============================================================================= 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 20 0.840 -769.921 -26.900 788.091 -99.200 -91.000 TYR 22 0.840 -775.303 -38.849 786.637 -99.200 -91.000 TYR 58 0.840 -764.955 -34.661 770.492 -99.200 -91.000 TRP 63 1.040 -768.685 -45.812 773.071 -99.200 -91.000 TRP6 63 1.020 -766.542 -45.522 774.029 -99.200 -91.000 TYR 86 0.840 -766.223 -61.090 796.153 -99.200 -91.000 HIS 91 0.900 -775.279 -58.205 793.853 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vovM1 ALA 2 HA 0.01 -0.07 0.08 -0.75 4.34 3.61 1vovM1 ALA 2 HB3 0.02 -0.02 0.02 -0.04 1.41 1.39 1vovM1 ARG 3 H 0.01 0.05 0.06 -0.55 8.46 8.03 1vovM1 ARG 3 HA 0.01 0.19 0.51 -0.75 4.34 4.30 1vovM1 ARG 3 HB2 0.01 -0.03 0.20 -0.04 1.90 2.03 1vovM1 ARG 3 HB3 0.01 -0.06 0.04 -0.04 1.80 1.74 1vovM1 ARG 3 HG2 0.01 -0.05 0.00 -0.04 1.67 1.59 1vovM1 ARG 3 HG3 0.01 0.11 0.06 -0.04 1.67 1.80 1vovM1 ARG 3 HD2 0.01 -0.01 0.10 -0.04 3.22 3.28 1vovM1 ARG 3 HD3 0.01 -0.03 0.05 -0.04 3.22 3.20 1vovM1 ILE 4 H 0.01 0.18 0.37 -0.55 8.25 8.27 1vovM1 ILE 4 HA 0.00 0.19 0.92 -0.75 4.18 4.54 1vovM1 ILE 4 HB 0.00 -0.01 -0.04 -0.04 1.89 1.80 1vovM1 ILE 4 HG12 0.00 0.01 -0.36 -0.04 1.49 1.11 1vovM1 ILE 4 HG13 0.01 0.16 -0.70 -0.04 1.21 0.64 1vovM1 ILE 4 HG23 -0.00 -0.01 -0.01 -0.04 0.93 0.87 1vovM1 ILE 4 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.71 1vovM1 ALA 5 H 0.01 -0.05 0.04 -0.55 8.40 7.85 1vovM1 ALA 5 HA 0.00 0.25 0.82 -0.75 4.34 4.66 1vovM1 ALA 5 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 1vovM1 GLY 6 H 0.01 0.20 0.17 -0.55 8.43 8.27 1vovM1 GLY 6 HA2 0.01 0.21 0.97 -0.51 4.01 4.68 1vovM1 GLY 6 HA3 0.01 0.08 0.32 -0.51 4.01 3.91 1vovM1 VAL 7 H 0.00 0.20 0.09 -0.55 8.24 7.98 1vovM1 VAL 7 HA 0.00 0.04 0.26 -0.75 4.13 3.68 1vovM1 VAL 7 HB -0.00 0.01 0.26 -0.04 2.12 2.34 1vovM1 VAL 7 HG13 -0.01 0.00 0.05 -0.04 0.97 0.97 1vovM1 VAL 7 HG23 -0.01 -0.00 -0.27 -0.04 0.95 0.63 1vovM1 GLU 8 H 0.01 -0.04 -0.63 -0.55 8.60 7.39 1vovM1 GLU 8 HA 0.03 0.15 0.96 -0.75 4.29 4.67 1vovM1 GLU 8 HB2 0.02 -0.21 0.16 -0.04 2.09 2.01 1vovM1 GLU 8 HB3 0.03 0.11 0.06 -0.04 1.99 2.15 1vovM1 GLU 8 HG2 0.02 0.06 0.07 -0.04 2.34 2.46 1vovM1 GLU 8 HG3 0.03 -0.05 0.05 -0.04 2.34 2.33 1vovM1 ILE 9 H 0.03 0.17 -0.07 -0.55 8.25 7.83 1vovM1 ILE 9 HA 0.02 0.34 0.58 -0.75 4.18 4.37 1vovM1 ILE 9 HB 0.02 -0.03 0.07 -0.04 1.89 1.91 1vovM1 ILE 9 HG12 0.01 0.04 -0.35 -0.04 1.49 1.15 1vovM1 ILE 9 HG13 0.01 -0.14 -0.86 -0.04 1.21 0.18 1vovM1 ILE 9 HG23 0.01 -0.02 -0.02 -0.04 0.93 0.86 1vovM1 ILE 9 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.73 1vovM1 PRO 10 HA 0.09 0.02 0.63 -0.51 4.44 4.66 1vovM1 PRO 10 HB2 0.10 -0.06 0.06 -0.04 2.28 2.35 1vovM1 PRO 10 HB3 0.12 0.21 0.19 -0.04 2.02 2.49 1vovM1 PRO 10 HG2 0.04 -0.04 0.08 -0.04 2.03 2.07 1vovM1 PRO 10 HG3 0.06 0.09 0.03 -0.04 2.03 2.16 1vovM1 PRO 10 HD2 0.03 0.25 -0.18 -0.04 3.68 3.74 1vovM1 PRO 10 HD3 0.04 -0.06 -0.02 -0.04 3.65 3.57 1vovM1 ARG 11 H 0.05 0.23 0.22 -0.55 8.46 8.41 1vovM1 ARG 11 HA 0.00 0.02 0.40 -0.75 4.34 4.01 1vovM1 ARG 11 HB2 0.02 0.15 -0.48 -0.04 1.90 1.55 1vovM1 ARG 11 HB3 0.01 -0.06 0.02 -0.04 1.80 1.72 1vovM1 ARG 11 HG2 0.00 -0.32 0.16 -0.04 1.67 1.47 1vovM1 ARG 11 HG3 0.01 0.41 0.10 -0.04 1.67 2.15 1vovM1 ARG 11 HD2 0.01 0.10 -0.07 -0.04 3.22 3.22 1vovM1 ARG 11 HD3 0.01 -0.08 0.01 -0.04 3.22 3.11 1vovM1 ASN 12 H -0.00 0.07 0.18 -0.55 8.53 8.23 1vovM1 ASN 12 HA -0.01 -0.04 0.37 -0.75 4.76 4.33 1vovM1 ASN 12 HB2 0.00 -0.02 -0.19 -0.04 2.88 2.64 1vovM1 ASN 12 HB3 -0.00 0.16 0.25 -0.04 2.79 3.16 1vovM1 ASN 12 HD21 -0.00 -0.01 0.06 -0.04 7.03 7.03 1vovM1 ASN 12 HD22 -0.01 0.01 0.25 -0.04 7.74 7.95 1vovM1 LYS 13 H -0.03 0.14 0.04 -0.55 8.42 8.01 1vovM1 LYS 13 HA -0.05 0.09 0.44 -0.75 4.32 4.05 1vovM1 LYS 13 HB2 -0.10 0.19 -0.32 -0.04 1.87 1.60 1vovM1 LYS 13 HB3 -0.14 0.08 -0.08 -0.04 1.79 1.60 1vovM1 LYS 13 HG2 -0.09 -0.42 0.20 -0.04 1.46 1.12 1vovM1 LYS 13 HG3 -0.07 0.08 0.15 -0.04 1.46 1.58 1vovM1 LYS 13 HD2 -0.22 0.09 -0.01 -0.04 1.69 1.51 1vovM1 LYS 13 HD3 -0.27 -0.05 -0.02 -0.04 1.68 1.31 1vovM1 LYS 13 HE2 -0.13 0.01 -0.00 -0.04 2.99 2.82 1vovM1 LYS 13 HE3 -0.09 -0.07 0.03 -0.04 2.99 2.83 1vovM1 ARG 14 H -0.07 0.12 0.15 -0.55 8.46 8.11 1vovM1 ARG 14 HA -0.03 0.23 0.69 -0.75 4.34 4.48 1vovM1 ARG 14 HB2 -0.05 -0.10 0.12 -0.04 1.90 1.83 1vovM1 ARG 14 HB3 -0.03 0.05 0.25 -0.04 1.80 2.04 1vovM1 ARG 14 HG2 -0.03 -0.06 0.05 -0.04 1.67 1.59 1vovM1 ARG 14 HG3 -0.03 0.01 0.02 -0.04 1.67 1.63 1vovM1 ARG 14 HD2 -0.02 -0.01 -0.27 -0.04 3.22 2.88 1vovM1 ARG 14 HD3 -0.02 -0.04 -0.23 -0.04 3.22 2.89 1vovM1 VAL 15 H -0.02 0.55 0.21 -0.55 8.24 8.43 1vovM1 VAL 15 HA -0.02 0.12 0.47 -0.75 4.13 3.95 1vovM1 VAL 15 HB -0.01 0.03 -0.00 -0.04 2.12 2.10 1vovM1 VAL 15 HG13 0.01 0.02 -0.18 -0.04 0.97 0.77 1vovM1 VAL 15 HG23 -0.01 -0.01 -0.47 -0.04 0.95 0.42 1vovM1 ASP 16 H -0.02 0.41 0.15 -0.55 8.40 8.40 1vovM1 ASP 16 HA 0.00 0.04 0.35 -0.75 4.63 4.27 1vovM1 ASP 16 HB2 -0.00 -0.00 0.04 -0.04 2.71 2.70 1vovM1 ASP 16 HB3 -0.01 -0.05 0.20 -0.04 2.70 2.80 1vovM1 VAL 17 H -0.06 0.05 -0.50 -0.55 8.24 7.17 1vovM1 VAL 17 HA -0.05 0.06 0.38 -0.75 4.13 3.77 1vovM1 VAL 17 HB -0.24 0.10 -0.02 -0.04 2.12 1.92 1vovM1 VAL 17 HG13 -0.67 0.02 -0.13 -0.04 0.97 0.15 1vovM1 VAL 17 HG23 -0.10 -0.02 -0.02 -0.04 0.95 0.76 1vovM1 ALA 18 H -0.09 0.24 -0.18 -0.55 8.40 7.82 1vovM1 ALA 18 HA 0.03 0.03 0.25 -0.75 4.34 3.89 1vovM1 ALA 18 HB3 -0.00 0.02 -0.01 -0.04 1.41 1.38 1vovM1 LEU 19 H 0.02 0.37 -0.66 -0.55 8.37 7.55 1vovM1 LEU 19 HA 0.04 0.05 0.27 -0.75 4.35 3.96 1vovM1 LEU 19 HB2 0.04 0.05 0.19 -0.04 1.64 1.87 1vovM1 LEU 19 HB3 0.03 -0.11 0.07 -0.04 1.64 1.59 1vovM1 LEU 19 HG 0.02 0.28 -0.10 -0.04 1.64 1.80 1vovM1 LEU 19 HD13 0.02 -0.05 -0.31 -0.04 0.93 0.55 1vovM1 LEU 19 HD23 0.03 0.05 -0.08 -0.04 0.89 0.85 1vovM1 THR 20 H 0.07 0.14 0.06 -0.55 8.28 8.00 1vovM1 THR 20 HA 0.04 -0.05 0.09 -0.75 4.39 3.72 1vovM1 THR 20 HB 0.12 0.02 -0.01 -0.04 4.32 4.41 1vovM1 THR 20 HG23 0.02 -0.05 0.06 -0.04 1.22 1.22 1vovM1 TYR 21 H 0.23 0.21 -1.04 -0.55 8.29 7.15 1vovM1 TYR 21 HA 0.02 -0.01 0.34 -0.75 4.56 4.15 1vovM1 TYR 21 HB2 0.01 0.14 -0.02 -0.04 3.06 3.14 1vovM1 TYR 21 HB3 0.01 -0.06 0.19 -0.04 2.98 3.08 1vovM1 TYR 21 HD2 0.01 0.01 -0.06 -0.04 7.15 7.07 1vovM1 TYR 21 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.75 1vovM1 ILE 22 H 0.03 0.84 -0.35 -0.55 8.25 8.22 1vovM1 ILE 22 HA 0.05 0.08 0.73 -0.75 4.18 4.29 1vovM1 ILE 22 HB 0.04 -0.04 0.05 -0.04 1.89 1.89 1vovM1 ILE 22 HG12 0.06 -0.06 0.08 -0.04 1.49 1.53 1vovM1 ILE 22 HG13 0.09 0.25 -0.69 -0.04 1.21 0.81 1vovM1 ILE 22 HG23 0.05 -0.11 0.03 -0.04 0.93 0.86 1vovM1 ILE 22 HD13 0.04 -0.03 -0.03 -0.04 0.88 0.82 1vovM1 TYR 23 H 0.15 0.16 0.14 -0.55 8.29 8.19 1vovM1 TYR 23 HA -0.03 0.12 0.33 -0.75 4.56 4.23 1vovM1 TYR 23 HB2 -0.02 0.03 0.13 -0.04 3.06 3.17 1vovM1 TYR 23 HB3 -0.01 -0.05 0.07 -0.04 2.98 2.94 1vovM1 TYR 23 HD2 -0.01 -0.04 -0.02 -0.04 7.15 7.04 1vovM1 TYR 23 HE2 -0.01 -0.01 0.01 -0.04 6.85 6.80 1vovM1 GLY 24 H 0.01 -0.05 -0.49 -0.55 8.43 7.35 1vovM1 GLY 24 HA2 -0.25 0.19 0.90 -0.51 4.01 4.34 1vovM1 GLY 24 HA3 -0.06 -0.10 0.22 -0.51 4.01 3.55 1vovM1 ILE 25 H -0.02 0.09 -0.04 -0.55 8.25 7.73 1vovM1 ILE 25 HA -0.02 -0.01 0.48 -0.75 4.18 3.88 1vovM1 ILE 25 HB 0.02 0.24 -0.02 -0.04 1.89 2.09 1vovM1 ILE 25 HG12 -0.01 -0.02 -0.16 -0.04 1.49 1.26 1vovM1 ILE 25 HG13 0.00 -0.16 -0.05 -0.04 1.21 0.97 1vovM1 ILE 25 HG23 0.02 -0.05 -0.52 -0.04 0.93 0.34 1vovM1 ILE 25 HD13 0.02 0.09 -0.07 -0.04 0.88 0.87 1vovM1 GLY 26 H -0.00 -0.06 -0.02 -0.55 8.43 7.80 1vovM1 GLY 26 HA2 -0.01 0.34 0.87 -0.51 4.01 4.70 1vovM1 GLY 26 HA3 -0.01 -0.01 0.38 -0.51 4.01 3.85 1vovM1 LYS 27 H 0.01 0.18 0.18 -0.55 8.42 8.23 1vovM1 LYS 27 HA 0.02 0.22 0.97 -0.75 4.32 4.77 1vovM1 LYS 27 HB2 0.01 0.07 0.14 -0.04 1.87 2.05 1vovM1 LYS 27 HB3 0.01 -0.00 0.17 -0.04 1.79 1.93 1vovM1 LYS 27 HG2 0.02 0.03 0.07 -0.04 1.46 1.54 1vovM1 LYS 27 HG3 0.01 0.07 0.03 -0.04 1.46 1.53 1vovM1 LYS 27 HD2 0.01 0.05 -0.10 -0.04 1.69 1.62 1vovM1 LYS 27 HD3 0.02 -0.13 -0.11 -0.04 1.68 1.41 1vovM1 LYS 27 HE2 0.01 -0.00 0.04 -0.04 2.99 3.00 1vovM1 LYS 27 HE3 0.01 0.06 0.00 -0.04 2.99 3.02 1vovM1 ALA 28 H 0.02 0.18 0.15 -0.55 8.40 8.20 1vovM1 ALA 28 HA 0.02 0.10 0.41 -0.75 4.34 4.12 1vovM1 ALA 28 HB3 0.03 0.04 0.14 -0.04 1.41 1.58 1vovM1 ARG 29 H 0.02 -0.19 -1.33 -0.55 8.46 6.40 1vovM1 ARG 29 HA 0.01 0.28 0.74 -0.75 4.34 4.62 1vovM1 ARG 29 HB2 0.00 -0.38 -0.08 -0.04 1.90 1.39 1vovM1 ARG 29 HB3 -0.01 0.12 -0.06 -0.04 1.80 1.81 1vovM1 ARG 29 HG2 -0.00 0.16 -0.12 -0.04 1.67 1.66 1vovM1 ARG 29 HG3 0.01 -0.16 -0.43 -0.04 1.67 1.05 1vovM1 ARG 29 HD2 -0.01 0.06 -0.01 -0.04 3.22 3.23 1vovM1 ARG 29 HD3 -0.01 0.04 -0.10 -0.04 3.22 3.10 1vovM1 ALA 30 H 0.02 0.04 -0.21 -0.55 8.40 7.70 1vovM1 ALA 30 HA 0.03 0.13 0.39 -0.75 4.34 4.14 1vovM1 ALA 30 HB3 0.03 0.09 0.30 -0.04 1.41 1.79 1vovM1 LYS 31 H 0.02 0.20 0.19 -0.55 8.42 8.28 1vovM1 LYS 31 HA 0.02 0.09 0.43 -0.75 4.32 4.11 1vovM1 LYS 31 HB2 0.01 0.02 0.16 -0.04 1.87 2.02 1vovM1 LYS 31 HB3 0.01 0.03 0.09 -0.04 1.79 1.88 1vovM1 LYS 31 HG2 0.01 -0.00 -0.08 -0.04 1.46 1.34 1vovM1 LYS 31 HG3 0.01 -0.00 0.07 -0.04 1.46 1.50 1vovM1 LYS 31 HD2 0.01 -0.02 0.04 -0.04 1.69 1.67 1vovM1 LYS 31 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1vovM1 LYS 31 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1vovM1 LYS 31 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 1vovM1 GLU 32 H 0.02 0.16 -0.40 -0.55 8.60 7.83 1vovM1 GLU 32 HA 0.02 0.04 0.30 -0.75 4.29 3.89 1vovM1 GLU 32 HB2 0.02 -0.05 -0.04 -0.04 2.09 1.98 1vovM1 GLU 32 HB3 0.04 0.16 -0.45 -0.04 1.99 1.70 1vovM1 GLU 32 HG2 0.03 0.01 -0.03 -0.04 2.34 2.31 1vovM1 GLU 32 HG3 0.02 -0.05 0.02 -0.04 2.34 2.30 1vovM1 ALA 33 H 0.05 0.36 -0.68 -0.55 8.40 7.59 1vovM1 ALA 33 HA 0.20 0.08 0.42 -0.75 4.34 4.28 1vovM1 ALA 33 HB3 0.15 0.06 0.01 -0.04 1.41 1.58 1vovM1 LEU 34 H 0.04 0.19 -0.23 -0.55 8.37 7.82 1vovM1 LEU 34 HA 0.02 0.04 0.24 -0.75 4.35 3.89 1vovM1 LEU 34 HB2 0.01 0.15 0.14 -0.04 1.64 1.89 1vovM1 LEU 34 HB3 0.00 0.20 -0.08 -0.04 1.64 1.72 1vovM1 LEU 34 HG 0.02 0.08 0.02 -0.04 1.64 1.72 1vovM1 LEU 34 HD13 0.01 -0.04 -0.14 -0.04 0.93 0.72 1vovM1 LEU 34 HD23 0.02 -0.00 -0.19 -0.04 0.89 0.68 1vovM1 GLU 35 H -0.00 0.38 -0.30 -0.55 8.60 8.13 1vovM1 GLU 35 HA -0.03 0.00 0.39 -0.75 4.29 3.90 1vovM1 GLU 35 HB2 -0.01 -0.04 0.08 -0.04 2.09 2.08 1vovM1 GLU 35 HB3 -0.01 0.22 0.13 -0.04 1.99 2.29 1vovM1 GLU 35 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.24 1vovM1 GLU 35 HG3 -0.03 0.05 -0.20 -0.04 2.34 2.11 1vovM1 LYS 36 H -0.06 0.34 -0.12 -0.55 8.42 8.04 1vovM1 LYS 36 HA -0.17 -0.02 0.34 -0.75 4.32 3.72 1vovM1 LYS 36 HB2 -0.34 0.13 0.07 -0.04 1.87 1.69 1vovM1 LYS 36 HB3 -0.61 -0.03 0.10 -0.04 1.79 1.21 1vovM1 LYS 36 HG2 -0.03 0.07 0.13 -0.04 1.46 1.59 1vovM1 LYS 36 HG3 0.07 -0.01 0.03 -0.04 1.46 1.51 1vovM1 LYS 36 HD2 -0.10 0.01 0.05 -0.04 1.69 1.61 1vovM1 LYS 36 HD3 -0.08 -0.04 0.03 -0.04 1.68 1.55 1vovM1 LYS 36 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 1vovM1 LYS 36 HE3 0.02 0.02 0.01 -0.04 2.99 3.00 1vovM1 THR 37 H -0.11 0.24 -1.09 -0.55 8.28 6.76 1vovM1 THR 37 HA -0.17 0.12 0.84 -0.75 4.39 4.43 1vovM1 THR 37 HB -0.02 -0.03 -0.07 -0.04 4.32 4.16 1vovM1 THR 37 HG23 -0.01 -0.03 0.03 -0.04 1.22 1.16 1vovM1 GLY 38 H -0.07 0.71 0.09 -0.55 8.43 8.60 1vovM1 GLY 38 HA2 -0.04 -0.05 0.38 -0.51 4.01 3.79 1vovM1 GLY 38 HA3 -0.04 -0.06 0.37 -0.51 4.01 3.77 1vovM1 ILE 39 H -0.02 0.40 -0.08 -0.55 8.25 8.00 1vovM1 ILE 39 HA -0.01 0.14 0.87 -0.75 4.18 4.43 1vovM1 ILE 39 HB 0.00 -0.11 -0.11 -0.04 1.89 1.64 1vovM1 ILE 39 HG12 -0.01 0.04 -0.16 -0.04 1.49 1.32 1vovM1 ILE 39 HG13 -0.02 0.14 -0.67 -0.04 1.21 0.62 1vovM1 ILE 39 HG23 -0.00 0.03 -0.02 -0.04 0.93 0.90 1vovM1 ILE 39 HD13 0.01 -0.03 -0.11 -0.04 0.88 0.71 1vovM1 ASN 40 H -0.01 0.13 0.07 -0.55 8.53 8.18 1vovM1 ASN 40 HA -0.01 0.18 0.62 -0.75 4.76 4.80 1vovM1 ASN 40 HB2 -0.01 0.07 0.03 -0.04 2.88 2.92 1vovM1 ASN 40 HB3 -0.01 -0.01 -0.03 -0.04 2.79 2.70 1vovM1 ASN 40 HD21 -0.01 -0.00 0.03 -0.04 7.03 7.01 1vovM1 ASN 40 HD22 -0.01 0.05 0.00 -0.04 7.74 7.74 1vovM1 PRO 41 HA -0.00 0.09 0.48 -0.51 4.44 4.50 1vovM1 PRO 41 HB2 -0.00 0.04 0.06 -0.04 2.28 2.33 1vovM1 PRO 41 HB3 -0.00 -0.00 0.13 -0.04 2.02 2.10 1vovM1 PRO 41 HG2 -0.00 0.07 0.09 -0.04 2.03 2.15 1vovM1 PRO 41 HG3 0.00 0.08 0.08 -0.04 2.03 2.15 1vovM1 PRO 41 HD2 -0.00 0.08 0.21 -0.04 3.68 3.92 1vovM1 PRO 41 HD3 -0.00 0.24 0.25 -0.04 3.65 4.09 1vovM1 ALA 42 H -0.01 0.15 -0.17 -0.55 8.40 7.83 1vovM1 ALA 42 HA -0.01 0.07 0.47 -0.75 4.34 4.12 1vovM1 ALA 42 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 1vovM1 THR 43 H -0.01 0.40 -0.27 -0.55 8.28 7.85 1vovM1 THR 43 HA -0.01 0.24 0.96 -0.75 4.39 4.83 1vovM1 THR 43 HB -0.01 0.02 0.12 -0.04 4.32 4.41 1vovM1 THR 43 HG23 -0.01 0.01 -0.14 -0.04 1.22 1.04 1vovM1 ARG 44 H -0.01 0.19 0.16 -0.55 8.46 8.25 1vovM1 ARG 44 HA -0.02 0.17 0.80 -0.75 4.34 4.54 1vovM1 ARG 44 HB2 -0.01 0.06 0.07 -0.04 1.90 1.98 1vovM1 ARG 44 HB3 -0.01 -0.09 -0.02 -0.04 1.80 1.64 1vovM1 ARG 44 HG2 -0.01 0.05 -0.01 -0.04 1.67 1.65 1vovM1 ARG 44 HG3 -0.01 -0.11 0.05 -0.04 1.67 1.56 1vovM1 ARG 44 HD2 -0.02 0.03 -0.13 -0.04 3.22 3.06 1vovM1 ARG 44 HD3 -0.01 0.04 -0.09 -0.04 3.22 3.11 1vovM1 VAL 45 H -0.02 0.35 0.19 -0.55 8.24 8.21 1vovM1 VAL 45 HA -0.00 0.16 0.55 -0.75 4.13 4.08 1vovM1 VAL 45 HB -0.01 -0.21 0.19 -0.04 2.12 2.06 1vovM1 VAL 45 HG13 0.00 0.08 -0.11 -0.04 0.97 0.91 1vovM1 VAL 45 HG23 -0.02 0.05 -0.23 -0.04 0.95 0.70 1vovM1 LYS 46 H -0.01 0.03 0.12 -0.55 8.42 8.00 1vovM1 LYS 46 HA 0.00 0.17 0.32 -0.75 4.32 4.05 1vovM1 LYS 46 HB2 -0.00 0.08 0.01 -0.04 1.87 1.91 1vovM1 LYS 46 HB3 -0.00 -0.03 0.14 -0.04 1.79 1.86 1vovM1 LYS 46 HG2 -0.00 0.01 -0.09 -0.04 1.46 1.34 1vovM1 LYS 46 HG3 -0.00 0.07 -0.02 -0.04 1.46 1.46 1vovM1 LYS 46 HD2 -0.01 -0.20 0.17 -0.04 1.69 1.62 1vovM1 LYS 46 HD3 -0.01 0.04 0.02 -0.04 1.68 1.69 1vovM1 LYS 46 HE2 -0.01 0.10 0.04 -0.04 2.99 3.08 1vovM1 LYS 46 HE3 -0.01 -0.04 0.14 -0.04 2.99 3.05 1vovM1 ASP 47 H -0.00 -0.07 -0.44 -0.55 8.40 7.34 1vovM1 ASP 47 HA -0.00 0.04 0.26 -0.75 4.63 4.17 1vovM1 ASP 47 HB2 -0.00 -0.05 0.02 -0.04 2.71 2.63 1vovM1 ASP 47 HB3 -0.00 0.03 -0.07 -0.04 2.70 2.62 1vovM1 LEU 48 H -0.00 0.32 -0.42 -0.55 8.37 7.72 1vovM1 LEU 48 HA 0.00 -0.11 0.44 -0.75 4.35 3.93 1vovM1 LEU 48 HB2 0.00 0.14 0.18 -0.04 1.64 1.92 1vovM1 LEU 48 HB3 0.00 -0.10 0.03 -0.04 1.64 1.53 1vovM1 LEU 48 HG -0.00 0.26 0.20 -0.04 1.64 2.06 1vovM1 LEU 48 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 1vovM1 LEU 48 HD23 -0.00 -0.05 0.01 -0.04 0.89 0.82 1vovM1 THR 49 H 0.00 0.12 0.37 -0.55 8.28 8.22 1vovM1 THR 49 HA 0.00 0.17 0.37 -0.75 4.39 4.18 1vovM1 THR 49 HB 0.00 -0.21 0.10 -0.04 4.32 4.17 1vovM1 THR 49 HG23 0.00 -0.04 0.15 -0.04 1.22 1.30 1vovM1 GLU 50 H 0.00 0.18 0.18 -0.55 8.60 8.41 1vovM1 GLU 50 HA 0.00 0.14 0.36 -0.75 4.29 4.03 1vovM1 GLU 50 HB2 0.00 0.07 0.14 -0.04 2.09 2.26 1vovM1 GLU 50 HB3 0.00 -0.04 0.10 -0.04 1.99 2.01 1vovM1 GLU 50 HG2 0.00 0.03 -0.01 -0.04 2.34 2.32 1vovM1 GLU 50 HG3 0.00 -0.02 -0.20 -0.04 2.34 2.08 1vovM1 ALA 51 H 0.00 0.04 -0.37 -0.55 8.40 7.52 1vovM1 ALA 51 HA 0.00 0.07 0.34 -0.75 4.34 4.00 1vovM1 ALA 51 HB3 0.00 0.00 0.05 -0.04 1.41 1.42 1vovM1 GLU 52 H 0.00 0.17 -0.19 -0.55 8.60 8.04 1vovM1 GLU 52 HA 0.01 0.05 0.42 -0.75 4.29 4.01 1vovM1 GLU 52 HB2 0.00 0.14 -0.04 -0.04 2.09 2.16 1vovM1 GLU 52 HB3 0.01 0.02 0.01 -0.04 1.99 1.98 1vovM1 GLU 52 HG2 0.00 0.02 0.04 -0.04 2.34 2.36 1vovM1 GLU 52 HG3 0.00 0.00 0.02 -0.04 2.34 2.32 1vovM1 VAL 53 H 0.01 0.40 -0.34 -0.55 8.24 7.76 1vovM1 VAL 53 HA 0.01 0.01 0.33 -0.75 4.13 3.73 1vovM1 VAL 53 HB 0.01 0.05 0.13 -0.04 2.12 2.26 1vovM1 VAL 53 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.85 1vovM1 VAL 53 HG23 0.01 0.08 -0.15 -0.04 0.95 0.84 1vovM1 VAL 54 H 0.01 0.61 -0.28 -0.55 8.24 8.03 1vovM1 VAL 54 HA 0.01 0.02 0.39 -0.75 4.13 3.80 1vovM1 VAL 54 HB 0.01 0.14 0.17 -0.04 2.12 2.41 1vovM1 VAL 54 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.81 1vovM1 VAL 54 HG23 0.00 0.07 0.02 -0.04 0.95 1.01 1vovM1 ARG 55 H 0.02 0.34 -0.08 -0.55 8.46 8.18 1vovM1 ARG 55 HA 0.04 -0.01 0.37 -0.75 4.34 3.99 1vovM1 ARG 55 HB2 0.03 0.16 0.11 -0.04 1.90 2.16 1vovM1 ARG 55 HB3 0.04 0.00 0.07 -0.04 1.80 1.87 1vovM1 ARG 55 HG2 0.01 -0.02 0.15 -0.04 1.67 1.77 1vovM1 ARG 55 HG3 0.01 0.00 0.10 -0.04 1.67 1.74 1vovM1 ARG 55 HD2 0.00 -0.05 0.07 -0.04 3.22 3.20 1vovM1 ARG 55 HD3 -0.01 -0.04 0.04 -0.04 3.22 3.17 1vovM1 LEU 56 H 0.03 0.32 -0.48 -0.55 8.37 7.69 1vovM1 LEU 56 HA 0.05 -0.09 0.57 -0.75 4.35 4.13 1vovM1 LEU 56 HB2 0.01 0.07 -0.07 -0.04 1.64 1.61 1vovM1 LEU 56 HB3 0.02 -0.05 0.02 -0.04 1.64 1.59 1vovM1 LEU 56 HG 0.02 0.06 0.18 -0.04 1.64 1.86 1vovM1 LEU 56 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 1vovM1 LEU 56 HD23 0.04 -0.06 -0.10 -0.04 0.89 0.72 1vovM1 ARG 57 H 0.01 0.83 0.17 -0.55 8.46 8.92 1vovM1 ARG 57 HA -0.01 0.00 0.38 -0.75 4.34 3.96 1vovM1 ARG 57 HB2 0.00 0.04 0.05 -0.04 1.90 1.95 1vovM1 ARG 57 HB3 0.01 -0.01 0.17 -0.04 1.80 1.92 1vovM1 ARG 57 HG2 -0.00 -0.03 -0.03 -0.04 1.67 1.57 1vovM1 ARG 57 HG3 -0.00 0.05 0.14 -0.04 1.67 1.81 1vovM1 ARG 57 HD2 0.00 -0.06 -0.02 -0.04 3.22 3.09 1vovM1 ARG 57 HD3 0.00 -0.03 0.01 -0.04 3.22 3.17 1vovM1 GLU 58 H 0.02 0.31 -0.63 -0.55 8.60 7.75 1vovM1 GLU 58 HA -0.01 0.19 0.92 -0.75 4.29 4.64 1vovM1 GLU 58 HB2 0.04 -0.06 0.08 -0.04 2.09 2.11 1vovM1 GLU 58 HB3 0.02 -0.03 -0.03 -0.04 1.99 1.91 1vovM1 GLU 58 HG2 0.00 0.02 -0.16 -0.04 2.34 2.17 1vovM1 GLU 58 HG3 0.01 0.08 -0.16 -0.04 2.34 2.23 1vovM1 TYR 59 H 0.12 0.34 0.16 -0.55 8.29 8.36 1vovM1 TYR 59 HA -0.05 0.03 0.43 -0.75 4.56 4.21 1vovM1 TYR 59 HB2 -0.03 -0.06 0.15 -0.04 3.06 3.08 1vovM1 TYR 59 HB3 -0.03 0.28 0.28 -0.04 2.98 3.47 1vovM1 TYR 59 HD2 -0.05 -0.03 -0.05 -0.04 7.15 6.98 1vovM1 TYR 59 HE2 -0.06 -0.05 -0.06 -0.04 6.85 6.64 1vovM1 VAL 60 H -0.05 0.20 0.15 -0.55 8.24 8.00 1vovM1 VAL 60 HA -0.64 0.02 0.33 -0.75 4.13 3.09 1vovM1 VAL 60 HB -0.06 0.17 0.19 -0.04 2.12 2.37 1vovM1 VAL 60 HG13 -0.09 -0.02 -0.17 -0.04 0.97 0.65 1vovM1 VAL 60 HG23 0.06 -0.00 -0.00 -0.04 0.95 0.96 1vovM1 GLU 61 H -0.10 0.73 -0.21 -0.55 8.60 8.48 1vovM1 GLU 61 HA -0.08 -0.09 0.31 -0.75 4.29 3.67 1vovM1 GLU 61 HB2 -0.05 0.24 -0.17 -0.04 2.09 2.07 1vovM1 GLU 61 HB3 -0.04 -0.10 0.08 -0.04 1.99 1.89 1vovM1 GLU 61 HG2 -0.04 -0.16 -0.07 -0.04 2.34 2.04 1vovM1 GLU 61 HG3 -0.03 0.02 0.05 -0.04 2.34 2.34 1vovM1 ASN 62 H -0.20 0.31 -0.99 -0.55 8.53 7.11 1vovM1 ASN 62 HA -0.12 0.01 0.55 -0.75 4.76 4.45 1vovM1 ASN 62 HB2 -0.10 0.26 0.18 -0.04 2.88 3.18 1vovM1 ASN 62 HB3 -0.21 0.12 0.28 -0.04 2.79 2.94 1vovM1 ASN 62 HD21 -0.06 -0.10 0.01 -0.04 7.03 6.85 1vovM1 ASN 62 HD22 -0.04 -0.01 0.04 -0.04 7.74 7.69 1vovM1 THR 63 H -0.14 0.52 -0.26 -0.55 8.28 7.86 1vovM1 THR 63 HA -0.37 0.09 0.76 -0.75 4.39 4.13 1vovM1 THR 63 HB -0.16 0.13 -0.03 -0.04 4.32 4.23 1vovM1 THR 63 HG23 -0.04 0.06 -0.06 -0.04 1.22 1.14 1vovM1 TRP 64 H -0.02 0.05 0.04 -0.55 7.97 7.48 1vovM1 TRP 64 HA -0.01 0.16 0.44 -0.75 4.62 4.44 1vovM1 TRP 64 HB2 -0.02 0.02 0.03 -0.04 3.23 3.22 1vovM1 TRP 64 HB3 -0.01 -0.26 0.20 -0.04 3.23 3.12 1vovM1 TRP 64 HD1 -0.01 0.02 -0.01 -0.04 7.22 7.18 1vovM1 TRP 64 HE1 -0.00 0.00 -0.02 -0.04 10.20 10.14 1vovM1 TRP 64 HE3 -0.01 -0.02 0.00 -0.04 7.59 7.52 1vovM1 TRP 64 HZ2 0.00 -0.00 0.00 -0.04 7.44 7.40 1vovM1 TRP 64 HZ3 -0.01 -0.02 0.00 -0.04 7.13 7.07 1vovM1 TRP 64 HH2 0.00 -0.01 0.01 -0.04 7.19 7.14 1vovM1 LYS 65 H 0.25 0.14 0.07 -0.55 8.42 8.33 1vovM1 LYS 65 HA 0.09 0.07 0.41 -0.75 4.32 4.13 1vovM1 LYS 65 HB2 0.06 0.04 0.09 -0.04 1.87 2.02 1vovM1 LYS 65 HB3 0.04 0.01 0.18 -0.04 1.79 1.98 1vovM1 LYS 65 HG2 0.02 0.02 -0.07 -0.04 1.46 1.39 1vovM1 LYS 65 HG3 0.04 -0.12 -0.22 -0.04 1.46 1.12 1vovM1 LYS 65 HD2 0.05 0.00 -0.19 -0.04 1.69 1.51 1vovM1 LYS 65 HD3 0.04 0.02 -0.07 -0.04 1.68 1.63 1vovM1 LYS 65 HE2 0.02 0.01 -0.16 -0.04 2.99 2.81 1vovM1 LYS 65 HE3 0.02 -0.05 -0.13 -0.04 2.99 2.79 1vovM1 LEU 66 H 0.07 0.29 0.23 -0.55 8.37 8.42 1vovM1 LEU 66 HA 0.06 0.15 0.62 -0.75 4.35 4.43 1vovM1 LEU 66 HB2 0.07 0.11 -0.22 -0.04 1.64 1.55 1vovM1 LEU 66 HB3 0.04 -0.01 -0.05 -0.04 1.64 1.57 1vovM1 LEU 66 HG 0.14 0.19 -0.57 -0.04 1.64 1.36 1vovM1 LEU 66 HD13 0.14 -0.01 -0.13 -0.04 0.93 0.89 1vovM1 LEU 66 HD23 0.04 0.00 0.06 -0.04 0.89 0.95 1vovM1 GLU 67 H 0.05 0.26 0.08 -0.55 8.60 8.44 1vovM1 GLU 67 HA 0.23 0.13 0.33 -0.75 4.29 4.21 1vovM1 GLU 67 HB2 0.04 0.02 -0.06 -0.04 2.09 2.06 1vovM1 GLU 67 HB3 0.08 -0.13 0.09 -0.04 1.99 1.98 1vovM1 GLU 67 HG2 0.43 0.09 -0.22 -0.04 2.34 2.60 1vovM1 GLU 67 HG3 0.13 -0.11 -0.07 -0.04 2.34 2.25 1vovM1 GLY 68 H 0.06 0.18 0.31 -0.55 8.43 8.44 1vovM1 GLY 68 HA2 0.04 0.11 0.53 -0.51 4.01 4.19 1vovM1 GLY 68 HA3 0.03 0.02 0.38 -0.51 4.01 3.94 1vovM1 GLU 69 H 0.04 0.63 0.11 -0.55 8.60 8.84 1vovM1 GLU 69 HA 0.02 0.24 0.83 -0.75 4.29 4.63 1vovM1 GLU 69 HB2 0.03 0.07 0.06 -0.04 2.09 2.21 1vovM1 GLU 69 HB3 0.04 -0.04 0.17 -0.04 1.99 2.13 1vovM1 GLU 69 HG2 0.04 -0.09 -0.19 -0.04 2.34 2.06 1vovM1 GLU 69 HG3 0.03 0.03 0.04 -0.04 2.34 2.40 1vovM1 LEU 70 H 0.05 0.19 -0.50 -0.55 8.37 7.56 1vovM1 LEU 70 HA 0.04 0.10 0.19 -0.75 4.35 3.92 1vovM1 LEU 70 HB2 0.06 -0.24 -0.34 -0.04 1.64 1.08 1vovM1 LEU 70 HB3 0.07 0.09 -0.21 -0.04 1.64 1.54 1vovM1 LEU 70 HG 0.04 0.09 -0.31 -0.04 1.64 1.42 1vovM1 LEU 70 HD13 0.04 -0.01 0.04 -0.04 0.93 0.96 1vovM1 LEU 70 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.78 1vovM1 ARG 71 H 0.03 0.15 -1.34 -0.55 8.46 6.74 1vovM1 ARG 71 HA 0.02 0.03 0.37 -0.75 4.34 4.00 1vovM1 ARG 71 HB2 0.01 0.08 -0.06 -0.04 1.90 1.89 1vovM1 ARG 71 HB3 0.00 -0.03 0.12 -0.04 1.80 1.85 1vovM1 ARG 71 HG2 0.02 0.05 -0.05 -0.04 1.67 1.65 1vovM1 ARG 71 HG3 0.03 0.02 -0.39 -0.04 1.67 1.28 1vovM1 ARG 71 HD2 -0.00 0.01 0.04 -0.04 3.22 3.23 1vovM1 ARG 71 HD3 -0.02 -0.06 0.02 -0.04 3.22 3.12 1vovM1 ALA 72 H 0.02 0.07 -1.18 -0.55 8.40 6.77 1vovM1 ALA 72 HA 0.01 0.19 0.80 -0.75 4.34 4.58 1vovM1 ALA 72 HB3 0.01 0.03 0.04 -0.04 1.41 1.44 1vovM1 GLU 73 H 0.01 0.25 0.04 -0.55 8.60 8.36 1vovM1 GLU 73 HA -0.00 0.05 0.61 -0.75 4.29 4.19 1vovM1 GLU 73 HB2 0.00 0.10 -0.24 -0.04 2.09 1.91 1vovM1 GLU 73 HB3 0.01 0.08 -0.04 -0.04 1.99 1.99 1vovM1 GLU 73 HG2 -0.01 -0.19 0.09 -0.04 2.34 2.19 1vovM1 GLU 73 HG3 -0.01 0.05 -0.01 -0.04 2.34 2.34 1vovM1 VAL 74 H 0.01 0.06 0.12 -0.55 8.24 7.88 1vovM1 VAL 74 HA 0.02 0.12 0.37 -0.75 4.13 3.88 1vovM1 VAL 74 HB 0.00 -0.03 0.04 -0.04 2.12 2.09 1vovM1 VAL 74 HG13 0.01 0.02 -0.06 -0.04 0.97 0.90 1vovM1 VAL 74 HG23 0.02 0.00 0.06 -0.04 0.95 0.99 1vovM1 ALA 75 H -0.01 -0.02 -0.30 -0.55 8.40 7.52 1vovM1 ALA 75 HA -0.02 0.28 0.76 -0.75 4.34 4.61 1vovM1 ALA 75 HB3 -0.01 0.03 -0.03 -0.04 1.41 1.35 1vovM1 ALA 76 H -0.01 -0.07 -0.22 -0.55 8.40 7.56 1vovM1 ALA 76 HA -0.01 0.04 0.43 -0.75 4.34 4.04 1vovM1 ALA 76 HB3 -0.01 0.03 0.14 -0.04 1.41 1.52 1vovM1 ASN 77 H -0.01 0.70 -0.31 -0.55 8.53 8.36 1vovM1 ASN 77 HA -0.02 0.01 0.33 -0.75 4.76 4.32 1vovM1 ASN 77 HB2 -0.02 0.13 -0.03 -0.04 2.88 2.92 1vovM1 ASN 77 HB3 -0.02 -0.00 -0.02 -0.04 2.79 2.70 1vovM1 ASN 77 HD21 0.00 -0.10 -0.09 -0.04 7.03 6.79 1vovM1 ASN 77 HD22 0.00 0.10 -0.11 -0.04 7.74 7.69 1vovM1 ILE 78 H -0.03 0.33 -0.76 -0.55 8.25 7.24 1vovM1 ILE 78 HA -0.06 0.20 0.77 -0.75 4.18 4.33 1vovM1 ILE 78 HB -0.08 0.03 -0.07 -0.04 1.89 1.74 1vovM1 ILE 78 HG12 -0.09 0.07 -0.25 -0.04 1.49 1.19 1vovM1 ILE 78 HG13 -0.05 -0.15 -0.43 -0.04 1.21 0.54 1vovM1 ILE 78 HG23 -0.21 -0.01 -0.06 -0.04 0.93 0.61 1vovM1 ILE 78 HD13 -0.08 0.01 -0.04 -0.04 0.88 0.72 1vovM1 LYS 79 H -0.03 0.14 0.11 -0.55 8.42 8.09 1vovM1 LYS 79 HA -0.02 0.02 0.38 -0.75 4.32 3.94 1vovM1 LYS 79 HB2 -0.01 -0.06 -0.03 -0.04 1.87 1.73 1vovM1 LYS 79 HB3 -0.01 0.09 0.21 -0.04 1.79 2.04 1vovM1 LYS 79 HG2 -0.01 0.03 -0.19 -0.04 1.46 1.24 1vovM1 LYS 79 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 1vovM1 LYS 79 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 1vovM1 LYS 79 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.65 1vovM1 LYS 79 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.91 1vovM1 LYS 79 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.92 1vovM1 ARG 80 H -0.02 0.24 -0.37 -0.55 8.46 7.76 1vovM1 ARG 80 HA -0.00 0.10 0.61 -0.75 4.34 4.29 1vovM1 ARG 80 HB2 -0.00 -0.01 0.14 -0.04 1.90 1.98 1vovM1 ARG 80 HB3 -0.01 -0.04 0.03 -0.04 1.80 1.74 1vovM1 ARG 80 HG2 -0.01 0.09 -0.33 -0.04 1.67 1.38 1vovM1 ARG 80 HG3 -0.01 -0.05 -0.04 -0.04 1.67 1.53 1vovM1 ARG 80 HD2 -0.01 -0.08 -0.02 -0.04 3.22 3.06 1vovM1 ARG 80 HD3 -0.02 0.01 -0.08 -0.04 3.22 3.10 1vovM1 LEU 81 H -0.02 0.61 -0.53 -0.55 8.37 7.89 1vovM1 LEU 81 HA 0.04 0.26 0.59 -0.75 4.35 4.49 1vovM1 LEU 81 HB2 0.08 -0.02 0.19 -0.04 1.64 1.85 1vovM1 LEU 81 HB3 0.02 0.01 -0.14 -0.04 1.64 1.49 1vovM1 LEU 81 HG -0.08 0.09 0.03 -0.04 1.64 1.63 1vovM1 LEU 81 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.86 1vovM1 LEU 81 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 1vovM1 MET 82 H 0.01 0.02 -0.00 -0.55 8.47 7.95 1vovM1 MET 82 HA 0.04 0.22 0.87 -0.75 4.52 4.89 1vovM1 MET 82 HB2 -0.05 0.19 -0.09 -0.04 2.15 2.15 1vovM1 MET 82 HB3 -0.01 -0.17 0.14 -0.04 2.03 1.94 1vovM1 MET 82 HG2 -0.06 0.06 -0.01 -0.04 2.63 2.59 1vovM1 MET 82 HG3 -0.04 -0.06 -0.07 -0.04 2.56 2.36 1vovM1 MET 82 HE3 -0.00 -0.02 -0.07 -0.04 2.10 1.96 1vovM1 ASP 83 H 0.01 0.17 0.11 -0.55 8.40 8.13 1vovM1 ASP 83 HA 0.01 0.11 0.27 -0.75 4.63 4.27 1vovM1 ASP 83 HB2 0.00 0.04 0.12 -0.04 2.71 2.84 1vovM1 ASP 83 HB3 0.01 -0.00 0.09 -0.04 2.70 2.75 1vovM1 ILE 84 HA 0.02 -0.04 0.24 -0.75 4.18 3.64 1vovM1 ILE 84 HB 0.02 -0.08 0.10 -0.04 1.89 1.88 1vovM1 ILE 84 HG12 0.03 0.14 0.09 -0.04 1.49 1.72 1vovM1 ILE 84 HG13 0.03 -0.53 -0.23 -0.04 1.21 0.44 1vovM1 ILE 84 HG23 0.01 0.06 0.10 -0.04 0.93 1.06 1vovM1 ILE 84 HD13 0.02 0.00 0.00 -0.04 0.88 0.87 1vovM1 GLY 85 H 0.01 0.08 0.08 -0.55 8.43 8.05 1vovM1 GLY 85 HA2 0.00 0.14 0.32 -0.51 4.01 3.97 1vovM1 GLY 85 HA3 0.01 -0.05 0.34 -0.51 4.01 3.80 1vovM1 CYS 86 H 0.02 0.15 -1.08 -0.55 8.50 7.05 1vovM1 CYS 86 HA 0.05 -0.07 0.33 -0.75 4.58 4.14 1vovM1 CYS 86 HB2 0.04 0.03 0.06 -0.04 2.97 3.06 1vovM1 CYS 86 HB3 0.05 0.21 0.07 -0.04 2.97 3.26 1vovM1 TYR 87 H 0.16 0.08 0.20 -0.55 8.29 8.18 1vovM1 TYR 87 HA -0.03 0.13 0.45 -0.75 4.56 4.36 1vovM1 TYR 87 HB2 -0.01 0.02 0.15 -0.04 3.06 3.18 1vovM1 TYR 87 HB3 -0.01 -0.08 0.20 -0.04 2.98 3.05 1vovM1 TYR 87 HD2 -0.01 -0.01 0.01 -0.04 7.15 7.10 1vovM1 TYR 87 HE2 -0.01 0.00 -0.02 -0.04 6.85 6.79 1vovM1 ARG 88 H -0.01 -0.00 -0.13 -0.55 8.46 7.76 1vovM1 ARG 88 HA -0.51 0.09 0.39 -0.75 4.34 3.55 1vovM1 ARG 88 HB2 0.02 -0.03 0.01 -0.04 1.90 1.86 1vovM1 ARG 88 HB3 -0.01 0.10 0.08 -0.04 1.80 1.93 1vovM1 ARG 88 HG2 -0.03 0.08 0.07 -0.04 1.67 1.75 1vovM1 ARG 88 HG3 0.13 -0.14 0.06 -0.04 1.67 1.68 1vovM1 ARG 88 HD2 0.07 -0.05 0.03 -0.04 3.22 3.23 1vovM1 ARG 88 HD3 0.04 0.06 0.03 -0.04 3.22 3.31 1vovM1 GLY 89 H -0.10 0.06 -0.74 -0.55 8.43 7.10 1vovM1 GLY 89 HA2 -0.07 0.08 0.19 -0.51 4.01 3.70 1vovM1 GLY 89 HA3 -0.20 0.19 0.15 -0.51 4.01 3.64 1vovM1 LEU 90 HA -0.06 -0.03 0.37 -0.75 4.35 3.88 1vovM1 LEU 90 HB2 -0.11 0.00 0.07 -0.04 1.64 1.56 1vovM1 LEU 90 HB3 -0.06 -0.01 -0.07 -0.04 1.64 1.46 1vovM1 LEU 90 HG -0.06 0.04 0.09 -0.04 1.64 1.67 1vovM1 LEU 90 HD13 -0.03 -0.00 0.01 -0.04 0.93 0.88 1vovM1 LEU 90 HD23 -0.03 -0.01 0.04 -0.04 0.89 0.86 1vovM1 ARG 91 H -0.22 0.25 -0.47 -0.55 8.46 7.47 1vovM1 ARG 91 HA -0.02 -0.06 0.35 -0.75 4.34 3.85 1vovM1 ARG 91 HB2 -0.06 0.08 -0.12 -0.04 1.90 1.77 1vovM1 ARG 91 HB3 -0.02 0.18 -0.28 -0.04 1.80 1.64 1vovM1 ARG 91 HG2 -0.16 -0.03 -0.04 -0.04 1.67 1.39 1vovM1 ARG 91 HG3 -0.12 0.00 0.04 -0.04 1.67 1.55 1vovM1 ARG 91 HD2 -0.04 0.04 -0.14 -0.04 3.22 3.04 1vovM1 ARG 91 HD3 -0.05 -0.11 -0.23 -0.04 3.22 2.79 1vovM1 HIS 92 H -0.06 0.11 -0.68 -0.55 8.41 7.24 1vovM1 HIS 92 HA -0.03 0.15 0.88 -0.75 4.63 4.88 1vovM1 HIS 92 HB2 -0.02 -0.05 0.25 -0.04 3.26 3.40 1vovM1 HIS 92 HB3 -0.02 -0.10 0.11 -0.04 3.20 3.15 1vovM1 HIS 92 HD2 -0.04 -0.00 -0.56 -0.04 6.97 6.32 1vovM1 HIS 92 HE1 -0.05 -0.22 -0.27 -0.04 7.75 7.17 1vovM1 ARG 93 H 0.06 0.20 0.15 -0.55 8.46 8.31 1vovM1 ARG 93 HA 0.03 0.04 0.40 -0.75 4.34 4.06 1vovM1 ARG 93 HB2 0.00 0.06 0.14 -0.04 1.90 2.07 1vovM1 ARG 93 HB3 0.01 -0.05 0.09 -0.04 1.80 1.81 1vovM1 ARG 93 HG2 0.02 0.06 0.11 -0.04 1.67 1.83 1vovM1 ARG 93 HG3 0.00 -0.03 0.06 -0.04 1.67 1.66 1vovM1 ARG 93 HD2 0.02 -0.04 0.05 -0.04 3.22 3.22 1vovM1 ARG 93 HD3 0.03 0.18 0.04 -0.04 3.22 3.42 1vovM1 ARG 94 H 0.02 0.26 -0.44 -0.55 8.46 7.74 1vovM1 ARG 94 HA 0.01 0.17 0.76 -0.75 4.34 4.53 1vovM1 ARG 94 HB2 -0.00 0.11 0.01 -0.04 1.90 1.98 1vovM1 ARG 94 HB3 0.00 -0.05 0.02 -0.04 1.80 1.72 1vovM1 ARG 94 HG2 -0.00 -0.02 -0.17 -0.04 1.67 1.44 1vovM1 ARG 94 HG3 -0.01 -0.05 -0.05 -0.04 1.67 1.52 1vovM1 ARG 94 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.14 1vovM1 ARG 94 HD3 0.00 0.11 -0.05 -0.04 3.22 3.24 1vovM1 GLY 95 H 0.05 0.17 -0.64 -0.55 8.43 7.47 1vovM1 GLY 95 HA2 0.04 0.10 0.33 -0.51 4.01 3.96 1vovM1 GLY 95 HA3 0.01 -0.05 0.28 -0.51 4.01 3.75 1vovM1 LEU 96 H 0.02 -0.05 -0.33 -0.55 8.37 7.47 1vovM1 LEU 96 HA 0.01 0.08 0.74 -0.75 4.35 4.42 1vovM1 LEU 96 HB2 -0.01 -0.01 -0.07 -0.04 1.64 1.51 1vovM1 LEU 96 HB3 -0.00 -0.02 0.10 -0.04 1.64 1.67 1vovM1 LEU 96 HG 0.00 -0.07 -0.33 -0.04 1.64 1.20 1vovM1 LEU 96 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1vovM1 LEU 96 HD23 0.00 0.01 -0.14 -0.04 0.89 0.72 1vovM1 PRO 97 HA 0.00 -0.00 0.41 -0.51 4.44 4.34 1vovM1 PRO 97 HB2 -0.00 0.00 -0.01 -0.04 2.28 2.22 1vovM1 PRO 97 HB3 0.00 -0.02 0.15 -0.04 2.02 2.12 1vovM1 PRO 97 HG2 -0.00 0.03 0.09 -0.04 2.03 2.11 1vovM1 PRO 97 HG3 0.00 0.08 0.19 -0.04 2.03 2.25 1vovM1 PRO 97 HD2 -0.00 0.06 0.26 -0.04 3.68 3.96 1vovM1 PRO 97 HD3 0.00 0.02 0.30 -0.04 3.65 3.93 1vovM1 VAL 98 H -0.00 0.11 0.10 -0.55 8.24 7.90 1vovM1 VAL 98 HA -0.09 0.17 0.98 -0.75 4.13 4.43 1vovM1 VAL 98 HB 0.02 -0.10 0.31 -0.04 2.12 2.31 1vovM1 VAL 98 HG13 -0.15 0.12 0.22 -0.04 0.97 1.12 1vovM1 VAL 98 HG23 0.12 0.04 -0.01 -0.04 0.95 1.05 1vovM1 ARG 99 H -0.03 0.19 -0.33 -0.55 8.46 7.74 1vovM1 ARG 99 HA 0.01 0.00 0.46 -0.75 4.34 4.06 1vovM1 ARG 99 HB2 0.00 -0.06 -0.44 -0.04 1.90 1.35 1vovM1 ARG 99 HB3 0.02 0.01 0.12 -0.04 1.80 1.92 1vovM1 ARG 99 HG2 0.06 -0.06 0.06 -0.04 1.67 1.69 1vovM1 ARG 99 HG3 0.02 0.17 0.28 -0.04 1.67 2.10 1vovM1 ARG 99 HD2 0.01 0.02 -0.01 -0.04 3.22 3.21 1vovM1 ARG 99 HD3 0.02 -0.04 0.01 -0.04 3.22 3.17 1vovM1 GLY 100 H 0.15 0.11 0.04 -0.55 8.43 8.19 1vovM1 GLY 100 HA2 0.11 -0.01 0.41 -0.51 4.01 4.01 1vovM1 GLY 100 HA3 0.09 0.00 0.33 -0.51 4.01 3.93 1vovM1 GLN 101 H 0.04 0.30 0.17 -0.55 8.47 8.43 1vovM1 GLN 101 HA 0.02 0.01 0.41 -0.75 4.36 4.05 1vovM1 GLN 101 HB2 0.02 0.07 -0.45 -0.04 2.15 1.75 1vovM1 GLN 101 HB3 0.01 0.17 0.04 -0.04 2.02 2.20 1vovM1 GLN 101 HG2 0.01 0.00 0.16 -0.04 2.40 2.53 1vovM1 GLN 101 HG3 0.01 -0.12 0.25 -0.04 2.39 2.48 1vovM1 GLN 101 HE21 0.02 -0.10 0.13 -0.04 6.97 6.98 1vovM1 GLN 101 HE22 0.01 -0.06 0.12 -0.04 7.69 7.72 1vovM1 ARG 102 H 0.01 0.17 0.15 -0.55 8.46 8.24 1vovM1 ARG 102 HA 0.01 0.13 0.75 -0.75 4.34 4.47 1vovM1 ARG 102 HB2 0.01 -0.18 0.13 -0.04 1.90 1.81 1vovM1 ARG 102 HB3 0.01 -0.01 0.11 -0.04 1.80 1.86 1vovM1 ARG 102 HG2 0.01 -0.06 0.09 -0.04 1.67 1.67 1vovM1 ARG 102 HG3 0.01 0.24 0.05 -0.04 1.67 1.93 1vovM1 ARG 102 HD2 0.01 -0.08 -0.17 -0.04 3.22 2.94 1vovM1 ARG 102 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.14 1vovM1 THR 103 H 0.00 -0.14 0.21 -0.55 8.28 7.80 1vovM1 THR 103 HA 0.00 0.28 0.83 -0.75 4.39 4.75 1vovM1 THR 103 HB -0.00 0.05 -0.00 -0.04 4.32 4.32 1vovM1 THR 103 HG23 -0.00 0.02 -0.21 -0.04 1.22 0.99 1vovM1 ARG 104 H 0.00 -0.10 0.17 -0.55 8.46 7.98 1vovM1 ARG 104 HA 0.00 0.10 0.41 -0.75 4.34 4.09 1vovM1 ARG 104 HB2 0.00 -0.01 0.14 -0.04 1.90 1.99 1vovM1 ARG 104 HB3 0.00 -0.07 0.11 -0.04 1.80 1.80 1vovM1 ARG 104 HG2 0.00 0.02 -0.18 -0.04 1.67 1.47 1vovM1 ARG 104 HG3 0.00 0.02 0.04 -0.04 1.67 1.69 1vovM1 ARG 104 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.13 1vovM1 ARG 104 HD3 0.00 0.03 -0.03 -0.04 3.22 3.19 1vovM1 THR 105 H 0.00 0.09 -0.16 -0.55 8.28 7.66 1vovM1 THR 105 HA 0.00 0.23 0.52 -0.75 4.39 4.39 1vovM1 THR 105 HB 0.00 -0.11 0.12 -0.04 4.32 4.30 1vovM1 THR 105 HG23 0.00 0.02 -0.21 -0.04 1.22 0.98 1vovM1 ASN 106 H 0.00 0.18 0.10 -0.55 8.53 8.27 1vovM1 ASN 106 HA 0.00 0.03 0.34 -0.75 4.76 4.38 1vovM1 ASN 106 HB2 0.01 0.08 -0.20 -0.04 2.88 2.73 1vovM1 ASN 106 HB3 0.01 0.04 0.26 -0.04 2.79 3.05 1vovM1 ASN 106 HD21 0.00 0.05 -0.02 -0.04 7.03 7.03 1vovM1 ASN 106 HD22 0.00 -0.18 -0.09 -0.04 7.74 7.44 1vovM1 ALA 107 H 0.00 -0.20 -0.19 -0.55 8.40 7.47 1vovM1 ALA 107 HA 0.00 0.05 0.41 -0.75 4.34 4.05 1vovM1 ALA 107 HB3 0.00 0.05 -0.01 -0.04 1.41 1.41 1vovM1 ARG 108 H 0.00 -0.19 0.07 -0.55 8.46 7.78 1vovM1 ARG 108 HA 0.00 0.38 0.32 -0.75 4.34 4.29 1vovM1 ARG 108 HB2 0.00 -0.06 0.02 -0.04 1.90 1.82 1vovM1 ARG 108 HB3 0.00 0.23 0.13 -0.04 1.80 2.12 1vovM1 ARG 108 HG2 0.00 -0.39 0.11 -0.04 1.67 1.35 1vovM1 ARG 108 HG3 0.00 0.01 0.06 -0.04 1.67 1.70 1vovM1 ARG 108 HD2 0.00 0.06 -0.12 -0.04 3.22 3.11 1vovM1 ARG 108 HD3 0.00 -0.05 0.08 -0.04 3.22 3.22 1vovM1 THR 109 H 0.00 -0.15 -1.02 -0.55 8.28 6.57 1vovM1 THR 109 HA 0.00 0.04 0.34 -0.75 4.39 4.02 1vovM1 THR 109 HB 0.00 -0.05 0.02 -0.04 4.32 4.25 1vovM1 THR 109 HG23 0.00 -0.06 0.00 -0.04 1.22 1.12 1vovM1 ARG 110 H 0.00 0.08 0.00 -0.55 8.46 7.99 1vovM1 ARG 110 HA 0.00 0.10 0.64 -0.75 4.34 4.33 1vovM1 ARG 110 HB2 0.00 -0.17 0.30 -0.04 1.90 1.99 1vovM1 ARG 110 HB3 0.00 0.27 0.14 -0.04 1.80 2.18 1vovM1 ARG 110 HG2 0.01 0.19 -0.06 -0.04 1.67 1.77 1vovM1 ARG 110 HG3 0.00 -0.04 -0.07 -0.04 1.67 1.53 1vovM1 ARG 110 HD2 0.00 -0.15 0.04 -0.04 3.22 3.07 1vovM1 ARG 110 HD3 0.00 0.02 0.11 -0.04 3.22 3.32 1vovM1 LYS 111 H 0.00 0.05 0.10 -0.55 8.42 8.02 1vovM1 LYS 111 HA 0.00 -0.04 0.37 -0.75 4.32 3.90 1vovM1 LYS 111 HB2 0.00 -0.05 0.12 -0.04 1.87 1.90 1vovM1 LYS 111 HB3 0.00 0.04 0.11 -0.04 1.79 1.90 1vovM1 LYS 111 HG2 0.00 0.01 -0.26 -0.04 1.46 1.17 1vovM1 LYS 111 HG3 0.00 -0.05 -0.03 -0.04 1.46 1.34 1vovM1 LYS 111 HD2 -0.00 -0.09 -0.04 -0.04 1.69 1.52 1vovM1 LYS 111 HD3 0.00 0.16 -0.04 -0.04 1.68 1.76 1vovM1 LYS 111 HE2 0.00 -0.03 -0.08 -0.04 2.99 2.84 1vovM1 LYS 111 HE3 -0.00 -0.07 -0.07 -0.04 2.99 2.81 1vovM1 GLY 112 H 0.00 0.03 0.16 -0.55 8.43 8.08 1vovM1 GLY 112 HA2 0.00 -0.08 0.39 -0.51 4.01 3.81 1vovM1 GLY 112 HA3 0.00 0.01 0.37 -0.51 4.01 3.88 1vovM1 PRO 113 HA 0.00 0.31 0.49 -0.51 4.44 4.73 1vovM1 PRO 113 HB2 -0.00 -0.38 0.27 -0.04 2.28 2.13 1vovM1 PRO 113 HB3 -0.00 0.06 0.12 -0.04 2.02 2.16 1vovM1 PRO 113 HG2 -0.00 -0.03 0.12 -0.04 2.03 2.08 1vovM1 PRO 113 HG3 -0.00 0.15 0.08 -0.04 2.03 2.22 1vovM1 PRO 113 HD2 -0.00 -0.01 0.21 -0.04 3.68 3.84 1vovM1 PRO 113 HD3 -0.00 0.08 0.22 -0.04 3.65 3.90 1vovM1 ARG 114 H 0.00 -0.35 0.21 -0.55 8.46 7.77 1vovM1 ARG 114 HA 0.00 0.19 0.43 -0.75 4.34 4.20 1vovM1 ARG 114 HB2 0.00 0.16 -0.23 -0.04 1.90 1.79 1vovM1 ARG 114 HB3 0.00 -0.08 -0.09 -0.04 1.80 1.60 1vovM1 ARG 114 HG2 0.00 -0.07 0.09 -0.04 1.67 1.65 1vovM1 ARG 114 HG3 0.00 0.05 0.09 -0.04 1.67 1.77 1vovM1 ARG 114 HD2 0.00 0.04 -0.02 -0.04 3.22 3.19 1vovM1 ARG 114 HD3 0.00 -0.04 -0.04 -0.04 3.22 3.10 1vovM1 LYS 115 H 0.00 -0.22 0.17 -0.55 8.42 7.82 1vovM1 LYS 115 HA 0.00 0.00 0.42 -0.75 4.32 3.99 1vovM1 LYS 115 HB2 -0.00 0.02 0.08 -0.04 1.87 1.93 1vovM1 LYS 115 HB3 -0.00 0.06 0.02 -0.04 1.79 1.83 1vovM1 LYS 115 HG2 -0.00 0.03 0.07 -0.04 1.46 1.52 1vovM1 LYS 115 HG3 -0.00 -0.16 0.17 -0.04 1.46 1.43 1vovM1 LYS 115 HD2 -0.00 0.02 0.06 -0.04 1.69 1.73 1vovM1 LYS 115 HD3 -0.00 0.02 0.05 -0.04 1.68 1.71 1vovM1 LYS 115 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 1vovM1 LYS 115 HE3 -0.00 0.01 0.01 -0.04 2.99 2.98 1vovM1 THR 116 H 0.00 0.06 0.19 -0.55 8.28 7.98 1vovM1 THR 116 HA 0.00 0.05 0.40 -0.75 4.39 4.09 1vovM1 THR 116 HB 0.00 -0.05 0.15 -0.04 4.32 4.38 1vovM1 THR 116 HG23 0.00 0.03 -0.06 -0.04 1.22 1.15 1vovM1 VAL 117 H 0.00 0.12 0.20 -0.55 8.24 8.01 1vovM1 VAL 117 HA 0.00 0.06 0.49 -0.75 4.13 3.93 1vovM1 VAL 117 HB 0.00 -0.03 -0.02 -0.04 2.12 2.03 1vovM1 VAL 117 HG13 0.00 0.02 -0.07 -0.04 0.97 0.88 1vovM1 VAL 117 HG23 0.00 0.04 0.02 -0.04 0.95 0.96 1vovM1 ALA 118 H 0.00 0.11 0.10 -0.55 8.40 8.07 1vovM1 ALA 118 HA 0.00 0.04 0.42 -0.75 4.34 4.04 1vovM1 ALA 118 HB3 0.00 0.00 0.10 -0.04 1.41 1.47 1vovM1 GLY 119 H 0.00 0.13 0.23 -0.55 8.43 8.25 1vovM1 GLY 119 HA2 0.00 -0.03 0.32 -0.51 4.01 3.79 1vovM1 GLY 119 HA3 0.00 0.02 0.33 -0.51 4.01 3.86 1vovM1 LYS 120 H 0.00 0.06 0.14 -0.55 8.42 8.07 1vovM1 LYS 120 HA 0.00 0.00 0.33 -0.75 4.32 3.90 1vovM1 LYS 120 HB2 0.00 0.01 0.12 -0.04 1.87 1.96 1vovM1 LYS 120 HB3 0.00 0.05 -0.11 -0.04 1.79 1.70 1vovM1 LYS 120 HG2 0.00 0.12 -0.09 -0.04 1.46 1.45 1vovM1 LYS 120 HG3 0.00 -0.19 -0.04 -0.04 1.46 1.19 1vovM1 LYS 120 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 1vovM1 LYS 120 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1vovM1 LYS 120 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 1vovM1 LYS 120 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1vovM1 LYS 121 H 0.00 0.00 0.10 -0.55 8.42 7.97 1vovM1 LYS 121 HA 0.00 0.25 0.94 -0.75 4.32 4.77 1vovM1 LYS 121 HB2 0.00 0.09 -0.01 -0.04 1.87 1.92 1vovM1 LYS 121 HB3 0.00 -0.08 0.12 -0.04 1.79 1.79 1vovM1 LYS 121 HG2 0.00 -0.03 -0.18 -0.04 1.46 1.21 1vovM1 LYS 121 HG3 0.00 0.02 0.02 -0.04 1.46 1.47 1vovM1 LYS 121 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 1vovM1 LYS 121 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 1vovM1 LYS 121 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1vovM1 LYS 121 HE3 0.00 0.05 -0.03 -0.04 2.99 2.97 1vovM1 LYS 122 H 0.00 0.10 0.05 -0.55 8.42 8.01 1vovM1 LYS 122 HA 0.00 0.19 0.91 -0.75 4.32 4.67 1vovM1 LYS 122 HB2 0.00 0.01 -0.02 -0.04 1.87 1.83 1vovM1 LYS 122 HB3 0.00 -0.00 0.20 -0.04 1.79 1.95 1vovM1 LYS 122 HG2 0.00 0.01 -0.06 -0.04 1.46 1.37 1vovM1 LYS 122 HG3 0.00 0.01 0.00 -0.04 1.46 1.43 1vovM1 LYS 122 HD2 0.00 0.00 0.01 -0.04 1.69 1.66 1vovM1 LYS 122 HD3 0.00 -0.00 0.04 -0.04 1.68 1.67 1vovM1 LYS 122 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1vovM1 LYS 122 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1vovM1 ALA 123 H 0.00 0.20 -0.37 -0.55 8.40 7.68 1vovM1 ALA 123 HA 0.00 0.06 0.35 -0.75 4.34 3.99 1vovM1 ALA 123 HB3 0.00 0.06 0.03 -0.04 1.41 1.46 1vovM1 PRO 124 HA 0.00 -0.05 0.38 -0.51 4.44 4.26 1vovM1 PRO 124 HB2 0.00 0.08 0.05 -0.04 2.28 2.37 1vovM1 PRO 124 HB3 0.00 -0.04 0.07 -0.04 2.02 2.01 1vovM1 PRO 124 HG2 0.00 0.07 0.05 -0.04 2.03 2.11 1vovM1 PRO 124 HG3 0.00 0.05 0.10 -0.04 2.03 2.13 1vovM1 PRO 124 HD2 0.00 0.15 0.09 -0.04 3.68 3.88 1vovM1 PRO 124 HD3 0.00 0.13 0.12 -0.04 3.65 3.86 1vovM1 ARG 125 H 0.00 0.12 0.02 -0.55 8.46 8.06 1vovM1 ARG 125 HA 0.00 0.24 0.76 -0.75 4.34 4.59 1vovM1 ARG 125 HB2 0.00 0.00 0.19 -0.04 1.90 2.05 1vovM1 ARG 125 HB3 0.00 0.09 0.00 -0.04 1.80 1.85 1vovM1 ARG 125 HG2 0.00 0.10 -0.04 -0.04 1.67 1.70 1vovM1 ARG 125 HG3 0.00 -0.13 -0.00 -0.04 1.67 1.50 1vovM1 ARG 125 HD2 0.00 -0.05 -0.08 -0.04 3.22 3.06 1vovM1 ARG 125 HD3 0.00 0.01 0.03 -0.04 3.22 3.22 1vovM1 LYS 126 H 0.00 -0.00 -0.56 -0.55 8.42 7.31 1vovM1 LYS 126 HA 0.00 0.20 0.37 -0.75 4.32 4.14 1vovM1 LYS 126 HB2 0.00 -0.06 -0.09 -0.04 1.87 1.67 1vovM1 LYS 126 HB3 0.00 0.02 0.03 -0.04 1.79 1.79 1vovM1 LYS 126 HG2 0.00 0.04 0.06 -0.04 1.46 1.52 1vovM1 LYS 126 HG3 0.00 0.10 -0.44 -0.04 1.46 1.08 1vovM1 LYS 126 HD2 0.00 -0.05 -0.07 -0.04 1.69 1.53 1vovM1 LYS 126 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1vovM1 LYS 126 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1vovM1 LYS 126 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93