============================================================================= 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. TYR 15 0.840 16.153 57.058 40.101 -99.200 -91.000 TRP 16 1.040 19.449 54.497 42.309 -99.200 -91.000 TRP6 16 1.020 20.438 55.047 40.233 -99.200 -91.000 TYR 23 0.840 21.318 45.396 34.420 -99.200 -91.000 TYR 30 0.840 23.886 33.790 32.120 -99.200 -91.000 PHE 103 1.000 33.508 33.368 43.670 -99.200 -91.000 PHE 105 1.000 31.367 40.576 43.422 -99.200 -91.000 HIS 114 0.900 36.669 49.735 61.421 -99.200 -91.000 TYR 123 0.840 40.996 41.193 43.276 -99.200 -91.000 PHE 127 1.000 32.602 47.722 39.870 -99.200 -91.000 PHE 132 1.000 31.301 55.427 39.755 -99.200 -91.000 HIS 134 0.900 24.725 54.159 49.895 -99.200 -91.000 TYR 146 0.840 23.507 40.013 31.890 -99.200 -91.000 PHE 149 1.000 28.099 34.559 36.904 -99.200 -91.000 TYR 157 0.840 25.908 42.784 28.377 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vh0B1 LEU 1 HA 0.15 0.01 0.33 -0.75 4.35 4.09 1vh0B1 LEU 1 HB2 0.13 -0.03 0.11 -0.04 1.64 1.82 1vh0B1 LEU 1 HB3 0.14 -0.09 0.14 -0.04 1.64 1.80 1vh0B1 LEU 1 HG 0.32 -0.02 -0.05 -0.04 1.64 1.85 1vh0B1 LEU 1 HD13 0.24 0.01 0.08 -0.04 0.93 1.22 1vh0B1 LEU 1 HD23 0.27 0.03 0.05 -0.04 0.89 1.20 1vh0B1 LYS 2 H 0.18 1.05 0.42 -0.55 8.42 9.52 1vh0B1 LYS 2 HA 0.13 0.19 0.55 -0.75 4.32 4.43 1vh0B1 LYS 2 HB2 0.07 0.06 0.04 -0.04 1.87 2.00 1vh0B1 LYS 2 HB3 0.07 -0.10 0.16 -0.04 1.79 1.88 1vh0B1 LYS 2 HG2 0.08 -0.08 -0.20 -0.04 1.46 1.22 1vh0B1 LYS 2 HG3 0.08 0.03 0.06 -0.04 1.46 1.59 1vh0B1 LYS 2 HD2 0.05 -0.08 -0.07 -0.04 1.69 1.55 1vh0B1 LYS 2 HD3 0.04 0.04 0.00 -0.04 1.68 1.73 1vh0B1 LYS 2 HE2 0.03 0.03 -0.03 -0.04 2.99 2.99 1vh0B1 LYS 2 HE3 0.04 -0.03 -0.05 -0.04 2.99 2.90 1vh0B1 ILE 3 H 0.14 0.47 0.16 -0.55 8.25 8.48 1vh0B1 ILE 3 HA 0.33 0.11 0.95 -0.75 4.18 4.81 1vh0B1 ILE 3 HB 0.12 0.09 0.23 -0.04 1.89 2.28 1vh0B1 ILE 3 HG12 0.27 0.04 -0.23 -0.04 1.49 1.54 1vh0B1 ILE 3 HG13 0.19 0.01 -0.10 -0.04 1.21 1.26 1vh0B1 ILE 3 HG23 0.26 -0.04 -0.22 -0.04 0.93 0.89 1vh0B1 ILE 3 HD13 0.45 0.01 -0.04 -0.04 0.88 1.25 1vh0B1 THR 4 H 0.22 0.66 0.25 -0.55 8.28 8.86 1vh0B1 THR 4 HA 0.11 0.24 1.19 -0.75 4.39 5.19 1vh0B1 THR 4 HB 0.09 -0.09 0.19 -0.04 4.32 4.47 1vh0B1 THR 4 HG23 0.06 -0.01 -0.19 -0.04 1.22 1.04 1vh0B1 ILE 5 H 0.10 0.87 0.37 -0.55 8.25 9.05 1vh0B1 ILE 5 HA 0.19 0.19 1.01 -0.75 4.18 4.82 1vh0B1 ILE 5 HB 0.05 -0.04 0.23 -0.04 1.89 2.09 1vh0B1 ILE 5 HG12 0.03 -0.01 -0.11 -0.04 1.49 1.35 1vh0B1 ILE 5 HG13 0.11 -0.01 -0.26 -0.04 1.21 1.00 1vh0B1 ILE 5 HG23 0.04 -0.02 -0.15 -0.04 0.93 0.76 1vh0B1 ILE 5 HD13 -0.01 -0.00 -0.08 -0.04 0.88 0.74 1vh0B1 LEU 6 H 0.12 0.97 0.25 -0.55 8.37 9.16 1vh0B1 LEU 6 HA 0.04 0.22 0.76 -0.75 4.35 4.62 1vh0B1 LEU 6 HB2 0.05 -0.02 -0.11 -0.04 1.64 1.52 1vh0B1 LEU 6 HB3 0.06 -0.04 0.03 -0.04 1.64 1.65 1vh0B1 LEU 6 HG 0.03 -0.07 -0.20 -0.04 1.64 1.35 1vh0B1 LEU 6 HD13 0.02 0.03 -0.15 -0.04 0.93 0.79 1vh0B1 LEU 6 HD23 0.02 0.00 -0.14 -0.04 0.89 0.73 1vh0B1 ALA 7 H 0.03 0.68 0.36 -0.55 8.40 8.92 1vh0B1 ALA 7 HA 0.01 0.25 1.13 -0.75 4.34 4.98 1vh0B1 ALA 7 HB3 0.02 -0.01 -0.02 -0.04 1.41 1.36 1vh0B1 VAL 8 H -0.05 0.36 0.19 -0.55 8.24 8.19 1vh0B1 VAL 8 HA -0.04 0.25 1.05 -0.75 4.13 4.64 1vh0B1 VAL 8 HB -0.18 -0.04 -0.15 -0.04 2.12 1.71 1vh0B1 VAL 8 HG13 -0.09 -0.01 -0.08 -0.04 0.97 0.76 1vh0B1 VAL 8 HG23 -0.04 0.05 -0.08 -0.04 0.95 0.83 1vh0B1 GLY 9 H -0.03 0.57 0.14 -0.55 8.43 8.57 1vh0B1 GLY 9 HA2 -0.00 -0.12 0.33 -0.51 4.01 3.71 1vh0B1 GLY 9 HA3 -0.01 0.03 0.54 -0.51 4.01 4.06 1vh0B1 LYS 10 H 0.05 0.01 0.10 -0.55 8.42 8.02 1vh0B1 LYS 10 HA 0.04 0.28 0.61 -0.75 4.32 4.49 1vh0B1 LYS 10 HB2 0.03 -0.00 0.00 -0.04 1.87 1.85 1vh0B1 LYS 10 HB3 0.03 -0.01 0.05 -0.04 1.79 1.83 1vh0B1 LYS 10 HG2 0.03 0.04 0.11 -0.04 1.46 1.60 1vh0B1 LYS 10 HG3 0.02 0.05 0.03 -0.04 1.46 1.52 1vh0B1 LYS 10 HD2 0.03 0.23 0.21 -0.04 1.69 2.11 1vh0B1 LYS 10 HD3 0.02 0.02 0.07 -0.04 1.68 1.75 1vh0B1 LYS 10 HE2 0.01 0.01 0.04 -0.04 2.99 3.01 1vh0B1 LYS 10 HE3 0.02 -0.00 0.02 -0.04 2.99 2.98 1vh0B1 LEU 11 H 0.05 0.31 0.13 -0.55 8.37 8.31 1vh0B1 LEU 11 HA 0.10 0.09 0.74 -0.75 4.35 4.52 1vh0B1 LEU 11 HB2 0.07 0.06 -0.03 -0.04 1.64 1.70 1vh0B1 LEU 11 HB3 0.17 -0.08 0.03 -0.04 1.64 1.73 1vh0B1 LEU 11 HG 0.06 -0.02 -0.16 -0.04 1.64 1.48 1vh0B1 LEU 11 HD13 0.09 0.01 -0.17 -0.04 0.93 0.82 1vh0B1 LEU 11 HD23 0.04 0.05 -0.18 -0.04 0.89 0.75 1vh0B1 LYS 12 H 0.03 0.04 0.15 -0.55 8.42 8.09 1vh0B1 LYS 12 HA -0.01 0.29 0.88 -0.75 4.32 4.72 1vh0B1 GLU 13 H -0.06 -0.10 0.11 -0.55 8.60 8.00 1vh0B1 GLU 13 HA -0.31 0.13 0.52 -0.75 4.29 3.88 1vh0B1 GLU 13 HB2 -0.76 -0.06 0.14 -0.04 2.09 1.36 1vh0B1 GLU 13 HB3 -1.53 0.02 0.10 -0.04 1.99 0.54 1vh0B1 GLU 13 HG2 -0.07 -0.10 0.14 -0.04 2.34 2.28 1vh0B1 GLU 13 HG3 -0.27 0.07 0.06 -0.04 2.34 2.15 1vh0B1 LYS 14 H -0.23 0.24 0.25 -0.55 8.42 8.13 1vh0B1 LYS 14 HA -0.08 0.14 0.48 -0.75 4.32 4.10 1vh0B1 LYS 14 HB2 -0.06 0.12 0.16 -0.04 1.87 2.05 1vh0B1 LYS 14 HB3 -0.08 -0.04 0.19 -0.04 1.79 1.81 1vh0B1 LYS 14 HG2 -0.02 -0.03 -0.27 -0.04 1.46 1.11 1vh0B1 LYS 14 HG3 -0.02 0.03 0.03 -0.04 1.46 1.45 1vh0B1 LYS 14 HD2 -0.02 0.04 0.03 -0.04 1.69 1.70 1vh0B1 LYS 14 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.62 1vh0B1 LYS 14 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.89 1vh0B1 LYS 14 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1vh0B1 TYR 15 H -0.36 0.12 -0.04 -0.55 8.29 7.46 1vh0B1 TYR 15 HA -0.09 0.12 0.37 -0.75 4.56 4.21 1vh0B1 TYR 15 HB2 -0.29 0.08 -0.02 -0.04 3.06 2.79 1vh0B1 TYR 15 HB3 -0.22 0.06 0.09 -0.04 2.98 2.87 1vh0B1 TYR 15 HD2 -1.05 0.04 -0.06 -0.04 7.15 6.04 1vh0B1 TYR 15 HE2 -1.25 0.04 0.00 -0.04 6.85 5.60 1vh0B1 TRP 16 H -0.53 0.08 -0.41 -0.55 7.97 6.56 1vh0B1 TRP 16 HA 0.07 0.11 0.51 -0.75 4.62 4.56 1vh0B1 TRP 16 HB2 -0.11 0.07 -0.01 -0.04 3.23 3.14 1vh0B1 TRP 16 HB3 -0.02 0.07 -0.02 -0.04 3.23 3.22 1vh0B1 TRP 16 HD1 -0.13 -0.05 0.02 -0.04 7.22 7.02 1vh0B1 TRP 16 HE1 0.02 -0.01 -0.01 -0.04 10.20 10.16 1vh0B1 TRP 16 HE3 0.14 0.05 -0.08 -0.04 7.59 7.66 1vh0B1 TRP 16 HZ2 0.12 0.01 -0.01 -0.04 7.44 7.53 1vh0B1 TRP 16 HZ3 0.06 0.06 -0.04 -0.04 7.13 7.17 1vh0B1 TRP 16 HH2 0.01 0.05 -0.02 -0.04 7.19 7.20 1vh0B1 LYS 17 H 0.04 0.25 -0.23 -0.55 8.42 7.93 1vh0B1 LYS 17 HA 0.08 0.08 0.44 -0.75 4.32 4.17 1vh0B1 LYS 17 HB2 0.00 0.03 0.21 -0.04 1.87 2.07 1vh0B1 LYS 17 HB3 0.02 0.02 0.03 -0.04 1.79 1.83 1vh0B1 LYS 17 HG2 0.05 -0.03 -0.03 -0.04 1.46 1.41 1vh0B1 LYS 17 HG3 0.02 0.08 -0.15 -0.04 1.46 1.37 1vh0B1 LYS 17 HD2 -0.00 -0.01 -0.09 -0.04 1.69 1.55 1vh0B1 LYS 17 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1vh0B1 LYS 17 HE2 0.02 0.17 0.02 -0.04 2.99 3.16 1vh0B1 LYS 17 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 1vh0B1 GLN 18 H 0.04 0.68 -0.01 -0.55 8.47 8.64 1vh0B1 GLN 18 HA 0.02 0.03 0.30 -0.75 4.36 3.95 1vh0B1 GLN 18 HB2 0.05 0.07 0.13 -0.04 2.15 2.36 1vh0B1 GLN 18 HB3 0.02 -0.00 0.04 -0.04 2.02 2.03 1vh0B1 GLN 18 HG2 0.01 -0.02 0.02 -0.04 2.40 2.37 1vh0B1 GLN 18 HG3 0.01 0.28 -0.03 -0.04 2.39 2.60 1vh0B1 GLN 18 HE21 0.01 0.01 -0.03 -0.04 6.97 6.91 1vh0B1 GLN 18 HE22 0.04 -0.01 -0.03 -0.04 7.69 7.65 1vh0B1 ALA 19 H 0.16 0.39 -0.27 -0.55 8.40 8.14 1vh0B1 ALA 19 HA 0.07 0.02 0.38 -0.75 4.34 4.06 1vh0B1 ALA 19 HB3 0.30 0.02 0.08 -0.04 1.41 1.77 1vh0B1 ILE 20 H 0.15 0.50 -0.19 -0.55 8.25 8.16 1vh0B1 ILE 20 HA 0.14 0.03 0.47 -0.75 4.18 4.06 1vh0B1 ILE 20 HB 0.07 0.07 0.15 -0.04 1.89 2.14 1vh0B1 ILE 20 HG12 0.12 0.19 0.08 -0.04 1.49 1.84 1vh0B1 ILE 20 HG13 0.06 -0.07 -0.07 -0.04 1.21 1.09 1vh0B1 ILE 20 HG23 0.04 -0.00 -0.12 -0.04 0.93 0.80 1vh0B1 ILE 20 HD13 0.01 -0.04 -0.21 -0.04 0.88 0.60 1vh0B1 ALA 21 H 0.04 0.56 -0.16 -0.55 8.40 8.29 1vh0B1 ALA 21 HA 0.00 0.02 0.37 -0.75 4.34 3.98 1vh0B1 ALA 21 HB3 -0.00 0.03 0.11 -0.04 1.41 1.50 1vh0B1 GLU 22 H -0.05 0.62 0.01 -0.55 8.60 8.63 1vh0B1 GLU 22 HA -0.15 -0.00 0.37 -0.75 4.29 3.75 1vh0B1 GLU 22 HB2 -0.15 -0.00 0.14 -0.04 2.09 2.03 1vh0B1 GLU 22 HB3 -0.31 0.08 0.21 -0.04 1.99 1.92 1vh0B1 GLU 22 HG2 -0.28 -0.04 0.00 -0.04 2.34 1.98 1vh0B1 GLU 22 HG3 -0.66 0.02 -0.12 -0.04 2.34 1.54 1vh0B1 TYR 23 H -0.16 0.56 -0.12 -0.55 8.29 8.02 1vh0B1 TYR 23 HA -0.24 -0.02 0.30 -0.75 4.56 3.85 1vh0B1 TYR 23 HB2 -0.05 0.07 0.02 -0.04 3.06 3.05 1vh0B1 TYR 23 HB3 -0.10 0.03 -0.10 -0.04 2.98 2.77 1vh0B1 TYR 23 HD2 -0.16 0.10 -0.01 -0.04 7.15 7.03 1vh0B1 TYR 23 HE2 0.07 -0.04 -0.02 -0.04 6.85 6.82 1vh0B1 GLU 24 H 0.01 0.51 -0.20 -0.55 8.60 8.37 1vh0B1 GLU 24 HA -0.00 0.03 0.60 -0.75 4.29 4.17 1vh0B1 GLU 24 HB2 -0.01 0.08 0.24 -0.04 2.09 2.35 1vh0B1 GLU 24 HB3 -0.00 -0.04 0.04 -0.04 1.99 1.94 1vh0B1 GLU 24 HG2 0.02 -0.05 0.01 -0.04 2.34 2.28 1vh0B1 GLU 24 HG3 0.03 0.37 -0.02 -0.04 2.34 2.67 1vh0B1 LYS 25 H -0.06 0.76 0.09 -0.55 8.42 8.66 1vh0B1 LYS 25 HA -0.04 -0.02 0.47 -0.75 4.32 3.98 1vh0B1 LYS 25 HB2 -0.05 -0.07 0.12 -0.04 1.87 1.83 1vh0B1 LYS 25 HB3 -0.10 0.19 0.20 -0.04 1.79 2.05 1vh0B1 LYS 25 HG2 -0.04 -0.02 0.11 -0.04 1.46 1.48 1vh0B1 LYS 25 HG3 -0.04 -0.07 0.03 -0.04 1.46 1.33 1vh0B1 LYS 25 HD2 -0.09 0.10 -0.36 -0.04 1.69 1.30 1vh0B1 LYS 25 HD3 -0.04 -0.04 -0.08 -0.04 1.68 1.48 1vh0B1 LYS 25 HE2 -0.05 -0.05 -0.02 -0.04 2.99 2.83 1vh0B1 LYS 25 HE3 -0.09 0.01 0.01 -0.04 2.99 2.88 1vh0B1 ARG 26 H -0.17 0.27 -0.29 -0.55 8.46 7.72 1vh0B1 ARG 26 HA -0.06 0.09 0.63 -0.75 4.34 4.25 1vh0B1 ARG 26 HB2 -0.74 0.04 -0.03 -0.04 1.90 1.12 1vh0B1 ARG 26 HB3 -0.57 -0.03 0.03 -0.04 1.80 1.19 1vh0B1 ARG 26 HG2 -0.19 -0.02 -0.07 -0.04 1.67 1.34 1vh0B1 ARG 26 HG3 -0.34 0.19 -0.08 -0.04 1.67 1.40 1vh0B1 ARG 26 HD2 -0.63 -0.01 -0.06 -0.04 3.22 2.48 1vh0B1 ARG 26 HD3 -0.20 -0.00 -0.04 -0.04 3.22 2.94 1vh0B1 LEU 27 H -0.07 0.42 -0.13 -0.55 8.37 8.04 1vh0B1 LEU 27 HA 0.08 0.08 0.86 -0.75 4.35 4.61 1vh0B1 LEU 27 HB2 -0.04 0.13 0.22 -0.04 1.64 1.90 1vh0B1 LEU 27 HB3 -0.10 0.04 -0.09 -0.04 1.64 1.45 1vh0B1 LEU 27 HG 0.04 -0.06 0.05 -0.04 1.64 1.63 1vh0B1 LEU 27 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.81 1vh0B1 LEU 27 HD23 -0.34 -0.01 -0.15 -0.04 0.89 0.36 1vh0B1 GLY 28 H 0.00 0.32 -0.19 -0.55 8.43 8.01 1vh0B1 GLY 28 HA2 -0.01 0.02 0.36 -0.51 4.01 3.88 1vh0B1 GLY 28 HA3 -0.00 0.03 0.33 -0.51 4.01 3.85 1vh0B1 PRO 29 HA -0.07 0.01 0.31 -0.51 4.44 4.18 1vh0B1 PRO 29 HB2 -0.39 0.06 -0.14 -0.04 2.28 1.77 1vh0B1 PRO 29 HB3 -0.13 -0.05 0.06 -0.04 2.02 1.86 1vh0B1 PRO 29 HG2 0.08 0.12 -0.03 -0.04 2.03 2.16 1vh0B1 PRO 29 HG3 -0.02 -0.04 0.04 -0.04 2.03 1.98 1vh0B1 PRO 29 HD2 0.06 0.09 -0.22 -0.04 3.68 3.57 1vh0B1 PRO 29 HD3 -0.00 0.07 0.10 -0.04 3.65 3.78 1vh0B1 TYR 30 H 0.19 0.38 -0.43 -0.55 8.29 7.88 1vh0B1 TYR 30 HA 0.01 0.08 0.79 -0.75 4.56 4.69 1vh0B1 TYR 30 HB2 -0.37 0.10 -0.02 -0.04 3.06 2.72 1vh0B1 TYR 30 HB3 -0.01 -0.07 0.06 -0.04 2.98 2.93 1vh0B1 TYR 30 HD2 0.09 0.07 -0.03 -0.04 7.15 7.24 1vh0B1 TYR 30 HE2 0.09 0.02 -0.04 -0.04 6.85 6.87 1vh0B1 THR 31 H -0.02 0.56 0.01 -0.55 8.28 8.28 1vh0B1 THR 31 HA 0.04 0.02 0.25 -0.75 4.39 3.95 1vh0B1 THR 31 HB -0.06 0.19 0.07 -0.04 4.32 4.48 1vh0B1 THR 31 HG23 -0.39 -0.05 -0.39 -0.04 1.22 0.34 1vh0B1 LYS 32 H 0.05 0.32 0.17 -0.55 8.42 8.39 1vh0B1 LYS 32 HA 0.01 0.05 0.54 -0.75 4.32 4.17 1vh0B1 LYS 32 HB2 0.03 0.11 0.22 -0.04 1.87 2.18 1vh0B1 LYS 32 HB3 0.04 -0.06 0.13 -0.04 1.79 1.87 1vh0B1 LYS 32 HG2 0.02 -0.03 0.13 -0.04 1.46 1.54 1vh0B1 LYS 32 HG3 0.02 -0.00 0.06 -0.04 1.46 1.49 1vh0B1 LYS 32 HD2 0.03 0.01 0.01 -0.04 1.69 1.69 1vh0B1 LYS 32 HD3 0.03 -0.04 -0.08 -0.04 1.68 1.54 1vh0B1 LYS 32 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 1vh0B1 LYS 32 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1vh0B1 ILE 33 H 0.01 0.16 0.21 -0.55 8.25 8.08 1vh0B1 ILE 33 HA 0.04 0.28 1.04 -0.75 4.18 4.78 1vh0B1 ILE 33 HB 0.01 -0.09 0.14 -0.04 1.89 1.91 1vh0B1 ILE 33 HG12 -0.02 0.16 -0.15 -0.04 1.49 1.44 1vh0B1 ILE 33 HG13 -0.02 -0.03 -0.01 -0.04 1.21 1.11 1vh0B1 ILE 33 HG23 0.02 -0.02 -0.20 -0.04 0.93 0.69 1vh0B1 ILE 33 HD13 -0.07 0.04 -0.20 -0.04 0.88 0.61 1vh0B1 ASP 34 H 0.07 0.80 0.32 -0.55 8.40 9.05 1vh0B1 ASP 34 HA 0.03 0.16 0.86 -0.75 4.63 4.93 1vh0B1 ASP 34 HB2 0.06 0.07 0.09 -0.04 2.71 2.88 1vh0B1 ASP 34 HB3 0.04 -0.05 -0.02 -0.04 2.70 2.64 1vh0B1 ILE 35 H 0.03 0.21 0.16 -0.55 8.25 8.10 1vh0B1 ILE 35 HA 0.04 0.25 1.05 -0.75 4.18 4.77 1vh0B1 ILE 35 HB 0.02 -0.04 0.18 -0.04 1.89 2.02 1vh0B1 ILE 35 HG12 0.03 0.02 -0.02 -0.04 1.49 1.48 1vh0B1 ILE 35 HG13 0.03 -0.01 -0.35 -0.04 1.21 0.83 1vh0B1 ILE 35 HG23 0.02 -0.00 -0.13 -0.04 0.93 0.78 1vh0B1 ILE 35 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.80 1vh0B1 ILE 36 H 0.04 0.42 0.10 -0.55 8.25 8.26 1vh0B1 ILE 36 HA 0.02 0.11 0.77 -0.75 4.18 4.33 1vh0B1 ILE 36 HB 0.03 0.01 0.01 -0.04 1.89 1.90 1vh0B1 ILE 36 HG12 0.02 0.02 -0.03 -0.04 1.49 1.46 1vh0B1 ILE 36 HG13 0.03 -0.10 -0.22 -0.04 1.21 0.87 1vh0B1 ILE 36 HG23 0.02 -0.00 -0.21 -0.04 0.93 0.69 1vh0B1 ILE 36 HD13 0.02 0.01 -0.06 -0.04 0.88 0.81 1vh0B1 GLU 37 H 0.01 0.16 0.18 -0.55 8.60 8.42 1vh0B1 GLU 37 HA 0.01 0.36 1.16 -0.75 4.29 5.07 1vh0B1 GLU 37 HB2 0.01 -0.09 -0.04 -0.04 2.09 1.93 1vh0B1 GLU 37 HB3 0.01 0.03 -0.23 -0.04 1.99 1.75 1vh0B1 GLU 37 HG2 0.02 0.10 -0.21 -0.04 2.34 2.21 1vh0B1 GLU 37 HG3 0.02 -0.07 -0.39 -0.04 2.34 1.86 1vh0B1 VAL 38 H -0.00 0.69 0.35 -0.55 8.24 8.73 1vh0B1 VAL 38 HA -0.00 0.17 0.80 -0.75 4.13 4.35 1vh0B1 VAL 38 HB -0.00 0.04 -0.01 -0.04 2.12 2.11 1vh0B1 VAL 38 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.82 1vh0B1 VAL 38 HG23 -0.02 -0.02 -0.08 -0.04 0.95 0.80 1vh0B1 PRO 39 HA -0.00 -0.02 0.45 -0.51 4.44 4.36 1vh0B1 PRO 39 HB2 -0.01 0.05 -0.04 -0.04 2.28 2.24 1vh0B1 PRO 39 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 1vh0B1 PRO 39 HG2 -0.01 0.01 0.05 -0.04 2.03 2.04 1vh0B1 PRO 39 HG3 -0.00 0.07 0.06 -0.04 2.03 2.12 1vh0B1 PRO 39 HD2 -0.01 0.12 0.24 -0.04 3.68 3.99 1vh0B1 PRO 39 HD3 -0.00 0.20 0.15 -0.04 3.65 3.95 1vh0B1 ASP 40 H -0.01 0.06 0.21 -0.55 8.40 8.12 1vh0B1 ASP 40 HA -0.03 0.15 0.80 -0.75 4.63 4.79 1vh0B1 ASP 40 HB2 -0.03 0.04 -0.11 -0.04 2.71 2.58 1vh0B1 ASP 40 HB3 -0.06 0.01 0.04 -0.04 2.70 2.65 1vh0B1 GLU 41 H -0.02 0.12 0.08 -0.55 8.60 8.23 1vh0B1 GLU 41 HA -0.01 0.08 0.38 -0.75 4.29 3.99 1vh0B1 GLU 41 HB2 -0.01 0.02 0.17 -0.04 2.09 2.23 1vh0B1 GLU 41 HB3 -0.01 -0.06 0.24 -0.04 1.99 2.13 1vh0B1 GLU 41 HG2 -0.01 -0.01 0.11 -0.04 2.34 2.39 1vh0B1 GLU 41 HG3 -0.00 0.10 -0.10 -0.04 2.34 2.30 1vh0B1 LYS 42 H 0.00 0.19 0.26 -0.55 8.42 8.32 1vh0B1 LYS 42 HA 0.01 -0.02 0.53 -0.75 4.32 4.09 1vh0B1 LYS 42 HB2 0.01 -0.01 0.13 -0.04 1.87 1.95 1vh0B1 LYS 42 HB3 0.01 0.00 0.04 -0.04 1.79 1.80 1vh0B1 LYS 42 HG2 0.01 -0.02 0.05 -0.04 1.46 1.46 1vh0B1 LYS 42 HG3 0.00 0.06 0.16 -0.04 1.46 1.65 1vh0B1 LYS 42 HD2 0.01 0.01 0.04 -0.04 1.69 1.71 1vh0B1 LYS 42 HD3 0.01 -0.00 0.03 -0.04 1.68 1.67 1vh0B1 LYS 42 HE2 0.01 -0.01 0.02 -0.04 2.99 2.98 1vh0B1 LYS 42 HE3 0.02 -0.03 0.02 -0.04 2.99 2.96 1vh0B1 ALA 43 H 0.01 0.22 0.24 -0.55 8.40 8.33 1vh0B1 ALA 43 HA 0.01 0.08 0.65 -0.75 4.34 4.32 1vh0B1 ALA 43 HB3 0.01 0.01 -0.12 -0.04 1.41 1.27 1vh0B1 PRO 44 HA 0.01 0.05 0.48 -0.51 4.44 4.47 1vh0B1 PRO 44 HB2 0.01 0.11 -0.11 -0.04 2.28 2.25 1vh0B1 PRO 44 HB3 0.01 0.00 0.13 -0.04 2.02 2.13 1vh0B1 PRO 44 HG2 0.01 0.05 0.06 -0.04 2.03 2.10 1vh0B1 PRO 44 HG3 0.01 0.05 0.07 -0.04 2.03 2.11 1vh0B1 PRO 44 HD2 0.01 0.10 0.12 -0.04 3.68 3.86 1vh0B1 PRO 44 HD3 0.01 0.15 0.20 -0.04 3.65 3.97 1vh0B1 GLU 45 H 0.02 0.07 0.16 -0.55 8.60 8.30 1vh0B1 GLU 45 HA 0.02 0.21 0.74 -0.75 4.29 4.50 1vh0B1 GLU 45 HB2 0.02 0.01 0.02 -0.04 2.09 2.11 1vh0B1 GLU 45 HB3 0.03 0.03 0.09 -0.04 1.99 2.10 1vh0B1 GLU 45 HG2 0.02 -0.05 0.11 -0.04 2.34 2.37 1vh0B1 GLU 45 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 1vh0B1 ASN 46 H 0.01 0.05 0.04 -0.55 8.53 8.09 1vh0B1 ASN 46 HA 0.01 0.19 0.89 -0.75 4.76 5.11 1vh0B1 ASN 46 HB2 0.01 -0.03 0.13 -0.04 2.88 2.95 1vh0B1 ASN 46 HB3 0.01 0.04 -0.02 -0.04 2.79 2.79 1vh0B1 ASN 46 HD21 0.01 0.02 -0.01 -0.04 7.03 7.01 1vh0B1 ASN 46 HD22 0.01 0.01 0.00 -0.04 7.74 7.72 1vh0B1 MET 47 H 0.01 0.29 0.10 -0.55 8.47 8.33 1vh0B1 MET 47 HA 0.01 0.16 0.92 -0.75 4.52 4.85 1vh0B1 MET 47 HB2 0.01 0.04 -0.08 -0.04 2.15 2.09 1vh0B1 MET 47 HB3 0.01 -0.02 -0.07 -0.04 2.03 1.91 1vh0B1 MET 47 HG2 0.01 -0.02 -0.14 -0.04 2.63 2.44 1vh0B1 MET 47 HG3 0.01 0.09 -0.59 -0.04 2.56 2.03 1vh0B1 MET 47 HE3 0.01 0.02 -0.08 -0.04 2.10 2.01 1vh0B1 SER 48 H 0.01 0.11 0.12 -0.55 8.46 8.15 1vh0B1 SER 48 HA 0.01 0.22 0.74 -0.75 4.49 4.71 1vh0B1 SER 48 HB2 0.01 -0.04 0.17 -0.04 3.95 4.04 1vh0B1 SER 48 HB3 0.01 0.15 0.15 -0.04 3.93 4.19 1vh0B1 ASP 49 H 0.01 0.21 0.15 -0.55 8.40 8.22 1vh0B1 ASP 49 HA 0.01 0.12 0.41 -0.75 4.63 4.42 1vh0B1 ASP 49 HB2 0.01 -0.01 0.17 -0.04 2.71 2.83 1vh0B1 ASP 49 HB3 0.01 0.05 0.09 -0.04 2.70 2.81 1vh0B1 LYS 50 H 0.01 0.08 -0.12 -0.55 8.42 7.83 1vh0B1 LYS 50 HA 0.02 0.12 0.36 -0.75 4.32 4.06 1vh0B1 LYS 50 HB2 0.01 -0.02 0.12 -0.04 1.87 1.93 1vh0B1 LYS 50 HB3 0.01 0.07 -0.01 -0.04 1.79 1.81 1vh0B1 LYS 50 HG2 0.01 0.06 0.02 -0.04 1.46 1.51 1vh0B1 LYS 50 HG3 0.01 0.03 0.04 -0.04 1.46 1.50 1vh0B1 LYS 50 HD2 0.01 -0.03 -0.07 -0.04 1.69 1.56 1vh0B1 LYS 50 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 1vh0B1 LYS 50 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 1vh0B1 LYS 50 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 1vh0B1 GLU 51 H 0.01 0.04 -0.20 -0.55 8.60 7.90 1vh0B1 GLU 51 HA 0.01 0.09 0.32 -0.75 4.29 3.95 1vh0B1 GLU 51 HB2 0.01 0.01 0.05 -0.04 2.09 2.12 1vh0B1 GLU 51 HB3 0.01 0.08 -0.03 -0.04 1.99 2.00 1vh0B1 GLU 51 HG2 0.01 0.08 0.03 -0.04 2.34 2.42 1vh0B1 GLU 51 HG3 0.01 -0.08 0.05 -0.04 2.34 2.28 1vh0B1 ILE 52 H 0.01 0.44 -0.34 -0.55 8.25 7.82 1vh0B1 ILE 52 HA 0.02 0.07 0.50 -0.75 4.18 4.01 1vh0B1 ILE 52 HB 0.02 0.05 0.16 -0.04 1.89 2.08 1vh0B1 ILE 52 HG12 0.02 -0.00 -0.00 -0.04 1.49 1.46 1vh0B1 ILE 52 HG13 0.01 -0.01 -0.12 -0.04 1.21 1.06 1vh0B1 ILE 52 HG23 0.02 -0.01 -0.06 -0.04 0.93 0.84 1vh0B1 ILE 52 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.73 1vh0B1 GLU 53 H 0.03 0.60 0.00 -0.55 8.60 8.68 1vh0B1 GLU 53 HA 0.08 -0.03 0.20 -0.75 4.29 3.80 1vh0B1 GLU 53 HB2 0.04 0.16 0.23 -0.04 2.09 2.49 1vh0B1 GLU 53 HB3 0.09 -0.05 0.10 -0.04 1.99 2.09 1vh0B1 GLU 53 HG2 0.03 0.07 0.10 -0.04 2.34 2.50 1vh0B1 GLU 53 HG3 0.03 -0.01 0.03 -0.04 2.34 2.35 1vh0B1 GLN 54 H 0.02 0.36 -0.39 -0.55 8.47 7.91 1vh0B1 GLN 54 HA -0.00 -0.01 0.17 -0.75 4.36 3.76 1vh0B1 GLN 54 HB2 0.01 0.12 0.10 -0.04 2.15 2.33 1vh0B1 GLN 54 HB3 -0.00 -0.02 -0.04 -0.04 2.02 1.92 1vh0B1 GLN 54 HG2 0.00 -0.03 -0.02 -0.04 2.40 2.31 1vh0B1 GLN 54 HG3 0.01 0.24 0.05 -0.04 2.39 2.65 1vh0B1 GLN 54 HE21 0.00 -0.02 -0.09 -0.04 6.97 6.83 1vh0B1 GLN 54 HE22 0.01 0.00 -0.08 -0.04 7.69 7.58 1vh0B1 VAL 55 H 0.01 0.59 -0.07 -0.55 8.24 8.22 1vh0B1 VAL 55 HA -0.00 0.02 0.73 -0.75 4.13 4.12 1vh0B1 VAL 55 HB 0.01 0.11 0.25 -0.04 2.12 2.45 1vh0B1 VAL 55 HG13 -0.00 -0.04 -0.01 -0.04 0.97 0.88 1vh0B1 VAL 55 HG23 0.00 0.05 0.06 -0.04 0.95 1.03 1vh0B1 LYS 56 H 0.03 0.69 -0.09 -0.55 8.42 8.50 1vh0B1 LYS 56 HA 0.02 0.01 0.37 -0.75 4.32 3.98 1vh0B1 LYS 56 HB2 0.13 0.09 0.04 -0.04 1.87 2.09 1vh0B1 LYS 56 HB3 0.15 -0.18 -0.20 -0.04 1.79 1.53 1vh0B1 LYS 56 HG2 0.04 0.07 -0.34 -0.04 1.46 1.19 1vh0B1 LYS 56 HG3 0.04 0.05 -0.10 -0.04 1.46 1.40 1vh0B1 LYS 56 HD2 0.03 0.15 -0.13 -0.04 1.69 1.69 1vh0B1 LYS 56 HD3 0.05 -0.10 -0.31 -0.04 1.68 1.28 1vh0B1 LYS 56 HE2 0.05 -0.17 -0.23 -0.04 2.99 2.60 1vh0B1 LYS 56 HE3 0.02 0.05 -0.44 -0.04 2.99 2.59 1vh0B1 GLU 57 H -0.02 0.76 0.06 -0.55 8.60 8.85 1vh0B1 GLU 57 HA -0.45 -0.07 0.66 -0.75 4.29 3.68 1vh0B1 GLU 57 HB2 -0.27 0.03 0.13 -0.04 2.09 1.94 1vh0B1 GLU 57 HB3 -0.14 0.12 0.08 -0.04 1.99 2.01 1vh0B1 GLU 57 HG2 -0.25 -0.00 -0.00 -0.04 2.34 2.05 1vh0B1 GLU 57 HG3 -0.71 -0.09 0.06 -0.04 2.34 1.56 1vh0B1 LYS 58 H -0.05 0.53 -0.22 -0.55 8.42 8.12 1vh0B1 LYS 58 HA -0.05 0.04 0.26 -0.75 4.32 3.81 1vh0B1 LYS 58 HB2 -0.02 0.09 0.28 -0.04 1.87 2.17 1vh0B1 LYS 58 HB3 -0.02 -0.03 0.07 -0.04 1.79 1.77 1vh0B1 LYS 58 HG2 -0.03 -0.05 0.04 -0.04 1.46 1.38 1vh0B1 LYS 58 HG3 -0.03 0.19 0.11 -0.04 1.46 1.69 1vh0B1 LYS 58 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.62 1vh0B1 LYS 58 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.66 1vh0B1 LYS 58 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.94 1vh0B1 LYS 58 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.94 1vh0B1 GLU 59 H -0.03 0.49 -0.03 -0.55 8.60 8.48 1vh0B1 GLU 59 HA -0.02 0.11 0.29 -0.75 4.29 3.91 1vh0B1 GLU 59 HB2 -0.01 0.06 0.23 -0.04 2.09 2.32 1vh0B1 GLU 59 HB3 -0.02 -0.04 0.07 -0.04 1.99 1.97 1vh0B1 GLU 59 HG2 -0.03 0.21 0.17 -0.04 2.34 2.65 1vh0B1 GLU 59 HG3 -0.02 0.03 0.16 -0.04 2.34 2.47 1vh0B1 GLY 60 H -0.03 0.56 -0.20 -0.55 8.43 8.20 1vh0B1 GLY 60 HA2 0.01 -0.02 0.36 -0.51 4.01 3.85 1vh0B1 GLY 60 HA3 -0.01 -0.03 0.36 -0.51 4.01 3.83 1vh0B1 GLN 61 H -0.08 0.86 -0.02 -0.55 8.47 8.68 1vh0B1 GLN 61 HA -0.04 0.00 0.54 -0.75 4.36 4.11 1vh0B1 GLN 61 HB2 -0.04 -0.05 0.09 -0.04 2.15 2.11 1vh0B1 GLN 61 HB3 -0.08 0.03 0.14 -0.04 2.02 2.08 1vh0B1 GLN 61 HG2 -0.04 0.30 0.10 -0.04 2.40 2.72 1vh0B1 GLN 61 HG3 -0.03 -0.07 -0.22 -0.04 2.39 2.03 1vh0B1 GLN 61 HE21 -0.03 -0.08 0.01 -0.04 6.97 6.83 1vh0B1 GLN 61 HE22 -0.03 0.03 0.02 -0.04 7.69 7.67 1vh0B1 ARG 62 H -0.03 0.41 -0.27 -0.55 8.46 8.02 1vh0B1 ARG 62 HA -0.01 0.06 0.52 -0.75 4.34 4.16 1vh0B1 ARG 62 HB2 -0.02 0.12 0.18 -0.04 1.90 2.14 1vh0B1 ARG 62 HB3 -0.01 -0.03 0.05 -0.04 1.80 1.77 1vh0B1 ARG 62 HG2 -0.01 -0.02 0.05 -0.04 1.67 1.65 1vh0B1 ARG 62 HG3 -0.01 -0.02 -0.00 -0.04 1.67 1.60 1vh0B1 ARG 62 HD2 -0.01 -0.05 -0.00 -0.04 3.22 3.12 1vh0B1 ARG 62 HD3 -0.02 0.00 -0.02 -0.04 3.22 3.14 1vh0B1 ILE 63 H -0.01 0.37 0.01 -0.55 8.25 8.07 1vh0B1 ILE 63 HA 0.00 0.03 0.20 -0.75 4.18 3.66 1vh0B1 ILE 63 HB 0.01 -0.01 0.17 -0.04 1.89 2.02 1vh0B1 ILE 63 HG12 0.00 0.04 -0.14 -0.04 1.49 1.35 1vh0B1 ILE 63 HG13 -0.00 0.13 -0.07 -0.04 1.21 1.22 1vh0B1 ILE 63 HG23 0.02 -0.00 -0.20 -0.04 0.93 0.70 1vh0B1 ILE 63 HD13 0.01 -0.05 -0.15 -0.04 0.88 0.65 1vh0B1 LEU 64 H 0.00 0.66 -0.06 -0.55 8.37 8.43 1vh0B1 LEU 64 HA 0.00 0.00 0.28 -0.75 4.35 3.88 1vh0B1 LEU 64 HB2 -0.00 0.07 0.09 -0.04 1.64 1.75 1vh0B1 LEU 64 HB3 0.00 0.01 0.02 -0.04 1.64 1.63 1vh0B1 LEU 64 HG 0.01 0.18 0.02 -0.04 1.64 1.81 1vh0B1 LEU 64 HD13 0.01 -0.06 -0.15 -0.04 0.93 0.69 1vh0B1 LEU 64 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.73 1vh0B1 ALA 65 H -0.01 0.28 -0.52 -0.55 8.40 7.60 1vh0B1 ALA 65 HA -0.00 0.03 0.30 -0.75 4.34 3.91 1vh0B1 ALA 65 HB3 -0.01 -0.02 0.11 -0.04 1.41 1.46 1vh0B1 LYS 66 H 0.00 0.54 -0.32 -0.55 8.42 8.08 1vh0B1 LYS 66 HA 0.00 0.06 0.49 -0.75 4.32 4.11 1vh0B1 LYS 66 HB2 0.01 0.15 0.09 -0.04 1.87 2.08 1vh0B1 LYS 66 HB3 0.01 -0.10 0.01 -0.04 1.79 1.67 1vh0B1 LYS 66 HG2 0.00 -0.00 -0.10 -0.04 1.46 1.32 1vh0B1 LYS 66 HG3 0.01 -0.05 -0.08 -0.04 1.46 1.30 1vh0B1 LYS 66 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.57 1vh0B1 LYS 66 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 1vh0B1 LYS 66 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 1vh0B1 LYS 66 HE3 0.00 -0.00 -0.05 -0.04 2.99 2.90 1vh0B1 ILE 67 H 0.00 0.33 -0.16 -0.55 8.25 7.88 1vh0B1 ILE 67 HA -0.00 -0.02 0.54 -0.75 4.18 3.94 1vh0B1 ILE 67 HB -0.00 0.07 0.10 -0.04 1.89 2.02 1vh0B1 ILE 67 HG12 0.00 -0.02 -0.10 -0.04 1.49 1.33 1vh0B1 ILE 67 HG13 0.01 -0.01 -0.15 -0.04 1.21 1.01 1vh0B1 ILE 67 HG23 -0.01 -0.02 -0.29 -0.04 0.93 0.57 1vh0B1 ILE 67 HD13 0.01 -0.03 -0.18 -0.04 0.88 0.64 1vh0B1 LYS 68 H -0.01 0.06 0.17 -0.55 8.42 8.08 1vh0B1 LYS 68 HA -0.01 0.19 0.47 -0.75 4.32 4.21 1vh0B1 LYS 68 HB2 -0.02 -0.07 0.14 -0.04 1.87 1.88 1vh0B1 LYS 68 HB3 -0.02 -0.04 0.15 -0.04 1.79 1.84 1vh0B1 LYS 68 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.40 1vh0B1 LYS 68 HG3 -0.01 0.08 -0.05 -0.04 1.46 1.44 1vh0B1 LYS 68 HD2 -0.00 0.16 0.02 -0.04 1.69 1.82 1vh0B1 LYS 68 HD3 -0.01 -0.07 0.07 -0.04 1.68 1.64 1vh0B1 LYS 68 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.95 1vh0B1 LYS 68 HE3 0.00 0.03 0.03 -0.04 2.99 3.01 1vh0B1 PRO 69 HA -0.01 0.18 0.42 -0.51 4.44 4.51 1vh0B1 PRO 69 HB2 -0.01 0.02 -0.06 -0.04 2.28 2.19 1vh0B1 PRO 69 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 1vh0B1 PRO 69 HG2 -0.01 -0.01 0.05 -0.04 2.03 2.02 1vh0B1 PRO 69 HG3 -0.01 0.04 0.07 -0.04 2.03 2.08 1vh0B1 PRO 69 HD2 -0.01 0.04 0.23 -0.04 3.68 3.91 1vh0B1 PRO 69 HD3 -0.01 0.25 0.19 -0.04 3.65 4.04 1vh0B1 GLN 70 H -0.03 0.02 -0.27 -0.55 8.47 7.65 1vh0B1 GLN 70 HA -0.03 0.18 0.76 -0.75 4.36 4.51 1vh0B1 GLN 70 HB2 -0.04 -0.04 0.05 -0.04 2.15 2.09 1vh0B1 GLN 70 HB3 -0.05 0.03 0.07 -0.04 2.02 2.03 1vh0B1 GLN 70 HG2 -0.02 0.02 0.01 -0.04 2.40 2.36 1vh0B1 GLN 70 HG3 -0.02 0.04 -0.08 -0.04 2.39 2.28 1vh0B1 GLN 70 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.90 1vh0B1 GLN 70 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.64 1vh0B1 SER 71 H -0.05 0.18 -0.31 -0.55 8.46 7.73 1vh0B1 SER 71 HA -0.12 -0.00 0.20 -0.75 4.49 3.81 1vh0B1 SER 71 HB2 -0.05 0.09 -0.05 -0.04 3.95 3.91 1vh0B1 SER 71 HB3 -0.09 0.08 -0.21 -0.04 3.93 3.68 1vh0B1 THR 72 H -0.24 0.22 0.21 -0.55 8.28 7.92 1vh0B1 THR 72 HA -0.06 0.10 0.38 -0.75 4.39 4.06 1vh0B1 THR 72 HB -0.01 -0.01 0.08 -0.04 4.32 4.34 1vh0B1 THR 72 HG23 -0.13 0.01 0.07 -0.04 1.22 1.13 1vh0B1 VAL 73 H -0.01 0.18 0.30 -0.55 8.24 8.16 1vh0B1 VAL 73 HA -0.05 0.23 1.05 -0.75 4.13 4.61 1vh0B1 VAL 73 HB 0.00 -0.10 0.23 -0.04 2.12 2.21 1vh0B1 VAL 73 HG13 0.01 -0.02 -0.21 -0.04 0.97 0.71 1vh0B1 VAL 73 HG23 -0.02 0.10 -0.11 -0.04 0.95 0.88 1vh0B1 ILE 74 H -0.11 0.80 0.25 -0.55 8.25 8.65 1vh0B1 ILE 74 HA 0.07 0.22 0.94 -0.75 4.18 4.66 1vh0B1 ILE 74 HB -0.51 -0.02 0.14 -0.04 1.89 1.45 1vh0B1 ILE 74 HG12 -0.27 -0.02 -0.23 -0.04 1.49 0.93 1vh0B1 ILE 74 HG13 -0.91 -0.01 -0.14 -0.04 1.21 0.12 1vh0B1 ILE 74 HG23 0.25 -0.01 -0.21 -0.04 0.93 0.92 1vh0B1 ILE 74 HD13 -0.07 0.02 -0.15 -0.04 0.88 0.64 1vh0B1 THR 75 H 0.10 0.65 0.27 -0.55 8.28 8.76 1vh0B1 THR 75 HA 0.09 0.09 0.90 -0.75 4.39 4.73 1vh0B1 THR 75 HB 0.05 0.05 -0.01 -0.04 4.32 4.37 1vh0B1 THR 75 HG23 0.03 -0.01 -0.07 -0.04 1.22 1.13 1vh0B1 LEU 76 H 0.12 0.51 0.31 -0.55 8.37 8.77 1vh0B1 LEU 76 HA 0.20 0.31 0.88 -0.75 4.35 4.97 1vh0B1 LEU 76 HB2 0.09 0.22 0.27 -0.04 1.64 2.19 1vh0B1 LEU 76 HB3 0.06 -0.11 0.05 -0.04 1.64 1.60 1vh0B1 LEU 76 HG 0.24 -0.02 0.01 -0.04 1.64 1.82 1vh0B1 LEU 76 HD13 0.40 0.03 -0.13 -0.04 0.93 1.19 1vh0B1 LEU 76 HD23 -0.12 -0.01 -0.10 -0.04 0.89 0.62 1vh0B1 GLU 77 H 0.09 0.62 0.09 -0.55 8.60 8.86 1vh0B1 GLU 77 HA 0.02 0.06 0.70 -0.75 4.29 4.31 1vh0B1 GLU 77 HB2 0.00 -0.03 0.06 -0.04 2.09 2.08 1vh0B1 GLU 77 HB3 0.03 0.08 -0.39 -0.04 1.99 1.66 1vh0B1 GLU 77 HG2 0.01 0.07 -0.08 -0.04 2.34 2.30 1vh0B1 GLU 77 HG3 -0.01 -0.23 -0.15 -0.04 2.34 1.92 1vh0B1 ILE 78 H -0.02 0.15 0.11 -0.55 8.25 7.95 1vh0B1 ILE 78 HA -0.03 0.12 0.48 -0.75 4.18 3.99 1vh0B1 ILE 78 HB -0.04 -0.11 0.08 -0.04 1.89 1.79 1vh0B1 ILE 78 HG12 -0.13 0.21 -0.06 -0.04 1.49 1.46 1vh0B1 ILE 78 HG13 -0.08 -0.13 0.02 -0.04 1.21 0.98 1vh0B1 ILE 78 HG23 -0.04 0.03 -0.17 -0.04 0.93 0.71 1vh0B1 ILE 78 HD13 -0.09 0.02 -0.27 -0.04 0.88 0.51 1vh0B1 GLN 79 H -0.02 -0.02 -0.27 -0.55 8.47 7.62 1vh0B1 GLN 79 HA -0.02 0.19 0.65 -0.75 4.36 4.42 1vh0B1 GLN 79 HB2 -0.02 -0.05 0.00 -0.04 2.15 2.04 1vh0B1 GLN 79 HB3 -0.03 0.04 0.07 -0.04 2.02 2.06 1vh0B1 GLN 79 HG2 -0.02 0.04 -0.00 -0.04 2.40 2.37 1vh0B1 GLN 79 HG3 -0.02 -0.04 -0.15 -0.04 2.39 2.14 1vh0B1 GLN 79 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.88 1vh0B1 GLN 79 HE22 -0.02 0.04 -0.02 -0.04 7.69 7.65 1vh0B1 GLY 80 H -0.01 0.15 -0.53 -0.55 8.43 7.49 1vh0B1 GLY 80 HA2 -0.07 0.01 0.24 -0.51 4.01 3.68 1vh0B1 GLY 80 HA3 -0.03 -0.05 -0.10 -0.51 4.01 3.33 1vh0B1 LYS 81 H -0.14 1.48 0.43 -0.55 8.42 9.63 1vh0B1 LYS 81 HA -0.06 0.06 0.48 -0.75 4.32 4.05 1vh0B1 LYS 81 HB2 -0.30 0.01 0.20 -0.04 1.87 1.74 1vh0B1 LYS 81 HB3 -0.12 -0.05 0.15 -0.04 1.79 1.73 1vh0B1 LYS 81 HG2 0.04 -0.04 -0.13 -0.04 1.46 1.28 1vh0B1 LYS 81 HG3 -0.03 -0.02 0.05 -0.04 1.46 1.42 1vh0B1 LYS 81 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.61 1vh0B1 LYS 81 HD3 -0.11 0.01 0.03 -0.04 1.68 1.56 1vh0B1 LYS 81 HE2 -0.30 0.01 0.02 -0.04 2.99 2.68 1vh0B1 LYS 81 HE3 0.13 -0.03 -0.02 -0.04 2.99 3.04 1vh0B1 MET 82 H -0.02 0.15 0.18 -0.55 8.47 8.24 1vh0B1 MET 82 HA -0.03 0.36 0.97 -0.75 4.52 5.07 1vh0B1 MET 82 HB2 -0.02 -0.06 0.18 -0.04 2.15 2.21 1vh0B1 MET 82 HB3 -0.02 -0.01 -0.04 -0.04 2.03 1.92 1vh0B1 MET 82 HG2 -0.02 0.10 -0.20 -0.04 2.63 2.47 1vh0B1 MET 82 HG3 -0.02 0.11 -0.06 -0.04 2.56 2.56 1vh0B1 MET 82 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.03 1vh0B1 LEU 83 H -0.04 0.31 0.13 -0.55 8.37 8.22 1vh0B1 LEU 83 HA -0.01 0.09 0.72 -0.75 4.35 4.40 1vh0B1 LEU 83 HB2 -0.06 0.06 -0.05 -0.04 1.64 1.54 1vh0B1 LEU 83 HB3 -0.03 -0.13 -0.05 -0.04 1.64 1.38 1vh0B1 LEU 83 HG 0.14 0.05 -0.17 -0.04 1.64 1.62 1vh0B1 LEU 83 HD13 -0.01 0.01 -0.23 -0.04 0.93 0.65 1vh0B1 LEU 83 HD23 0.09 -0.00 -0.13 -0.04 0.89 0.81 1vh0B1 SER 84 H -0.03 0.01 0.17 -0.55 8.46 8.06 1vh0B1 SER 84 HA -0.04 0.21 0.45 -0.75 4.49 4.35 1vh0B1 SER 84 HB2 -0.03 -0.00 0.17 -0.04 3.95 4.06 1vh0B1 SER 84 HB3 -0.02 0.13 0.13 -0.04 3.93 4.13 1vh0B1 SER 85 H -0.04 0.17 0.14 -0.55 8.46 8.19 1vh0B1 SER 85 HA -0.06 0.18 0.39 -0.75 4.49 4.25 1vh0B1 SER 85 HB2 -0.02 -0.04 0.14 -0.04 3.95 3.98 1vh0B1 SER 85 HB3 -0.02 0.08 -0.01 -0.04 3.93 3.94 1vh0B1 GLU 86 H -0.03 0.04 -0.11 -0.55 8.60 7.94 1vh0B1 GLU 86 HA -0.04 0.16 0.31 -0.75 4.29 3.96 1vh0B1 GLU 86 HB2 -0.03 -0.06 0.11 -0.04 2.09 2.07 1vh0B1 GLU 86 HB3 -0.03 0.10 0.06 -0.04 1.99 2.07 1vh0B1 GLU 86 HG2 -0.02 0.08 0.02 -0.04 2.34 2.38 1vh0B1 GLU 86 HG3 -0.02 0.07 -0.00 -0.04 2.34 2.34 1vh0B1 GLY 87 H -0.04 -0.02 -0.24 -0.55 8.43 7.59 1vh0B1 GLY 87 HA2 -0.04 0.05 0.23 -0.51 4.01 3.74 1vh0B1 GLY 87 HA3 -0.03 -0.02 0.31 -0.51 4.01 3.76 1vh0B1 LEU 88 H -0.07 0.49 -0.32 -0.55 8.37 7.92 1vh0B1 LEU 88 HA -0.10 -0.00 0.35 -0.75 4.35 3.85 1vh0B1 LEU 88 HB2 -0.10 -0.01 0.00 -0.04 1.64 1.49 1vh0B1 LEU 88 HB3 -0.08 0.13 0.04 -0.04 1.64 1.69 1vh0B1 LEU 88 HG -0.06 0.02 -0.20 -0.04 1.64 1.36 1vh0B1 LEU 88 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.88 1vh0B1 LEU 88 HD23 -0.06 0.01 -0.10 -0.04 0.89 0.69 1vh0B1 ALA 89 H -0.08 0.45 -0.16 -0.55 8.40 8.06 1vh0B1 ALA 89 HA -0.16 0.09 0.63 -0.75 4.34 4.15 1vh0B1 ALA 89 HB3 -0.10 0.01 0.12 -0.04 1.41 1.40 1vh0B1 GLN 90 H -0.08 0.50 -0.07 -0.55 8.47 8.27 1vh0B1 GLN 90 HA -0.07 0.05 0.38 -0.75 4.36 3.96 1vh0B1 GLN 90 HB2 -0.05 0.02 0.01 -0.04 2.15 2.09 1vh0B1 GLN 90 HB3 -0.06 0.13 0.18 -0.04 2.02 2.23 1vh0B1 GLN 90 HG2 -0.04 -0.01 -0.05 -0.04 2.40 2.26 1vh0B1 GLN 90 HG3 -0.04 0.00 0.01 -0.04 2.39 2.32 1vh0B1 GLN 90 HE21 -0.02 -0.04 -0.03 -0.04 6.97 6.84 1vh0B1 GLN 90 HE22 -0.03 -0.02 -0.13 -0.04 7.69 7.47 1vh0B1 GLU 91 H -0.11 0.68 0.01 -0.55 8.60 8.64 1vh0B1 GLU 91 HA -0.11 -0.01 0.25 -0.75 4.29 3.66 1vh0B1 GLU 91 HB2 -0.20 0.05 0.14 -0.04 2.09 2.04 1vh0B1 GLU 91 HB3 -0.30 -0.00 -0.11 -0.04 1.99 1.53 1vh0B1 GLU 91 HG2 -0.11 0.02 0.02 -0.04 2.34 2.24 1vh0B1 GLU 91 HG3 -0.42 -0.03 -0.04 -0.04 2.34 1.81 1vh0B1 LEU 92 H -0.18 0.49 -0.24 -0.55 8.37 7.89 1vh0B1 LEU 92 HA -0.31 0.00 0.39 -0.75 4.35 3.67 1vh0B1 LEU 92 HB2 -0.29 0.13 0.10 -0.04 1.64 1.53 1vh0B1 LEU 92 HB3 -0.50 -0.01 0.01 -0.04 1.64 1.10 1vh0B1 LEU 92 HG -0.16 0.13 0.10 -0.04 1.64 1.68 1vh0B1 LEU 92 HD13 -0.05 -0.02 -0.03 -0.04 0.93 0.79 1vh0B1 LEU 92 HD23 -0.38 -0.03 -0.06 -0.04 0.89 0.38 1vh0B1 ASN 93 H -0.15 0.34 -0.39 -0.55 8.53 7.78 1vh0B1 ASN 93 HA -0.13 0.08 0.38 -0.75 4.76 4.33 1vh0B1 ASN 93 HB2 -0.12 0.14 0.10 -0.04 2.88 2.96 1vh0B1 ASN 93 HB3 -0.08 -0.07 0.14 -0.04 2.79 2.74 1vh0B1 ASN 93 HD21 -0.03 -0.03 -0.07 -0.04 7.03 6.86 1vh0B1 ASN 93 HD22 -0.04 -0.05 -0.11 -0.04 7.74 7.50 1vh0B1 GLN 94 H -0.07 0.62 0.02 -0.55 8.47 8.49 1vh0B1 GLN 94 HA -0.02 -0.01 0.48 -0.75 4.36 4.06 1vh0B1 GLN 94 HB2 -0.03 0.03 0.18 -0.04 2.15 2.27 1vh0B1 GLN 94 HB3 -0.04 0.07 0.24 -0.04 2.02 2.25 1vh0B1 GLN 94 HG2 -0.00 -0.01 0.01 -0.04 2.40 2.35 1vh0B1 GLN 94 HG3 -0.01 -0.05 0.06 -0.04 2.39 2.34 1vh0B1 GLN 94 HE21 0.01 -0.02 0.00 -0.04 6.97 6.92 1vh0B1 GLN 94 HE22 0.01 0.02 -0.09 -0.04 7.69 7.59 1vh0B1 ARG 95 H -0.03 0.52 -0.07 -0.55 8.46 8.34 1vh0B1 ARG 95 HA 0.06 -0.06 0.21 -0.75 4.34 3.80 1vh0B1 ARG 95 HB2 0.02 0.17 0.17 -0.04 1.90 2.22 1vh0B1 ARG 95 HB3 0.11 0.10 0.08 -0.04 1.80 2.05 1vh0B1 ARG 95 HG2 0.40 -0.01 -0.07 -0.04 1.67 1.95 1vh0B1 ARG 95 HG3 0.11 -0.04 0.03 -0.04 1.67 1.72 1vh0B1 ARG 95 HD2 0.36 -0.00 -0.07 -0.04 3.22 3.47 1vh0B1 ARG 95 HD3 0.22 -0.06 -0.04 -0.04 3.22 3.30 1vh0B1 MET 96 H 0.02 0.53 -0.27 -0.55 8.47 8.20 1vh0B1 MET 96 HA 0.27 0.31 0.39 -0.75 4.52 4.74 1vh0B1 MET 96 HB2 -0.02 0.06 0.21 -0.04 2.15 2.35 1vh0B1 MET 96 HB3 0.06 -0.07 0.01 -0.04 2.03 1.99 1vh0B1 MET 96 HG2 0.21 -0.02 0.06 -0.04 2.63 2.84 1vh0B1 MET 96 HG3 -0.10 -0.05 0.05 -0.04 2.56 2.43 1vh0B1 MET 96 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.04 1vh0B1 THR 97 H 0.02 0.59 -0.09 -0.55 8.28 8.25 1vh0B1 THR 97 HA 0.02 -0.02 0.47 -0.75 4.39 4.10 1vh0B1 THR 97 HB 0.00 0.13 0.31 -0.04 4.32 4.72 1vh0B1 THR 97 HG23 0.00 -0.05 0.04 -0.04 1.22 1.17 1vh0B1 GLN 98 H 0.03 0.45 -0.25 -0.55 8.47 8.15 1vh0B1 GLN 98 HA 0.01 0.04 0.12 -0.75 4.36 3.77 1vh0B1 GLN 98 HB2 0.02 0.08 0.09 -0.04 2.15 2.30 1vh0B1 GLN 98 HB3 0.01 -0.07 0.20 -0.04 2.02 2.11 1vh0B1 GLN 98 HG2 0.01 -0.05 -0.02 -0.04 2.40 2.30 1vh0B1 GLN 98 HG3 0.01 0.09 -0.00 -0.04 2.39 2.45 1vh0B1 GLN 98 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 1vh0B1 GLN 98 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1vh0B1 GLY 99 H 0.03 0.51 -0.33 -0.55 8.43 8.09 1vh0B1 GLY 99 HA2 0.01 -0.03 0.38 -0.51 4.01 3.86 1vh0B1 GLY 99 HA3 -0.00 0.08 0.87 -0.51 4.01 4.44 1vh0B1 GLN 100 H 0.01 0.28 -0.24 -0.55 8.47 7.98 1vh0B1 GLN 100 HA -0.15 -0.05 0.39 -0.75 4.36 3.80 1vh0B1 GLN 100 HB2 -0.02 0.05 -0.08 -0.04 2.15 2.06 1vh0B1 GLN 100 HB3 -0.59 -0.07 0.01 -0.04 2.02 1.33 1vh0B1 GLN 100 HG2 -0.15 -0.05 0.03 -0.04 2.40 2.19 1vh0B1 GLN 100 HG3 -0.09 0.01 0.01 -0.04 2.39 2.27 1vh0B1 GLN 100 HE21 0.02 -0.04 0.02 -0.04 6.97 6.94 1vh0B1 GLN 100 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.64 1vh0B1 SER 101 H -0.19 -0.05 0.22 -0.55 8.46 7.90 1vh0B1 SER 101 HA 0.17 0.23 0.88 -0.75 4.49 5.02 1vh0B1 SER 101 HB2 0.03 0.12 -0.03 -0.04 3.95 4.03 1vh0B1 SER 101 HB3 -0.02 -0.08 -0.01 -0.04 3.93 3.79 1vh0B1 ASP 102 H -0.36 0.02 0.06 -0.55 8.40 7.58 1vh0B1 ASP 102 HA 0.04 0.38 0.88 -0.75 4.63 5.18 1vh0B1 ASP 102 HB2 -0.02 0.01 0.08 -0.04 2.71 2.74 1vh0B1 ASP 102 HB3 -0.02 0.05 0.01 -0.04 2.70 2.70 1vh0B1 PHE 103 H 0.29 0.63 0.18 -0.55 8.34 8.89 1vh0B1 PHE 103 HA -0.09 0.16 0.75 -0.75 4.62 4.69 1vh0B1 PHE 103 HB2 0.03 -0.01 0.16 -0.04 3.15 3.29 1vh0B1 PHE 103 HB3 -0.28 -0.03 0.03 -0.04 3.06 2.73 1vh0B1 PHE 103 HD2 -0.03 0.09 -0.10 -0.04 7.28 7.19 1vh0B1 PHE 103 HE2 -0.02 0.03 -0.16 -0.04 7.38 7.19 1vh0B1 PHE 103 HZ -0.02 0.17 -0.30 -0.04 7.32 7.12 1vh0B1 VAL 104 H -0.09 0.61 0.14 -0.55 8.24 8.35 1vh0B1 VAL 104 HA 0.05 0.19 0.97 -0.75 4.13 4.59 1vh0B1 VAL 104 HB -0.03 -0.02 0.22 -0.04 2.12 2.24 1vh0B1 VAL 104 HG13 0.03 -0.02 -0.20 -0.04 0.97 0.74 1vh0B1 VAL 104 HG23 -0.02 0.02 -0.15 -0.04 0.95 0.75 1vh0B1 PHE 105 H 0.24 0.91 0.27 -0.55 8.34 9.21 1vh0B1 PHE 105 HA 0.10 0.27 1.01 -0.75 4.62 5.24 1vh0B1 PHE 105 HB2 0.07 0.03 0.18 -0.04 3.15 3.39 1vh0B1 PHE 105 HB3 0.07 -0.05 -0.07 -0.04 3.06 2.97 1vh0B1 PHE 105 HD2 0.13 0.03 -0.12 -0.04 7.28 7.28 1vh0B1 PHE 105 HE2 0.09 0.01 -0.10 -0.04 7.38 7.34 1vh0B1 PHE 105 HZ -0.01 0.03 -0.09 -0.04 7.32 7.21 1vh0B1 VAL 106 H 0.12 0.66 0.37 -0.55 8.24 8.84 1vh0B1 VAL 106 HA 0.09 0.48 1.42 -0.75 4.13 5.36 1vh0B1 VAL 106 HB 0.05 0.02 -0.13 -0.04 2.12 2.02 1vh0B1 VAL 106 HG13 0.05 -0.02 -0.03 -0.04 0.97 0.93 1vh0B1 VAL 106 HG23 0.03 -0.01 -0.18 -0.04 0.95 0.76 1vh0B1 ILE 107 H 0.05 0.93 0.43 -0.55 8.25 9.11 1vh0B1 ILE 107 HA 0.04 0.12 1.04 -0.75 4.18 4.62 1vh0B1 ILE 107 HB 0.01 -0.09 0.18 -0.04 1.89 1.95 1vh0B1 ILE 107 HG12 0.01 0.01 -0.21 -0.04 1.49 1.25 1vh0B1 ILE 107 HG13 0.04 0.08 -0.21 -0.04 1.21 1.09 1vh0B1 ILE 107 HG23 0.02 0.04 -0.06 -0.04 0.93 0.89 1vh0B1 ILE 107 HD13 -0.04 -0.01 -0.17 -0.04 0.88 0.62 1vh0B1 GLY 108 H 0.02 0.14 0.12 -0.55 8.43 8.15 1vh0B1 GLY 108 HA2 -0.02 0.08 0.17 -0.51 4.01 3.72 1vh0B1 GLY 108 HA3 -0.01 0.00 0.18 -0.51 4.01 3.68 1vh0B1 GLY 109 H -0.07 0.14 0.13 -0.55 8.43 8.09 1vh0B1 GLY 109 HA2 -0.52 0.23 0.68 -0.51 4.01 3.89 1vh0B1 GLY 109 HA3 -0.18 -0.01 0.38 -0.51 4.01 3.69 1vh0B1 SER 110 H -0.09 0.17 0.16 -0.55 8.46 8.15 1vh0B1 SER 110 HA 0.20 0.01 0.33 -0.75 4.49 4.28 1vh0B1 SER 110 HB2 0.05 0.02 -0.03 -0.04 3.95 3.96 1vh0B1 SER 110 HB3 0.09 0.05 0.02 -0.04 3.93 4.05 1vh0B1 ASN 111 H 0.01 0.02 -0.25 -0.55 8.53 7.76 1vh0B1 ASN 111 HA 0.02 0.18 0.70 -0.75 4.76 4.90 1vh0B1 ASN 111 HB2 0.01 -0.02 0.05 -0.04 2.88 2.88 1vh0B1 ASN 111 HB3 0.02 -0.01 0.11 -0.04 2.79 2.86 1vh0B1 ASN 111 HD21 0.02 0.10 -0.02 -0.04 7.03 7.09 1vh0B1 ASN 111 HD22 0.01 -0.02 0.01 -0.04 7.74 7.69 1vh0B1 GLY 112 H 0.01 0.61 -0.32 -0.55 8.43 8.19 1vh0B1 GLY 112 HA2 0.01 0.03 0.30 -0.51 4.01 3.84 1vh0B1 GLY 112 HA3 0.01 0.14 0.79 -0.51 4.01 4.44 1vh0B1 LEU 113 H 0.01 0.18 0.15 -0.55 8.37 8.16 1vh0B1 LEU 113 HA 0.03 0.14 0.97 -0.75 4.35 4.73 1vh0B1 LEU 113 HB2 0.02 0.01 0.07 -0.04 1.64 1.69 1vh0B1 LEU 113 HB3 0.04 0.02 -0.03 -0.04 1.64 1.63 1vh0B1 LEU 113 HG 0.02 -0.11 -0.07 -0.04 1.64 1.43 1vh0B1 LEU 113 HD13 0.03 0.04 -0.05 -0.04 0.93 0.91 1vh0B1 LEU 113 HD23 0.02 0.01 -0.11 -0.04 0.89 0.78 1vh0B1 HIS 114 H 0.13 0.16 0.13 -0.55 8.41 8.28 1vh0B1 HIS 114 HA -0.00 0.14 0.32 -0.75 4.63 4.33 1vh0B1 HIS 114 HB2 -0.00 0.24 -0.25 -0.04 3.26 3.20 1vh0B1 HIS 114 HB3 -0.00 -0.10 -0.01 -0.04 3.20 3.05 1vh0B1 HIS 114 HD2 -0.00 0.06 0.00 -0.04 6.97 6.99 1vh0B1 HIS 114 HE1 -0.00 0.12 0.00 -0.04 7.75 7.83 1vh0B1 LYS 115 H -1.04 0.17 0.15 -0.55 8.42 7.14 1vh0B1 LYS 115 HA -0.12 0.13 0.11 -0.75 4.32 3.69 1vh0B1 LYS 115 HB2 -0.12 0.08 0.03 -0.04 1.87 1.82 1vh0B1 LYS 115 HB3 -0.23 0.04 0.09 -0.04 1.79 1.65 1vh0B1 LYS 115 HG2 -0.81 -0.12 0.07 -0.04 1.46 0.57 1vh0B1 LYS 115 HG3 -0.12 0.06 -0.20 -0.04 1.46 1.16 1vh0B1 LYS 115 HD2 -0.07 0.06 -0.04 -0.04 1.69 1.60 1vh0B1 LYS 115 HD3 -0.14 0.02 0.00 -0.04 1.68 1.52 1vh0B1 LYS 115 HE2 -0.03 -0.00 -0.01 -0.04 2.99 2.91 1vh0B1 LYS 115 HE3 -0.04 0.04 -0.01 -0.04 2.99 2.94 1vh0B1 ASP 116 H 0.41 0.01 -0.24 -0.55 8.40 8.04 1vh0B1 ASP 116 HA 0.09 0.14 0.43 -0.75 4.63 4.53 1vh0B1 ASP 116 HB2 0.32 -0.12 -0.02 -0.04 2.71 2.85 1vh0B1 ASP 116 HB3 0.09 0.13 -0.11 -0.04 2.70 2.76 1vh0B1 VAL 117 H 0.13 0.11 -0.29 -0.55 8.24 7.63 1vh0B1 VAL 117 HA 0.03 0.15 0.50 -0.75 4.13 4.06 1vh0B1 VAL 117 HB 0.05 0.04 0.09 -0.04 2.12 2.25 1vh0B1 VAL 117 HG13 0.03 0.02 -0.08 -0.04 0.97 0.89 1vh0B1 VAL 117 HG23 0.05 -0.02 0.01 -0.04 0.95 0.96 1vh0B1 LEU 118 H 0.01 0.33 -0.15 -0.55 8.37 8.01 1vh0B1 LEU 118 HA 0.01 -0.02 0.02 -0.75 4.35 3.60 1vh0B1 LEU 118 HB2 -0.02 0.08 -0.03 -0.04 1.64 1.63 1vh0B1 LEU 118 HB3 -0.02 -0.01 -0.02 -0.04 1.64 1.56 1vh0B1 LEU 118 HG -0.02 0.11 -0.15 -0.04 1.64 1.53 1vh0B1 LEU 118 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.79 1vh0B1 LEU 118 HD23 0.00 -0.04 -0.10 -0.04 0.89 0.72 1vh0B1 GLN 119 H 0.01 0.37 -0.40 -0.55 8.47 7.89 1vh0B1 GLN 119 HA -0.00 0.04 0.58 -0.75 4.36 4.22 1vh0B1 GLN 119 HB2 0.02 -0.00 0.14 -0.04 2.15 2.26 1vh0B1 GLN 119 HB3 0.00 -0.01 0.01 -0.04 2.02 1.98 1vh0B1 GLN 119 HG2 -0.01 -0.02 0.03 -0.04 2.40 2.36 1vh0B1 GLN 119 HG3 -0.01 0.13 0.03 -0.04 2.39 2.49 1vh0B1 GLN 119 HE21 -0.00 -0.03 -0.04 -0.04 6.97 6.85 1vh0B1 GLN 119 HE22 -0.02 -0.04 -0.07 -0.04 7.69 7.52 1vh0B1 ARG 120 H 0.02 0.43 -0.07 -0.55 8.46 8.28 1vh0B1 ARG 120 HA 0.01 0.02 0.43 -0.75 4.34 4.05 1vh0B1 ARG 120 HB2 0.01 -0.06 0.11 -0.04 1.90 1.93 1vh0B1 ARG 120 HB3 0.02 0.05 0.16 -0.04 1.80 1.99 1vh0B1 ARG 120 HG2 0.01 -0.06 -0.05 -0.04 1.67 1.52 1vh0B1 ARG 120 HG3 0.00 -0.04 -0.24 -0.04 1.67 1.36 1vh0B1 ARG 120 HD2 0.00 0.03 0.12 -0.04 3.22 3.32 1vh0B1 ARG 120 HD3 0.00 -0.05 0.01 -0.04 3.22 3.15 1vh0B1 SER 121 H 0.01 0.26 -0.60 -0.55 8.46 7.58 1vh0B1 SER 121 HA 0.02 -0.04 0.32 -0.75 4.49 4.03 1vh0B1 SER 121 HB2 0.02 -0.09 -0.12 -0.04 3.95 3.72 1vh0B1 SER 121 HB3 0.01 0.16 -0.04 -0.04 3.93 4.02 1vh0B1 ASN 122 H 0.03 0.25 0.40 -0.55 8.53 8.66 1vh0B1 ASN 122 HA 0.04 0.14 0.50 -0.75 4.76 4.69 1vh0B1 ASN 122 HB2 0.03 -0.04 0.32 -0.04 2.88 3.15 1vh0B1 ASN 122 HB3 0.05 -0.03 0.16 -0.04 2.79 2.94 1vh0B1 ASN 122 HD21 0.00 0.05 -0.02 -0.04 7.03 7.03 1vh0B1 ASN 122 HD22 0.02 -0.01 0.02 -0.04 7.74 7.73 1vh0B1 TYR 123 H 0.10 0.20 0.01 -0.55 8.29 8.05 1vh0B1 TYR 123 HA 0.00 0.07 0.63 -0.75 4.56 4.51 1vh0B1 TYR 123 HB2 0.01 0.12 -0.32 -0.04 3.06 2.83 1vh0B1 TYR 123 HB3 0.00 -0.08 0.04 -0.04 2.98 2.90 1vh0B1 TYR 123 HD2 0.02 0.02 -0.17 -0.04 7.15 6.98 1vh0B1 TYR 123 HE2 0.00 -0.01 -0.06 -0.04 6.85 6.73 1vh0B1 ALA 124 H -0.34 0.20 0.12 -0.55 8.40 7.83 1vh0B1 ALA 124 HA 0.00 0.19 0.86 -0.75 4.34 4.64 1vh0B1 ALA 124 HB3 -0.10 0.01 0.13 -0.04 1.41 1.41 1vh0B1 LEU 125 H 0.14 0.72 0.31 -0.55 8.37 8.99 1vh0B1 LEU 125 HA 0.13 0.20 0.85 -0.75 4.35 4.79 1vh0B1 LEU 125 HB2 0.33 -0.01 -0.03 -0.04 1.64 1.89 1vh0B1 LEU 125 HB3 0.27 -0.07 0.08 -0.04 1.64 1.88 1vh0B1 LEU 125 HG 0.23 -0.01 -0.10 -0.04 1.64 1.71 1vh0B1 LEU 125 HD13 0.32 -0.02 -0.16 -0.04 0.93 1.04 1vh0B1 LEU 125 HD23 -0.04 0.03 -0.16 -0.04 0.89 0.67 1vh0B1 SER 126 H 0.02 0.79 -0.12 -0.55 8.46 8.60 1vh0B1 SER 126 HA 0.11 0.09 0.83 -0.75 4.49 4.76 1vh0B1 SER 126 HB2 0.00 0.05 -0.32 -0.04 3.95 3.64 1vh0B1 SER 126 HB3 -0.00 0.01 -0.41 -0.04 3.93 3.49 1vh0B1 PHE 127 H 0.29 0.10 0.08 -0.55 8.34 8.25 1vh0B1 PHE 127 HA 0.04 0.19 0.64 -0.75 4.62 4.74 1vh0B1 PHE 127 HB2 0.02 -0.04 0.05 -0.04 3.15 3.15 1vh0B1 PHE 127 HB3 0.16 -0.02 0.00 -0.04 3.06 3.16 1vh0B1 PHE 127 HD2 0.07 -0.02 -0.09 -0.04 7.28 7.20 1vh0B1 PHE 127 HE2 0.02 0.03 -0.08 -0.04 7.38 7.30 1vh0B1 PHE 127 HZ -0.08 0.04 -0.06 -0.04 7.32 7.17 1vh0B1 SER 128 H 0.01 0.26 -0.02 -0.55 8.46 8.16 1vh0B1 SER 128 HA 0.01 0.11 0.56 -0.75 4.49 4.41 1vh0B1 SER 128 HB2 0.01 0.14 -0.54 -0.04 3.95 3.52 1vh0B1 SER 128 HB3 -0.56 0.14 -0.22 -0.04 3.93 3.26 1vh0B1 LYS 129 H -0.03 0.09 0.16 -0.55 8.42 8.09 1vh0B1 LYS 129 HA -0.05 0.23 0.71 -0.75 4.32 4.46 1vh0B1 LYS 129 HB2 -0.01 -0.05 0.12 -0.04 1.87 1.88 1vh0B1 LYS 129 HB3 -0.02 -0.01 0.06 -0.04 1.79 1.77 1vh0B1 LYS 129 HG2 -0.02 0.10 0.03 -0.04 1.46 1.52 1vh0B1 LYS 129 HG3 -0.02 -0.00 -0.03 -0.04 1.46 1.38 1vh0B1 LYS 129 HD2 -0.01 0.03 0.00 -0.04 1.69 1.67 1vh0B1 LYS 129 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1vh0B1 LYS 129 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.92 1vh0B1 LYS 129 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 1vh0B1 MET 130 H -0.11 -0.09 -0.02 -0.55 8.47 7.70 1vh0B1 MET 130 HA -0.05 0.14 0.47 -0.75 4.52 4.32 1vh0B1 MET 130 HB2 -0.00 -0.02 -0.11 -0.04 2.15 1.99 1vh0B1 MET 130 HB3 0.07 0.05 0.00 -0.04 2.03 2.11 1vh0B1 MET 130 HG2 0.04 0.04 -0.01 -0.04 2.63 2.65 1vh0B1 MET 130 HG3 0.02 -0.10 -0.02 -0.04 2.56 2.42 1vh0B1 MET 130 HE3 0.06 0.00 -0.01 -0.04 2.10 2.11 1vh0B1 THR 131 H -0.03 0.13 0.10 -0.55 8.28 7.93 1vh0B1 THR 131 HA -0.18 0.14 0.65 -0.75 4.39 4.25 1vh0B1 THR 131 HB 0.02 -0.03 0.07 -0.04 4.32 4.34 1vh0B1 THR 131 HG23 0.01 0.00 -0.15 -0.04 1.22 1.04 1vh0B1 PHE 132 H -0.11 0.22 0.09 -0.55 8.34 7.97 1vh0B1 PHE 132 HA -0.03 0.19 0.77 -0.75 4.62 4.79 1vh0B1 PHE 132 HB2 -0.09 -0.02 -0.01 -0.04 3.15 2.99 1vh0B1 PHE 132 HB3 -0.11 -0.00 -0.02 -0.04 3.06 2.89 1vh0B1 PHE 132 HD2 -0.05 0.10 -0.25 -0.04 7.28 7.03 1vh0B1 PHE 132 HE2 0.04 0.02 -0.18 -0.04 7.38 7.22 1vh0B1 PHE 132 HZ 0.04 0.02 -0.13 -0.04 7.32 7.21 1vh0B1 PRO 133 HA -0.00 0.13 0.57 -0.51 4.44 4.63 1vh0B1 PRO 133 HB2 -0.13 -0.10 -0.02 -0.04 2.28 1.98 1vh0B1 PRO 133 HB3 -0.01 0.12 0.11 -0.04 2.02 2.19 1vh0B1 PRO 133 HG2 -0.06 -0.16 0.11 -0.04 2.03 1.87 1vh0B1 PRO 133 HG3 0.06 0.11 0.08 -0.04 2.03 2.24 1vh0B1 PRO 133 HD2 0.05 0.09 0.21 -0.04 3.68 4.00 1vh0B1 PRO 133 HD3 0.09 0.25 0.12 -0.04 3.65 4.07 1vh0B1 HIS 134 H -0.05 0.18 0.09 -0.55 8.41 8.09 1vh0B1 HIS 134 HA -0.06 0.08 0.12 -0.75 4.63 4.02 1vh0B1 HIS 134 HB2 -0.04 0.14 0.06 -0.04 3.26 3.38 1vh0B1 HIS 134 HB3 -0.02 0.10 0.05 -0.04 3.20 3.29 1vh0B1 HIS 134 HD2 0.01 0.02 -0.04 -0.04 6.97 6.91 1vh0B1 HIS 134 HE1 0.01 0.06 0.06 -0.04 7.75 7.83 1vh0B1 GLN 135 H -0.62 0.04 -0.19 -0.55 8.47 7.16 1vh0B1 GLN 135 HA -0.16 0.17 0.33 -0.75 4.36 3.95 1vh0B1 GLN 135 HB2 -0.22 -0.07 0.13 -0.04 2.15 1.95 1vh0B1 GLN 135 HB3 -0.39 -0.02 0.03 -0.04 2.02 1.60 1vh0B1 GLN 135 HG2 0.04 0.18 0.08 -0.04 2.40 2.65 1vh0B1 GLN 135 HG3 -0.14 0.00 0.09 -0.04 2.39 2.30 1vh0B1 GLN 135 HE21 0.44 -0.03 0.05 -0.04 6.97 7.40 1vh0B1 GLN 135 HE22 0.29 0.01 0.04 -0.04 7.69 7.99 1vh0B1 MET 136 H -0.47 0.16 -0.11 -0.55 8.47 7.50 1vh0B1 MET 136 HA -1.53 0.00 0.31 -0.75 4.52 2.54 1vh0B1 MET 136 HB2 -0.62 -0.05 0.10 -0.04 2.15 1.53 1vh0B1 MET 136 HB3 -0.31 0.12 0.10 -0.04 2.03 1.89 1vh0B1 MET 136 HG2 -0.42 0.00 -0.19 -0.04 2.63 1.98 1vh0B1 MET 136 HG3 -0.56 -0.02 0.04 -0.04 2.56 1.97 1vh0B1 MET 136 HE3 0.23 -0.01 0.00 -0.04 2.10 2.29 1vh0B1 MET 137 H -0.24 0.42 -0.42 -0.55 8.47 7.69 1vh0B1 MET 137 HA -0.17 -0.00 0.30 -0.75 4.52 3.89 1vh0B1 MET 137 HB2 -0.02 -0.01 -0.20 -0.04 2.15 1.88 1vh0B1 MET 137 HB3 -0.08 0.19 -0.03 -0.04 2.03 2.07 1vh0B1 MET 137 HG2 -0.05 0.01 -0.08 -0.04 2.63 2.46 1vh0B1 MET 137 HG3 -0.17 0.02 -0.12 -0.04 2.56 2.24 1vh0B1 MET 137 HE3 -0.76 -0.00 -0.03 -0.04 2.10 1.27 1vh0B1 ARG 138 H -0.25 0.49 -0.38 -0.55 8.46 7.77 1vh0B1 ARG 138 HA -0.13 0.06 0.37 -0.75 4.34 3.88 1vh0B1 ARG 138 HB2 -0.09 0.09 0.08 -0.04 1.90 1.93 1vh0B1 ARG 138 HB3 -0.14 0.01 0.00 -0.04 1.80 1.63 1vh0B1 ARG 138 HG2 -0.04 -0.04 -0.13 -0.04 1.67 1.42 1vh0B1 ARG 138 HG3 -0.03 0.01 -0.05 -0.04 1.67 1.56 1vh0B1 ARG 138 HD2 -0.01 -0.06 -0.11 -0.04 3.22 3.00 1vh0B1 ARG 138 HD3 0.00 0.03 -0.10 -0.04 3.22 3.11 1vh0B1 VAL 139 H -0.32 0.29 -0.08 -0.55 8.24 7.58 1vh0B1 VAL 139 HA -0.05 0.08 0.60 -0.75 4.13 4.00 1vh0B1 VAL 139 HB -0.26 0.08 0.14 -0.04 2.12 2.04 1vh0B1 VAL 139 HG13 0.16 -0.01 -0.10 -0.04 0.97 0.98 1vh0B1 VAL 139 HG23 0.01 0.02 0.05 -0.04 0.95 0.99 1vh0B1 VAL 140 H -0.27 0.59 -0.09 -0.55 8.24 7.92 1vh0B1 VAL 140 HA -0.16 0.01 0.29 -0.75 4.13 3.51 1vh0B1 VAL 140 HB -0.26 0.07 0.03 -0.04 2.12 1.92 1vh0B1 VAL 140 HG13 -0.09 -0.00 -0.17 -0.04 0.97 0.66 1vh0B1 VAL 140 HG23 -0.24 0.00 -0.03 -0.04 0.95 0.64 1vh0B1 LEU 141 H -0.27 0.46 -0.31 -0.55 8.37 7.71 1vh0B1 LEU 141 HA -0.26 0.04 0.59 -0.75 4.35 3.97 1vh0B1 LEU 141 HB2 -0.35 0.01 0.06 -0.04 1.64 1.31 1vh0B1 LEU 141 HB3 -0.19 0.07 0.13 -0.04 1.64 1.60 1vh0B1 LEU 141 HG -0.24 0.01 -0.41 -0.04 1.64 0.97 1vh0B1 LEU 141 HD13 -0.37 -0.02 -0.07 -0.04 0.93 0.42 1vh0B1 LEU 141 HD23 -0.05 -0.00 -0.13 -0.04 0.89 0.67 1vh0B1 ILE 142 H -0.15 0.49 -0.14 -0.55 8.25 7.91 1vh0B1 ILE 142 HA -0.09 0.04 0.34 -0.75 4.18 3.72 1vh0B1 ILE 142 HB -0.05 0.05 0.10 -0.04 1.89 1.95 1vh0B1 ILE 142 HG12 0.03 -0.01 -0.09 -0.04 1.49 1.38 1vh0B1 ILE 142 HG13 -0.01 -0.01 -0.01 -0.04 1.21 1.14 1vh0B1 ILE 142 HG23 -0.02 0.02 0.04 -0.04 0.93 0.92 1vh0B1 ILE 142 HD13 0.04 0.02 -0.10 -0.04 0.88 0.80 1vh0B1 GLU 143 H -0.26 0.46 -0.33 -0.55 8.60 7.93 1vh0B1 GLU 143 HA -0.58 0.06 0.45 -0.75 4.29 3.47 1vh0B1 GLU 143 HB2 -0.76 0.04 0.07 -0.04 2.09 1.39 1vh0B1 GLU 143 HB3 -0.22 0.06 0.09 -0.04 1.99 1.88 1vh0B1 GLU 143 HG2 -0.34 -0.00 0.04 -0.04 2.34 2.00 1vh0B1 GLU 143 HG3 -0.19 -0.03 -0.02 -0.04 2.34 2.06 1vh0B1 GLN 144 H -0.04 0.48 -0.23 -0.55 8.47 8.14 1vh0B1 GLN 144 HA 0.05 -0.04 0.34 -0.75 4.36 3.96 1vh0B1 GLN 144 HB2 0.27 0.06 0.14 -0.04 2.15 2.58 1vh0B1 GLN 144 HB3 0.23 0.13 0.09 -0.04 2.02 2.43 1vh0B1 GLN 144 HG2 -0.05 0.01 -0.04 -0.04 2.40 2.27 1vh0B1 GLN 144 HG3 0.00 -0.02 -0.02 -0.04 2.39 2.32 1vh0B1 GLN 144 HE21 0.06 -0.05 -0.01 -0.04 6.97 6.92 1vh0B1 GLN 144 HE22 0.14 0.09 0.02 -0.04 7.69 7.89 1vh0B1 VAL 145 H -0.04 0.36 -0.37 -0.55 8.24 7.63 1vh0B1 VAL 145 HA -0.01 0.07 0.52 -0.75 4.13 3.96 1vh0B1 VAL 145 HB -0.02 0.06 -0.00 -0.04 2.12 2.12 1vh0B1 VAL 145 HG13 0.25 0.00 -0.12 -0.04 0.97 1.06 1vh0B1 VAL 145 HG23 -0.35 0.07 -0.10 -0.04 0.95 0.52 1vh0B1 TYR 146 H 0.09 0.49 -0.07 -0.55 8.29 8.24 1vh0B1 TYR 146 HA -0.15 0.08 0.51 -0.75 4.56 4.24 1vh0B1 TYR 146 HB2 -0.05 0.08 0.14 -0.04 3.06 3.18 1vh0B1 TYR 146 HB3 -0.09 0.13 0.24 -0.04 2.98 3.22 1vh0B1 TYR 146 HD2 -0.21 0.03 -0.04 -0.04 7.15 6.89 1vh0B1 TYR 146 HE2 -0.33 0.05 -0.04 -0.04 6.85 6.49 1vh0B1 ARG 147 H 0.02 0.61 -0.16 -0.55 8.46 8.38 1vh0B1 ARG 147 HA -0.28 -0.02 0.20 -0.75 4.34 3.49 1vh0B1 ARG 147 HB2 0.21 0.03 0.05 -0.04 1.90 2.15 1vh0B1 ARG 147 HB3 0.04 0.12 0.12 -0.04 1.80 2.04 1vh0B1 ARG 147 HG2 0.04 -0.01 -0.16 -0.04 1.67 1.49 1vh0B1 ARG 147 HG3 0.20 -0.06 -0.01 -0.04 1.67 1.77 1vh0B1 ARG 147 HD2 0.05 0.01 -0.01 -0.04 3.22 3.22 1vh0B1 ARG 147 HD3 0.04 -0.08 -0.02 -0.04 3.22 3.12 1vh0B1 ALA 148 H -0.02 0.43 -0.40 -0.55 8.40 7.86 1vh0B1 ALA 148 HA -0.09 -0.07 0.33 -0.75 4.34 3.76 1vh0B1 ALA 148 HB3 -0.09 0.00 0.07 -0.04 1.41 1.36 1vh0B1 PHE 149 H 0.04 0.51 -0.34 -0.55 8.34 8.00 1vh0B1 PHE 149 HA -0.12 0.03 0.30 -0.75 4.62 4.08 1vh0B1 PHE 149 HB2 -0.33 0.09 0.20 -0.04 3.15 3.07 1vh0B1 PHE 149 HB3 -0.39 -0.02 0.06 -0.04 3.06 2.68 1vh0B1 PHE 149 HD2 0.02 0.13 -0.02 -0.04 7.28 7.37 1vh0B1 PHE 149 HE2 0.05 0.01 -0.05 -0.04 7.38 7.35 1vh0B1 PHE 149 HZ 0.05 -0.02 -0.11 -0.04 7.32 7.20 1vh0B1 LYS 150 H -0.38 0.52 -0.04 -0.55 8.42 7.97 1vh0B1 LYS 150 HA -0.17 0.03 0.34 -0.75 4.32 3.77 1vh0B1 LYS 150 HB2 -0.38 -0.01 0.06 -0.04 1.87 1.50 1vh0B1 LYS 150 HB3 -0.21 0.10 -0.07 -0.04 1.79 1.58 1vh0B1 LYS 150 HG2 -0.74 -0.02 -0.05 -0.04 1.46 0.62 1vh0B1 LYS 150 HG3 -1.40 0.12 -0.06 -0.04 1.46 0.07 1vh0B1 LYS 150 HD2 -1.21 -0.02 -0.07 -0.04 1.69 0.35 1vh0B1 LYS 150 HD3 -0.80 -0.05 -0.08 -0.04 1.68 0.72 1vh0B1 LYS 150 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 1vh0B1 LYS 150 HE3 0.04 -0.04 -0.04 -0.04 2.99 2.90 1vh0B1 ILE 151 H -0.11 0.60 -0.14 -0.55 8.25 8.05 1vh0B1 ILE 151 HA -0.03 -0.00 0.36 -0.75 4.18 3.76 1vh0B1 ILE 151 HB -0.07 0.15 0.10 -0.04 1.89 2.03 1vh0B1 ILE 151 HG12 -0.01 -0.07 -0.05 -0.04 1.49 1.33 1vh0B1 ILE 151 HG13 -0.02 0.23 0.00 -0.04 1.21 1.38 1vh0B1 ILE 151 HG23 -0.05 -0.03 -0.14 -0.04 0.93 0.67 1vh0B1 ILE 151 HD13 -0.02 -0.03 -0.19 -0.04 0.88 0.60 1vh0B1 MET 152 H -0.11 0.59 -0.15 -0.55 8.47 8.25 1vh0B1 MET 152 HA -0.08 -0.05 0.34 -0.75 4.52 3.98 1vh0B1 MET 152 HB2 -0.18 0.11 0.17 -0.04 2.15 2.21 1vh0B1 MET 152 HB3 -0.12 -0.05 0.08 -0.04 2.03 1.90 1vh0B1 MET 152 HG2 -0.16 -0.12 0.03 -0.04 2.63 2.34 1vh0B1 MET 152 HG3 -0.26 0.24 0.10 -0.04 2.56 2.61 1vh0B1 MET 152 HE3 -0.78 0.00 -0.10 -0.04 2.10 1.18 1vh0B1 ARG 153 H -0.00 0.38 -0.38 -0.55 8.46 7.90 1vh0B1 ARG 153 HA 0.03 0.11 0.55 -0.75 4.34 4.27 1vh0B1 ARG 153 HB2 0.13 0.11 0.11 -0.04 1.90 2.22 1vh0B1 ARG 153 HB3 0.11 -0.09 0.12 -0.04 1.80 1.90 1vh0B1 ARG 153 HG2 0.09 -0.03 -0.03 -0.04 1.67 1.66 1vh0B1 ARG 153 HG3 0.14 0.04 -0.05 -0.04 1.67 1.76 1vh0B1 ARG 153 HD2 0.49 0.03 -0.02 -0.04 3.22 3.67 1vh0B1 ARG 153 HD3 0.16 -0.07 0.01 -0.04 3.22 3.28 1vh0B1 GLY 154 H -0.01 0.47 -0.44 -0.55 8.43 7.90 1vh0B1 GLY 154 HA2 0.00 -0.03 0.28 -0.51 4.01 3.75 1vh0B1 GLY 154 HA3 0.01 -0.03 0.36 -0.51 4.01 3.84 1vh0B1 GLU 155 H 0.02 0.52 -0.22 -0.55 8.60 8.37 1vh0B1 GLU 155 HA 0.04 0.04 0.68 -0.75 4.29 4.29 1vh0B1 GLU 155 HB2 0.01 -0.04 0.05 -0.04 2.09 2.07 1vh0B1 GLU 155 HB3 0.06 -0.01 -0.07 -0.04 1.99 1.93 1vh0B1 GLU 155 HG2 0.07 0.00 -0.08 -0.04 2.34 2.29 1vh0B1 GLU 155 HG3 0.09 0.05 -0.14 -0.04 2.34 2.29 1vh0B1 ALA 156 H 0.04 0.12 0.12 -0.55 8.40 8.14 1vh0B1 ALA 156 HA 0.05 -0.05 0.25 -0.75 4.34 3.84 1vh0B1 ALA 156 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 1vh0B1 TYR 157 H 0.09 0.02 0.05 -0.55 8.29 7.89 1vh0B1 TYR 157 HA 0.01 0.11 0.20 -0.75 4.56 4.12 1vh0B1 TYR 157 HB2 -0.08 0.21 -0.14 -0.04 3.06 3.01 1vh0B1 TYR 157 HB3 -0.08 0.01 -0.06 -0.04 2.98 2.82 1vh0B1 TYR 157 HD2 -0.01 0.02 0.01 -0.04 7.15 7.13 1vh0B1 TYR 157 HE2 0.13 -0.02 -0.03 -0.04 6.85 6.89