 0.10 -0.01 -0.06 -0.04 2.10 2.09 2dvkA1 SER 135 H 0.10 0.49 0.16 -0.55 8.46 8.66 2dvkA1 SER 135 HA -0.66 0.08 0.45 -0.75 4.49 3.60 2dvkA1 SER 135 HB2 -0.24 0.15 0.11 -0.04 3.95 3.92 2dvkA1 SER 135 HB3 -0.09 -0.02 0.08 -0.04 3.93 3.86 2dvkA1 SER 136 H -0.36 0.66 0.47 -0.55 8.46 8.68 2dvkA1 SER 136 HA -0.27 0.13 0.73 -0.75 4.49 4.32 2dvkA1 SER 136 HB2 -0.23 -0.02 0.15 -0.04 3.95 3.81 2dvkA1 SER 136 HB3 -0.32 -0.21 0.16 -0.04 3.93 3.52 2dvkA1 GLN 137 H -0.18 0.03 -0.05 -0.55 8.47 7.72 2dvkA1 GLN 137 HA -0.06 0.11 0.74 -0.75 4.36 4.39 2dvkA1 GLN 137 HB2 -0.11 -0.04 0.16 -0.04 2.15 2.12 2dvkA1 GLN 137 HB3 -0.06 0.02 -0.00 -0.04 2.02 1.94 2dvkA1 GLN 137 HG2 -0.08 0.03 0.01 -0.04 2.40 2.32 2dvkA1 GLN 137 HG3 -0.15 -0.02 0.07 -0.04 2.39 2.25 2dvkA1 GLN 137 HE21 -0.06 0.00 -0.25 -0.04 6.97 6.62 2dvkA1 GLN 137 HE22 -0.10 0.01 -0.00 -0.04 7.69 7.55 2dvkA1 SER 138 H -0.02 0.29 0.27 -0.55 8.46 8.46 2dvkA1 SER 138 HA -0.02 0.17 0.42 -0.75 4.49 4.31 2dvkA1 SER 138 HB2 -0.00 0.04 0.21 -0.04 3.95 4.15 2dvkA1 SER 138 HB3 0.00 0.13 -0.21 -0.04 3.93 3.81 2dvkA1 MET 139 H -0.01 0.55 0.33 -0.55 8.47 8.79 2dvkA1 MET 139 HA 0.02 0.09 0.58 -0.75 4.52 4.46 2dvkA1 MET 139 HB2 0.01 0.11 -0.04 -0.04 2.15 2.19 2dvkA1 MET 139 HB3 0.01 -0.07 0.02 -0.04 2.03 1.95 2dvkA1 MET 139 HG2 0.04 0.00 -0.24 -0.04 2.63 2.40 2dvkA1 MET 139 HG3 0.04 0.01 0.01 -0.04 2.56 2.58 2dvkA1 MET 139 HE3 0.02 0.02 -0.08 -0.04 2.10 2.02 2dvkA1 SER 140 H 0.07 0.25 0.06 -0.55 8.46 8.29 2dvkA1 SER 140 HA 0.01 0.21 0.91 -0.75 4.49 4.86 2dvkA1 SER 140 HB2 -0.53 -0.01 0.01 -0.04 3.95 3.39 2dvkA1 SER 140 HB3 -0.38 0.03 -0.06 -0.04 3.93 3.48 2dvkA1 VAL 141 H 0.18 0.74 0.23 -0.55 8.24 8.84 2dvkA1 VAL 141 HA 0.15 0.27 1.11 -0.75 4.13 4.90 2dvkA1 VAL 141 HB 0.05 -0.05 0.07 -0.04 2.12 2.15 2dvkA1 VAL 141 HG13 -0.01 0.05 -0.08 -0.04 0.97 0.89 2dvkA1 VAL 141 HG23 0.06 -0.01 -0.14 -0.04 0.95 0.82 2dvkA1 PRO 142 HA -0.69 0.13 0.70 -0.51 4.44 4.08 2dvkA1 PRO 142 HB2 -0.38 -0.01 -0.01 -0.04 2.28 1.83 2dvkA1 PRO 142 HB3 -0.88 0.08 0.04 -0.04 2.02 1.22 2dvkA1 PRO 142 HG2 -0.38 0.02 0.06 -0.04 2.03 1.69 2dvkA1 PRO 142 HG3 -1.50 0.06 0.02 -0.04 2.03 0.56 2dvkA1 PRO 142 HD2 -0.13 0.08 0.24 -0.04 3.68 3.82 2dvkA1 PRO 142 HD3 -0.03 0.23 0.22 -0.04 3.65 4.03 2dvkA1 LEU 143 H -0.20 0.71 0.46 -0.55 8.37 8.79 2dvkA1 LEU 143 HA -0.07 0.13 0.88 -0.75 4.35 4.53 2dvkA1 LEU 143 HB2 -0.04 0.03 -0.02 -0.04 1.64 1.56 2dvkA1 LEU 143 HB3 -0.03 -0.05 -0.06 -0.04 1.64 1.46 2dvkA1 LEU 143 HG -0.01 0.04 -0.12 -0.04 1.64 1.51 2dvkA1 LEU 143 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 2dvkA1 LEU 143 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.77 2dvkA1 VAL 144 H -0.15 0.38 0.30 -0.55 8.24 8.22 2dvkA1 VAL 144 HA -0.07 0.27 0.82 -0.75 4.13 4.39 2dvkA1 VAL 144 HB -0.02 -0.14 -0.11 -0.04 2.12 1.81 2dvkA1 VAL 144 HG13 -0.01 0.05 -0.49 -0.04 0.97 0.48 2dvkA1 VAL 144 HG23 -0.00 -0.01 -0.26 -0.04 0.95 0.63 2dvkA1 MET 145 H -0.07 0.78 0.19 -0.55 8.47 8.82 2dvkA1 MET 145 HA -0.11 0.07 0.95 -0.75 4.52 4.67 2dvkA1 MET 145 HB2 -0.18 -0.00 -0.17 -0.04 2.15 1.75 2dvkA1 MET 145 HB3 -0.09 0.03 0.06 -0.04 2.03 2.00 2dvkA1 MET 145 HG2 -0.05 0.00 -0.11 -0.04 2.63 2.43 2dvkA1 MET 145 HG3 -0.10 -0.02 0.08 -0.04 2.56 2.48 2dvkA1 MET 145 HE3 -0.18 0.00 -0.06 -0.04 2.10 1.83 2dvkA1 GLU 146 H -0.03 0.12 0.11 -0.55 8.60 8.25 2dvkA1 GLU 146 HA -0.00 -0.01 0.33 -0.75 4.29 3.85 2dvkA1 GLU 146 HB2 -0.02 0.11 -0.23 -0.04 2.09 1.91 2dvkA1 GLU 146 HB3 -0.01 0.02 0.24 -0.04 1.99 2.20 2dvkA1 GLU 146 HG2 0.00 0.01 0.05 -0.04 2.34 2.36 2dvkA1 GLU 146 HG3 -0.00 -0.05 0.03 -0.04 2.34 2.27 2dvkA1 GLY 147 H -0.00 0.72 -0.03 -0.55 8.43 8.58 2dvkA1 GLY 147 HA2 0.00 0.07 0.28 -0.51 4.01 3.85 2dvkA1 GLY 147 HA3 -0.00 0.04 0.40 -0.51 4.01 3.94 2dvkA1 ALA 148 H -0.02 0.51 -0.63 -0.55 8.40 7.71 2dvkA1 ALA 148 HA -0.02 0.14 0.98 -0.75 4.34 4.69 2dvkA1 ALA 148 HB3 -0.02 0.03 0.01 -0.04 1.41 1.39 2dvkA1 ARG 149 H -0.02 0.17 0.15 -0.55 8.46 8.21 2dvkA1 ARG 149 HA -0.03 0.13 0.67 -0.75 4.34 4.36 2dvkA1 ARG 149 HB2 -0.01 0.03 0.11 -0.04 1.90 1.99 2dvkA1 ARG 149 HB3 -0.02 -0.03 0.17 -0.04 1.80 1.89 2dvkA1 ARG 149 HG2 -0.02 -0.08 -0.16 -0.04 1.67 1.38 2dvkA1 ARG 149 HG3 -0.02 0.07 0.08 -0.04 1.67 1.76 2dvkA1 ARG 149 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.16 2dvkA1 ARG 149 HD3 -0.01 -0.04 0.00 -0.04 3.22 3.14 2dvkA1 ILE 150 H -0.05 0.63 0.28 -0.55 8.25 8.57 2dvkA1 ILE 150 HA -0.03 0.20 0.90 -0.75 4.18 4.49 2dvkA1 ILE 150 HB -0.05 -0.05 0.12 -0.04 1.89 1.87 2dvkA1 ILE 150 HG12 -0.09 0.09 -0.33 -0.04 1.49 1.12 2dvkA1 ILE 150 HG13 -0.07 0.04 -0.21 -0.04 1.21 0.92 2dvkA1 ILE 150 HG23 -0.06 0.05 -0.14 -0.04 0.93 0.74 2dvkA1 ILE 150 HD13 -0.14 -0.02 -0.19 -0.04 0.88 0.49 2dvkA1 VAL 151 H -0.03 0.20 -0.05 -0.55 8.24 7.81 2dvkA1 VAL 151 HA -0.02 0.16 1.03 -0.75 4.13 4.55 2dvkA1 VAL 151 HB -0.01 -0.08 -0.02 -0.04 2.12 1.97 2dvkA1 VAL 151 HG13 -0.03 0.02 -0.11 -0.04 0.97 0.81 2dvkA1 VAL 151 HG23 -0.02 0.01 0.07 -0.04 0.95 0.97 2dvkA1 GLY 152 H -0.01 0.11 0.11 -0.55 8.43 8.09 2dvkA1 GLY 152 HA2 -0.01 0.21 0.49 -0.51 4.01 4.18 2dvkA1 GLY 152 HA3 -0.01 0.01 0.36 -0.51 4.01 3.86 2dvkA1 ASP 153 H -0.01 0.19 0.16 -0.55 8.40 8.20 2dvkA1 ASP 153 HA -0.00 0.15 0.45 -0.75 4.63 4.46 2dvkA1 ASP 153 HB2 -0.00 -0.01 0.15 -0.04 2.71 2.81 2dvkA1 ASP 153 HB3 -0.00 0.04 0.00 -0.04 2.70 2.70 2dvkA1 ASP 154 H -0.00 0.12 -0.03 -0.55 8.40 7.94 2dvkA1 ASP 154 HA -0.00 0.11 0.42 -0.75 4.63 4.40 2dvkA1 ASP 154 HB2 -0.00 -0.03 0.07 -0.04 2.71 2.70 2dvkA1 ASP 154 HB3 -0.00 0.07 0.01 -0.04 2.70 2.74 2dvkA1 ALA 155 H -0.00 0.03 -0.35 -0.55 8.40 7.53 2dvkA1 ALA 155 HA -0.00 0.08 0.39 -0.75 4.34 4.06 2dvkA1 ALA 155 HB3 -0.01 0.04 0.05 -0.04 1.41 1.46 2dvkA1 LEU 156 H -0.00 0.54 -0.16 -0.55 8.37 8.19 2dvkA1 LEU 156 HA -0.00 0.03 0.36 -0.75 4.35 3.99 2dvkA1 LEU 156 HB2 -0.01 0.13 0.02 -0.04 1.64 1.74 2dvkA1 LEU 156 HB3 -0.00 0.05 0.10 -0.04 1.64 1.75 2dvkA1 LEU 156 HG 0.00 -0.06 -0.23 -0.04 1.64 1.31 2dvkA1 LEU 156 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.88 2dvkA1 LEU 156 HD23 -0.00 0.00 -0.06 -0.04 0.89 0.79 2dvkA1 ASP 157 H -0.00 0.50 -0.23 -0.55 8.40 8.13 2dvkA1 ASP 157 HA 0.00 -0.01 0.41 -0.75 4.63 4.29 2dvkA1 ASP 157 HB2 0.00 0.15 0.15 -0.04 2.71 2.97 2dvkA1 ASP 157 HB3 0.00 -0.03 0.01 -0.04 2.70 2.65 2dvkA1 MET 158 H 0.00 0.41 -0.17 -0.55 8.47 8.17 2dvkA1 MET 158 HA 0.00 0.03 0.50 -0.75 4.52 4.31 2dvkA1 MET 158 HB2 0.00 0.10 0.18 -0.04 2.15 2.39 2dvkA1 MET 158 HB3 0.00 -0.02 0.01 -0.04 2.03 1.98 2dvkA1 MET 158 HG2 0.00 -0.03 0.04 -0.04 2.63 2.60 2dvkA1 MET 158 HG3 0.00 0.10 0.07 -0.04 2.56 2.69 2dvkA1 MET 158 HE3 0.00 0.01 -0.13 -0.04 2.10 1.93 2dvkA1 LEU 159 H 0.00 0.63 -0.08 -0.55 8.37 8.37 2dvkA1 LEU 159 HA 0.01 0.03 0.45 -0.75 4.35 4.08 2dvkA1 LEU 159 HB2 0.01 0.09 0.12 -0.04 1.64 1.82 2dvkA1 LEU 159 HB3 0.01 -0.03 -0.02 -0.04 1.64 1.56 2dvkA1 LEU 159 HG 0.00 0.13 0.02 -0.04 1.64 1.75 2dvkA1 LEU 159 HD13 -0.00 -0.01 -0.10 -0.04 0.93 0.77 2dvkA1 LEU 159 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2dvkA1 ILE 160 H 0.01 0.63 -0.14 -0.55 8.25 8.20 2dvkA1 ILE 160 HA 0.02 0.01 0.42 -0.75 4.18 3.88 2dvkA1 ILE 160 HB 0.01 0.10 0.15 -0.04 1.89 2.11 2dvkA1 ILE 160 HG12 0.02 -0.04 -0.07 -0.04 1.49 1.36 2dvkA1 ILE 160 HG13 0.01 0.18 0.03 -0.04 1.21 1.38 2dvkA1 ILE 160 HG23 0.02 -0.05 -0.19 -0.04 0.93 0.67 2dvkA1 ILE 160 HD13 0.01 -0.04 -0.16 -0.04 0.88 0.64 2dvkA1 GLU 161 H 0.01 0.54 -0.18 -0.55 8.60 8.43 2dvkA1 GLU 161 HA 0.01 0.00 0.44 -0.75 4.29 3.99 2dvkA1 GLU 161 HB2 0.01 0.07 0.16 -0.04 2.09 2.29 2dvkA1 GLU 161 HB3 0.01 0.13 0.17 -0.04 1.99 2.26 2dvkA1 GLU 161 HG2 0.01 -0.01 -0.08 -0.04 2.34 2.22 2dvkA1 GLU 161 HG3 0.01 -0.04 0.07 -0.04 2.34 2.34 2dvkA1 LYS 162 H 0.01 0.50 -0.26 -0.55 8.42 8.11 2dvkA1 LYS 162 HA 0.01 0.01 0.46 -0.75 4.32 4.04 2dvkA1 LYS 162 HB2 0.01 0.02 0.10 -0.04 1.87 1.96 2dvkA1 LYS 162 HB3 0.01 0.10 0.20 -0.04 1.79 2.05 2dvkA1 LYS 162 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.39 2dvkA1 LYS 162 HG3 0.01 -0.01 -0.31 -0.04 1.46 1.11 2dvkA1 LYS 162 HD2 0.00 0.01 -0.02 -0.04 1.69 1.65 2dvkA1 LYS 162 HD3 0.00 -0.07 0.09 -0.04 1.68 1.67 2dvkA1 LYS 162 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2dvkA1 LYS 162 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2dvkA1 ALA 163 H 0.01 0.65 -0.10 -0.55 8.40 8.41 2dvkA1 ALA 163 HA 0.01 0.02 0.39 -0.75 4.34 4.00 2dvkA1 ALA 163 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 2dvkA1 ASN 164 H 0.02 0.55 -0.21 -0.55 8.53 8.34 2dvkA1 ASN 164 HA 0.02 0.01 0.44 -0.75 4.76 4.47 2dvkA1 ASN 164 HB2 0.02 0.13 0.16 -0.04 2.88 3.15 2dvkA1 ASN 164 HB3 0.03 -0.04 0.05 -0.04 2.79 2.78 2dvkA1 ASN 164 HD21 0.03 0.38 0.05 -0.04 7.03 7.45 2dvkA1 ASN 164 HD22 0.02 -0.05 -0.02 -0.04 7.74 7.66 2dvkA1 THR 165 H 0.01 0.51 -0.18 -0.55 8.28 8.07 2dvkA1 THR 165 HA 0.01 -0.00 0.42 -0.75 4.39 4.07 2dvkA1 THR 165 HB 0.00 0.11 0.19 -0.04 4.32 4.58 2dvkA1 THR 165 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.08 2dvkA1 ILE 166 H 0.00 0.63 -0.13 -0.55 8.25 8.20 2dvkA1 ILE 166 HA -0.01 -0.01 0.38 -0.75 4.18 3.78 2dvkA1 ILE 166 HB -0.01 0.11 0.07 -0.04 1.89 2.02 2dvkA1 ILE 166 HG12 -0.01 -0.06 -0.01 -0.04 1.49 1.37 2dvkA1 ILE 166 HG13 -0.00 0.11 0.05 -0.04 1.21 1.33 2dvkA1 ILE 166 HG23 -0.02 -0.02 -0.32 -0.04 0.93 0.52 2dvkA1 ILE 166 HD13 -0.00 -0.02 -0.14 -0.04 0.88 0.68 2dvkA1 LEU 167 H 0.00 0.53 -0.27 -0.55 8.37 8.09 2dvkA1 LEU 167 HA -0.01 0.03 0.25 -0.75 4.35 3.87 2dvkA1 LEU 167 HB2 0.00 0.02 -0.04 -0.04 1.64 1.58 2dvkA1 LEU 167 HB3 0.02 0.05 0.07 -0.04 1.64 1.74 2dvkA1 LEU 167 HG 0.02 0.02 -0.36 -0.04 1.64 1.28 2dvkA1 LEU 167 HD13 -0.01 0.03 -0.31 -0.04 0.93 0.60 2dvkA1 LEU 167 HD23 0.01 0.00 -0.45 -0.04 0.89 0.41 2dvkA1 VAL 168 H 0.01 0.55 -0.12 -0.55 8.24 8.14 2dvkA1 VAL 168 HA 0.03 0.06 0.46 -0.75 4.13 3.92 2dvkA1 VAL 168 HB 0.02 0.05 0.16 -0.04 2.12 2.30 2dvkA1 VAL 168 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.87 2dvkA1 VAL 168 HG23 0.03 0.05 0.07 -0.04 0.95 1.06 2dvkA1 GLU 169 H 0.00 0.72 0.01 -0.55 8.60 8.78 2dvkA1 GLU 169 HA 0.00 0.01 0.53 -0.75 4.29 4.08 2dvkA1 GLU 169 HB2 -0.01 0.10 0.13 -0.04 2.09 2.26 2dvkA1 GLU 169 HB3 -0.02 -0.06 0.06 -0.04 1.99 1.93 2dvkA1 GLU 169 HG2 0.00 -0.05 0.05 -0.04 2.34 2.30 2dvkA1 GLU 169 HG3 0.00 0.11 0.11 -0.04 2.34 2.53 2dvkA1 SER 170 H -0.02 0.64 -0.21 -0.55 8.46 8.32 2dvkA1 SER 170 HA -0.09 -0.01 0.51 -0.75 4.49 4.14 2dvkA1 SER 170 HB2 -0.10 -0.14 0.20 -0.04 3.95 3.87 2dvkA1 SER 170 HB3 -0.06 0.07 0.14 -0.04 3.93 4.04 2dvkA1 ARG 171 H 0.01 0.37 -0.38 -0.55 8.46 7.91 2dvkA1 ARG 171 HA 0.06 0.06 0.65 -0.75 4.34 4.36 2dvkA1 ARG 171 HB2 0.03 0.20 0.20 -0.04 1.90 2.29 2dvkA1 ARG 171 HB3 0.05 -0.11 0.12 -0.04 1.80 1.82 2dvkA1 ARG 171 HG2 0.05 -0.02 0.19 -0.04 1.67 1.84 2dvkA1 ARG 171 HG3 0.03 0.10 0.15 -0.04 1.67 1.91 2dvkA1 ARG 171 HD2 0.03 -0.02 0.05 -0.04 3.22 3.24 2dvkA1 ARG 171 HD3 0.04 -0.14 0.08 -0.04 3.22 3.16 2dvkA1 ILE 172 H 0.02 0.38 -0.24 -0.55 8.25 7.86 2dvkA1 ILE 172 HA 0.04 0.02 0.46 -0.75 4.18 3.96 2dvkA1 ILE 172 HB 0.01 0.21 0.22 -0.04 1.89 2.29 2dvkA1 ILE 172 HG12 0.02 0.13 0.19 -0.04 1.49 1.79 2dvkA1 ILE 172 HG13 0.01 -0.04 0.09 -0.04 1.21 1.24 2dvkA1 ILE 172 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.82 2dvkA1 ILE 172 HD13 0.03 -0.02 0.03 -0.04 0.88 0.87 2dvkA1 GLY 173 H 0.01 0.30 -0.11 -0.55 8.43 8.08 2dvkA1 GLY 173 HA2 0.10 -0.01 0.45 -0.51 4.01 4.03 2dvkA1 GLY 173 HA3 0.03 0.24 0.37 -0.51 4.01 4.14 2dvkA1 LEU 174 H 0.17 0.25 -0.39 -0.55 8.37 7.85 2dvkA1 LEU 174 HA 0.36 0.04 0.43 -0.75 4.35 4.42 2dvkA1 LEU 174 HB2 0.32 0.04 0.13 -0.04 1.64 2.08 2dvkA1 LEU 174 HB3 0.15 0.21 0.20 -0.04 1.64 2.16 2dvkA1 LEU 174 HG 0.12 -0.05 -0.18 -0.04 1.64 1.48 2dvkA1 LEU 174 HD13 0.09 -0.01 -0.03 -0.04 0.93 0.94 2dvkA1 LEU 174 HD23 0.09 0.00 0.01 -0.04 0.89 0.95 2dvkA1 ASP 175 H 0.12 0.47 -0.14 -0.55 8.40 8.29 2dvkA1 ASP 175 HA 0.07 -0.02 0.46 -0.75 4.63 4.39 2dvkA1 ASP 175 HB2 0.06 0.03 0.16 -0.04 2.71 2.92 2dvkA1 ASP 175 HB3 0.06 0.14 0.24 -0.04 2.70 3.10 2dvkA1 THR 176 H 0.10 0.61 0.05 -0.55 8.28 8.49 2dvkA1 THR 176 HA 0.05 0.01 0.41 -0.75 4.39 4.10 2dvkA1 THR 176 HB 0.07 -0.03 0.04 -0.04 4.32 4.35 2dvkA1 THR 176 HG23 0.05 0.03 0.04 -0.04 1.22 1.30 2dvkA1 PHE 177 H 0.27 0.63 -0.25 -0.55 8.34 8.45 2dvkA1 PHE 177 HA 0.02 0.00 0.37 -0.75 4.62 4.26 2dvkA1 PHE 177 HB2 0.09 0.09 0.11 -0.04 3.15 3.40 2dvkA1 PHE 177 HB3 -0.01 0.12 0.19 -0.04 3.06 3.32 2dvkA1 PHE 177 HD2 -0.11 0.06 -0.18 -0.04 7.28 7.01 2dvkA1 PHE 177 HE2 -0.14 0.02 -0.12 -0.04 7.38 7.10 2dvkA1 PHE 177 HZ -0.14 -0.03 -0.11 -0.04 7.32 7.00 2dvkA1 SER 178 H 0.09 0.62 -0.12 -0.55 8.46 8.51 2dvkA1 SER 178 HA -0.30 -0.02 0.34 -0.75 4.49 3.75 2dvkA1 SER 178 HB2 -0.05 0.02 0.17 -0.04 3.95 4.05 2dvkA1 SER 178 HB3 0.03 0.04 0.17 -0.04 3.93 4.12 2dvkA1 ARG 179 H -0.03 0.38 -0.46 -0.55 8.46 7.80 2dvkA1 ARG 179 HA -0.05 -0.01 0.41 -0.75 4.34 3.95 2dvkA1 ARG 179 HB2 -0.00 0.15 0.24 -0.04 1.90 2.24 2dvkA1 ARG 179 HB3 -0.02 -0.03 -0.03 -0.04 1.80 1.68 2dvkA1 ARG 179 HG2 0.00 -0.05 0.00 -0.04 1.67 1.58 2dvkA1 ARG 179 HG3 -0.01 -0.04 0.03 -0.04 1.67 1.61 2dvkA1 ARG 179 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.10 2dvkA1 ARG 179 HD3 0.01 0.16 -0.06 -0.04 3.22 3.29 2dvkA1 GLU 180 H -0.08 0.53 -0.04 -0.55 8.60 8.46 2dvkA1 GLU 180 HA -0.06 -0.02 0.40 -0.75 4.29 3.86 2dvkA1 GLU 180 HB2 -0.01 0.02 0.11 -0.04 2.09 2.17 2dvkA1 GLU 180 HB3 -0.13 0.15 0.17 -0.04 1.99 2.14 2dvkA1 GLU 180 HG2 0.03 -0.01 -0.02 -0.04 2.34 2.29 2dvkA1 GLU 180 HG3 -0.05 -0.04 -0.15 -0.04 2.34 2.06 2dvkA1 VAL 181 H -0.39 0.67 -0.11 -0.55 8.24 7.87 2dvkA1 VAL 181 HA -0.23 -0.06 0.32 -0.75 4.13 3.41 2dvkA1 VAL 181 HB -0.36 0.13 0.04 -0.04 2.12 1.89 2dvkA1 VAL 181 HG13 -0.18 -0.01 -0.11 -0.04 0.97 0.63 2dvkA1 VAL 181 HG23 -1.06 0.04 -0.06 -0.04 0.95 -0.17 2dvkA1 GLU 182 H -0.13 0.39 -0.29 -0.55 8.60 8.02 2dvkA1 GLU 182 HA -0.07 0.07 0.38 -0.75 4.29 3.91 2dvkA1 GLU 182 HB2 -0.06 0.15 0.09 -0.04 2.09 2.22 2dvkA1 GLU 182 HB3 -0.05 -0.08 0.03 -0.04 1.99 1.85 2dvkA1 GLU 182 HG2 -0.06 0.11 0.13 -0.04 2.34 2.48 2dvkA1 GLU 182 HG3 -0.08 0.13 0.08 -0.04 2.34 2.43 2dvkA1 GLU 183 H -0.07 0.37 -0.53 -0.55 8.60 7.81 2dvkA1 GLU 183 HA -0.03 0.08 0.61 -0.75 4.29 4.20 2dvkA1 GLU 183 HB2 -0.03 -0.05 0.05 -0.04 2.09 2.01 2dvkA1 GLU 183 HB3 -0.04 0.21 0.14 -0.04 1.99 2.26 2dvkA1 GLU 183 HG2 -0.02 -0.07 0.12 -0.04 2.34 2.33 2dvkA1 GLU 183 HG3 -0.02 -0.06 0.02 -0.04 2.34 2.24 2dvkA1 LEU 184 H -0.07 0.47 -0.21 -0.55 8.37 8.01 2dvkA1 LEU 184 HA -0.02 -0.08 0.42 -0.75 4.35 3.91 2dvkA1 LEU 184 HB2 -0.06 0.16 0.17 -0.04 1.64 1.88 2dvkA1 LEU 184 HB3 -0.03 -0.18 -0.02 -0.04 1.64 1.37 2dvkA1 LEU 184 HG -0.09 0.16 0.03 -0.04 1.64 1.69 2dvkA1 LEU 184 HD13 -0.06 -0.02 -0.15 -0.04 0.93 0.66 2dvkA1 LEU 184 HD23 -0.02 -0.03 -0.10 -0.04 0.89 0.70 2dvkA1 VAL 185 H -0.01 0.14 0.30 -0.55 8.24 8.12 2dvkA1 VAL 185 HA -0.01 0.16 0.34 -0.75 4.13 3.87 2dvkA1 VAL 185 HB -0.00 -0.11 0.12 -0.04 2.12 2.08 2dvkA1 VAL 185 HG13 -0.00 -0.00 -0.05 -0.04 0.97 0.87 2dvkA1 VAL 185 HG23 -0.01 0.02 0.14 -0.04 0.95 1.06 2dvkA1 GLU 186 H -0.00 0.03 -0.11 -0.55 8.60 7.97 2dvkA1 GLU 186 HA 0.00 0.06 0.29 -0.75 4.29 3.89 2dvkA1 GLU 186 HB2 0.01 -0.03 0.04 -0.04 2.09 2.07 2dvkA1 GLU 186 HB3 0.01 0.04 -0.23 -0.04 1.99 1.76 2dvkA1 GLU 186 HG2 0.03 -0.00 -0.14 -0.04 2.34 2.19 2dvkA1 GLU 186 HG3 0.02 -0.07 -0.08 -0.04 2.34 2.17 2dvkA1 CYS 187 H -0.02 0.32 -0.85 -0.55 8.50 7.40 2dvkA1 CYS 187 HA -0.02 0.13 0.64 -0.75 4.58 4.58 2dvkA1 CYS 187 HB2 -0.04 0.29 0.03 -0.04 2.97 3.21 2dvkA1 CYS 187 HB3 -0.04 -0.05 -0.03 -0.04 2.97 2.81