============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 13 0.840 14.853 11.193 20.910 -99.200 -91.000 HIS 19 0.900 11.354 22.334 21.076 -99.200 -91.000 PHE 38 1.000 12.803 22.356 -2.127 -99.200 -91.000 HIS 50 0.900 10.801 11.117 18.717 -99.200 -91.000 PHE 93 1.000 19.623 11.992 18.075 -99.200 -91.000 PHE 102 1.000 28.908 12.358 12.131 -99.200 -91.000 HIS 122 0.900 31.273 26.766 -2.343 -99.200 -91.000 PHE 130 1.000 24.559 22.287 5.842 -99.200 -91.000 PHE 139 1.000 30.038 22.609 0.144 -99.200 -91.000 PHE 141 1.000 35.062 23.865 -0.475 -99.200 -91.000 HIS 163 0.900 34.163 22.079 16.871 -99.200 -91.000 TYR 185 0.840 16.664 22.082 21.732 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vhqB1 LYS 5 HA 0.01 -0.06 0.21 -0.75 4.32 3.73 1vhqB1 LYS 5 HB2 0.01 -0.04 -0.02 -0.04 1.87 1.78 1vhqB1 LYS 5 HB3 0.02 -0.01 -0.07 -0.04 1.79 1.68 1vhqB1 LYS 5 HG2 0.01 -0.03 0.05 -0.04 1.46 1.44 1vhqB1 LYS 5 HG3 0.01 0.08 0.01 -0.04 1.46 1.51 1vhqB1 LYS 5 HD2 0.01 0.06 0.03 -0.04 1.69 1.74 1vhqB1 LYS 5 HD3 0.01 -0.07 0.05 -0.04 1.68 1.63 1vhqB1 LYS 5 HE2 0.01 -0.08 0.03 -0.04 2.99 2.91 1vhqB1 LYS 5 HE3 0.01 0.14 0.03 -0.04 2.99 3.13 1vhqB1 LYS 6 H 0.02 0.14 0.10 -0.55 8.42 8.13 1vhqB1 LYS 6 HA 0.02 0.25 0.89 -0.75 4.32 4.72 1vhqB1 LYS 6 HB2 0.04 -0.03 0.23 -0.04 1.87 2.07 1vhqB1 LYS 6 HB3 0.04 0.01 0.07 -0.04 1.79 1.87 1vhqB1 LYS 6 HG2 0.02 -0.03 -0.03 -0.04 1.46 1.38 1vhqB1 LYS 6 HG3 0.02 -0.01 -0.26 -0.04 1.46 1.17 1vhqB1 LYS 6 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.59 1vhqB1 LYS 6 HD3 0.03 0.03 -0.02 -0.04 1.68 1.68 1vhqB1 LYS 6 HE2 0.04 0.28 0.11 -0.04 2.99 3.39 1vhqB1 LYS 6 HE3 0.03 -0.09 0.00 -0.04 2.99 2.89 1vhqB1 ILE 7 H 0.02 0.79 0.24 -0.55 8.25 8.75 1vhqB1 ILE 7 HA 0.04 0.17 0.92 -0.75 4.18 4.56 1vhqB1 ILE 7 HB 0.02 -0.07 0.03 -0.04 1.89 1.82 1vhqB1 ILE 7 HG12 0.02 0.05 -0.29 -0.04 1.49 1.22 1vhqB1 ILE 7 HG13 0.01 -0.02 -0.19 -0.04 1.21 0.97 1vhqB1 ILE 7 HG23 0.02 0.01 -0.25 -0.04 0.93 0.67 1vhqB1 ILE 7 HD13 0.02 0.03 -0.32 -0.04 0.88 0.57 1vhqB1 GLY 8 H 0.07 0.64 0.29 -0.55 8.43 8.89 1vhqB1 GLY 8 HA2 0.17 0.34 0.74 -0.51 4.01 4.75 1vhqB1 GLY 8 HA3 0.18 -0.00 0.41 -0.51 4.01 4.08 1vhqB1 VAL 9 H 0.09 0.55 0.30 -0.55 8.24 8.62 1vhqB1 VAL 9 HA 0.01 0.32 0.85 -0.75 4.13 4.56 1vhqB1 VAL 9 HB -0.01 -0.08 0.05 -0.04 2.12 2.03 1vhqB1 VAL 9 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.78 1vhqB1 VAL 9 HG23 0.00 0.04 -0.22 -0.04 0.95 0.73 1vhqB1 ILE 10 H -0.02 0.58 0.29 -0.55 8.25 8.56 1vhqB1 ILE 10 HA 0.10 0.24 1.12 -0.75 4.18 4.87 1vhqB1 ILE 10 HB -0.05 -0.00 0.15 -0.04 1.89 1.94 1vhqB1 ILE 10 HG12 -0.01 0.07 -0.15 -0.04 1.49 1.36 1vhqB1 ILE 10 HG13 -0.02 0.02 -0.09 -0.04 1.21 1.08 1vhqB1 ILE 10 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.82 1vhqB1 ILE 10 HD13 0.12 0.00 -0.26 -0.04 0.88 0.71 1vhqB1 LEU 11 H 0.05 0.76 0.44 -0.55 8.37 9.06 1vhqB1 LEU 11 HA 0.01 0.14 0.84 -0.75 4.35 4.59 1vhqB1 LEU 11 HB2 0.02 0.03 -0.03 -0.04 1.64 1.62 1vhqB1 LEU 11 HB3 0.01 -0.15 0.12 -0.04 1.64 1.58 1vhqB1 LEU 11 HG 0.00 0.12 -0.20 -0.04 1.64 1.52 1vhqB1 LEU 11 HD13 -0.01 0.00 -0.07 -0.04 0.93 0.81 1vhqB1 LEU 11 HD23 0.00 0.03 -0.12 -0.04 0.89 0.76 1vhqB1 SER 12 H 0.02 0.04 0.16 -0.55 8.46 8.13 1vhqB1 SER 12 HA 0.03 0.26 0.83 -0.75 4.49 4.86 1vhqB1 SER 12 HB2 0.05 0.06 -0.14 -0.04 3.95 3.87 1vhqB1 SER 12 HB3 0.04 0.15 -0.45 -0.04 3.93 3.62 1vhqB1 GLY 13 H 0.02 0.25 0.19 -0.55 8.43 8.34 1vhqB1 GLY 13 HA2 0.01 0.17 0.33 -0.51 4.01 4.01 1vhqB1 GLY 13 HA3 0.02 0.24 0.83 -0.51 4.01 4.60 1vhqB1 CYS 14 H -0.01 0.25 -0.03 -0.55 8.50 8.16 1vhqB1 CYS 14 HA -0.03 0.16 0.74 -0.75 4.58 4.69 1vhqB1 CYS 14 HB2 -0.03 0.18 -0.29 -0.04 2.97 2.80 1vhqB1 CYS 14 HB3 -0.04 -0.01 0.14 -0.04 2.97 3.01 1vhqB1 GLY 15 H -0.05 0.53 -0.12 -0.55 8.43 8.25 1vhqB1 GLY 15 HA2 -0.19 -0.07 0.37 -0.51 4.01 3.61 1vhqB1 GLY 15 HA3 -0.29 0.21 0.70 -0.51 4.01 4.12 1vhqB1 VAL 16 H -0.20 0.15 0.15 -0.55 8.24 7.78 1vhqB1 VAL 16 HA -0.09 0.01 0.23 -0.75 4.13 3.52 1vhqB1 VAL 16 HB -0.33 -0.08 0.20 -0.04 2.12 1.87 1vhqB1 VAL 16 HG13 -0.93 0.03 0.09 -0.04 0.97 0.12 1vhqB1 VAL 16 HG23 -0.27 0.03 -0.02 -0.04 0.95 0.65 1vhqB1 TYR 17 H -0.32 0.10 -0.22 -0.55 8.29 7.30 1vhqB1 TYR 17 HA -0.92 0.16 0.59 -0.75 4.56 3.64 1vhqB1 TYR 17 HB2 -0.67 -0.02 -0.12 -0.04 3.06 2.21 1vhqB1 TYR 17 HB3 -0.44 0.11 -0.01 -0.04 2.98 2.60 1vhqB1 TYR 17 HD2 -1.34 0.01 -0.13 -0.04 7.15 5.65 1vhqB1 TYR 17 HE2 -0.29 0.10 0.01 -0.04 6.85 6.63 1vhqB1 ASP 18 H 0.13 0.16 -0.29 -0.55 8.40 7.85 1vhqB1 ASP 18 HA 0.11 0.30 0.86 -0.75 4.63 5.15 1vhqB1 ASP 18 HB2 0.08 0.18 0.11 -0.04 2.71 3.03 1vhqB1 ASP 18 HB3 0.09 -0.01 -0.27 -0.04 2.70 2.48 1vhqB1 GLY 19 H 0.08 0.36 -0.09 -0.55 8.43 8.23 1vhqB1 GLY 19 HA2 0.06 0.38 0.06 -0.51 4.01 4.00 1vhqB1 GLY 19 HA3 0.03 -0.21 0.18 -0.51 4.01 3.51 1vhqB1 SER 20 H 0.02 0.20 -0.33 -0.55 8.46 7.80 1vhqB1 SER 20 HA 0.04 0.41 0.60 -0.75 4.49 4.79 1vhqB1 SER 20 HB2 0.01 0.08 0.07 -0.04 3.95 4.07 1vhqB1 SER 20 HB3 0.02 0.10 -0.07 -0.04 3.93 3.94 1vhqB1 GLU 21 H 0.04 0.61 -0.00 -0.55 8.60 8.70 1vhqB1 GLU 21 HA -0.09 -0.08 0.46 -0.75 4.29 3.83 1vhqB1 GLU 21 HB2 0.06 0.10 -0.14 -0.04 2.09 2.08 1vhqB1 GLU 21 HB3 0.07 -0.10 0.09 -0.04 1.99 2.00 1vhqB1 GLU 21 HG2 -0.10 0.06 0.13 -0.04 2.34 2.39 1vhqB1 GLU 21 HG3 0.08 0.07 0.08 -0.04 2.34 2.53 1vhqB1 ILE 22 H -0.10 0.08 0.22 -0.55 8.25 7.89 1vhqB1 ILE 22 HA 0.01 0.16 0.41 -0.75 4.18 4.00 1vhqB1 ILE 22 HB -0.04 -0.06 0.12 -0.04 1.89 1.87 1vhqB1 ILE 22 HG12 -0.04 0.08 -0.02 -0.04 1.49 1.46 1vhqB1 ILE 22 HG13 -0.08 -0.08 0.03 -0.04 1.21 1.03 1vhqB1 ILE 22 HG23 0.05 0.04 -0.13 -0.04 0.93 0.85 1vhqB1 ILE 22 HD13 -0.10 0.05 -0.09 -0.04 0.88 0.70 1vhqB1 HIS 23 H 0.01 0.06 -0.07 -0.55 8.41 7.86 1vhqB1 HIS 23 HA 0.03 0.16 0.51 -0.75 4.63 4.58 1vhqB1 HIS 23 HB2 0.24 -0.07 0.03 -0.04 3.26 3.42 1vhqB1 HIS 23 HB3 0.19 0.06 -0.04 -0.04 3.20 3.36 1vhqB1 HIS 23 HD2 -0.02 -0.03 -0.06 -0.04 6.97 6.81 1vhqB1 HIS 23 HE1 0.02 0.04 0.00 -0.04 7.75 7.77 1vhqB1 GLU 24 H 0.18 -0.01 -0.31 -0.55 8.60 7.91 1vhqB1 GLU 24 HA 0.12 0.10 0.33 -0.75 4.29 4.09 1vhqB1 GLU 24 HB2 0.09 0.05 0.05 -0.04 2.09 2.25 1vhqB1 GLU 24 HB3 0.08 0.08 0.02 -0.04 1.99 2.13 1vhqB1 GLU 24 HG2 0.18 0.07 0.02 -0.04 2.34 2.56 1vhqB1 GLU 24 HG3 0.31 -0.11 0.04 -0.04 2.34 2.54 1vhqB1 ALA 25 H 0.06 0.52 -0.19 -0.55 8.40 8.24 1vhqB1 ALA 25 HA 0.02 0.09 0.43 -0.75 4.34 4.13 1vhqB1 ALA 25 HB3 0.02 0.01 0.04 -0.04 1.41 1.43 1vhqB1 VAL 26 H 0.04 0.48 -0.09 -0.55 8.24 8.13 1vhqB1 VAL 26 HA 0.01 0.10 0.43 -0.75 4.13 3.91 1vhqB1 VAL 26 HB 0.03 0.01 0.18 -0.04 2.12 2.30 1vhqB1 VAL 26 HG13 -0.01 -0.00 -0.05 -0.04 0.97 0.87 1vhqB1 VAL 26 HG23 0.01 0.03 0.08 -0.04 0.95 1.04 1vhqB1 LEU 27 H 0.05 0.57 -0.16 -0.55 8.37 8.28 1vhqB1 LEU 27 HA 0.01 0.02 0.33 -0.75 4.35 3.96 1vhqB1 LEU 27 HB2 0.04 0.05 0.06 -0.04 1.64 1.75 1vhqB1 LEU 27 HB3 0.02 -0.02 -0.03 -0.04 1.64 1.57 1vhqB1 LEU 27 HG 0.03 0.09 0.06 -0.04 1.64 1.78 1vhqB1 LEU 27 HD13 0.05 -0.05 -0.16 -0.04 0.93 0.73 1vhqB1 LEU 27 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 1vhqB1 THR 28 H 0.02 0.46 -0.29 -0.55 8.28 7.92 1vhqB1 THR 28 HA 0.01 0.03 0.45 -0.75 4.39 4.13 1vhqB1 THR 28 HB 0.01 0.13 0.15 -0.04 4.32 4.57 1vhqB1 THR 28 HG23 0.00 0.00 -0.14 -0.04 1.22 1.04 1vhqB1 LEU 29 H 0.01 0.51 -0.10 -0.55 8.37 8.24 1vhqB1 LEU 29 HA -0.00 0.04 0.39 -0.75 4.35 4.03 1vhqB1 LEU 29 HB2 -0.00 0.06 0.15 -0.04 1.64 1.81 1vhqB1 LEU 29 HB3 -0.01 -0.02 0.03 -0.04 1.64 1.61 1vhqB1 LEU 29 HG -0.00 0.14 0.05 -0.04 1.64 1.79 1vhqB1 LEU 29 HD13 -0.01 -0.03 -0.09 -0.04 0.93 0.76 1vhqB1 LEU 29 HD23 -0.02 -0.00 -0.05 -0.04 0.89 0.78 1vhqB1 LEU 30 H 0.00 0.53 -0.17 -0.55 8.37 8.18 1vhqB1 LEU 30 HA -0.00 0.02 0.39 -0.75 4.35 4.00 1vhqB1 LEU 30 HB2 -0.01 0.00 0.09 -0.04 1.64 1.68 1vhqB1 LEU 30 HB3 -0.00 0.09 0.15 -0.04 1.64 1.84 1vhqB1 LEU 30 HG -0.00 0.02 -0.24 -0.04 1.64 1.38 1vhqB1 LEU 30 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 1vhqB1 LEU 30 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.78 1vhqB1 ALA 31 H 0.00 0.54 -0.14 -0.55 8.40 8.25 1vhqB1 ALA 31 HA -0.00 -0.01 0.39 -0.75 4.34 3.97 1vhqB1 ALA 31 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 1vhqB1 ILE 32 H 0.00 0.55 -0.18 -0.55 8.25 8.07 1vhqB1 ILE 32 HA 0.00 0.04 0.42 -0.75 4.18 3.89 1vhqB1 ILE 32 HB -0.00 0.05 0.08 -0.04 1.89 1.98 1vhqB1 ILE 32 HG12 0.01 0.01 -0.10 -0.04 1.49 1.36 1vhqB1 ILE 32 HG13 0.00 0.04 -0.00 -0.04 1.21 1.21 1vhqB1 ILE 32 HG23 0.00 0.03 -0.42 -0.04 0.93 0.50 1vhqB1 ILE 32 HD13 0.00 -0.03 -0.18 -0.04 0.88 0.64 1vhqB1 SER 33 H -0.00 0.55 -0.11 -0.55 8.46 8.34 1vhqB1 SER 33 HA -0.00 0.18 0.46 -0.75 4.49 4.37 1vhqB1 SER 33 HB2 -0.01 0.01 0.12 -0.04 3.95 4.04 1vhqB1 SER 33 HB3 -0.01 0.04 0.13 -0.04 3.93 4.06 1vhqB1 ARG 34 H -0.00 0.71 0.01 -0.55 8.46 8.63 1vhqB1 ARG 34 HA -0.00 -0.02 0.57 -0.75 4.34 4.13 1vhqB1 ARG 34 HB2 -0.00 0.10 0.13 -0.04 1.90 2.09 1vhqB1 ARG 34 HB3 -0.00 -0.04 -0.05 -0.04 1.80 1.67 1vhqB1 ARG 34 HG2 -0.00 -0.04 0.07 -0.04 1.67 1.65 1vhqB1 ARG 34 HG3 -0.00 0.03 0.04 -0.04 1.67 1.69 1vhqB1 ARG 34 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.14 1vhqB1 ARG 34 HD3 -0.00 -0.09 -0.03 -0.04 3.22 3.06 1vhqB1 SER 35 H 0.00 0.40 -0.47 -0.55 8.46 7.85 1vhqB1 SER 35 HA 0.00 0.03 0.53 -0.75 4.49 4.29 1vhqB1 SER 35 HB2 0.00 0.13 0.07 -0.04 3.95 4.11 1vhqB1 SER 35 HB3 0.00 -0.04 0.08 -0.04 3.93 3.93 1vhqB1 GLY 36 H -0.00 0.39 -0.44 -0.55 8.43 7.83 1vhqB1 GLY 36 HA2 -0.00 -0.00 0.33 -0.51 4.01 3.83 1vhqB1 GLY 36 HA3 0.00 -0.02 0.35 -0.51 4.01 3.84 1vhqB1 ALA 37 H 0.00 0.30 -0.13 -0.55 8.40 8.03 1vhqB1 ALA 37 HA 0.00 0.28 0.87 -0.75 4.34 4.73 1vhqB1 ALA 37 HB3 0.01 -0.01 -0.04 -0.04 1.41 1.32 1vhqB1 GLN 38 H 0.01 0.84 0.32 -0.55 8.47 9.08 1vhqB1 GLN 38 HA -0.01 0.08 0.74 -0.75 4.36 4.43 1vhqB1 GLN 38 HB2 -0.00 0.01 0.01 -0.04 2.15 2.13 1vhqB1 GLN 38 HB3 0.00 0.05 0.16 -0.04 2.02 2.20 1vhqB1 GLN 38 HG2 -0.01 -0.00 -0.49 -0.04 2.40 1.85 1vhqB1 GLN 38 HG3 -0.01 -0.02 -0.03 -0.04 2.39 2.29 1vhqB1 GLN 38 HE21 -0.01 -0.05 -0.04 -0.04 6.97 6.83 1vhqB1 GLN 38 HE22 -0.02 0.04 -0.06 -0.04 7.69 7.60 1vhqB1 ALA 39 H -0.01 0.13 0.13 -0.55 8.40 8.10 1vhqB1 ALA 39 HA -0.00 0.28 0.82 -0.75 4.34 4.69 1vhqB1 ALA 39 HB3 -0.02 -0.02 0.05 -0.04 1.41 1.38 1vhqB1 VAL 40 H -0.01 0.78 0.17 -0.55 8.24 8.64 1vhqB1 VAL 40 HA -0.14 0.10 0.74 -0.75 4.13 4.07 1vhqB1 VAL 40 HB 0.08 -0.03 0.01 -0.04 2.12 2.14 1vhqB1 VAL 40 HG13 -0.19 -0.00 -0.14 -0.04 0.97 0.60 1vhqB1 VAL 40 HG23 0.01 0.03 -0.22 -0.04 0.95 0.74 1vhqB1 CYS 41 H -0.25 0.24 0.06 -0.55 8.50 8.00 1vhqB1 CYS 41 HA -0.13 0.23 1.00 -0.75 4.58 4.93 1vhqB1 CYS 41 HB2 -0.15 0.24 0.23 -0.04 2.97 3.25 1vhqB1 CYS 41 HB3 -0.08 -0.07 0.06 -0.04 2.97 2.84 1vhqB1 PHE 42 H 0.06 0.71 0.47 -0.55 8.34 9.03 1vhqB1 PHE 42 HA -0.00 0.25 0.90 -0.75 4.62 5.01 1vhqB1 PHE 42 HB2 -0.01 -0.01 -0.15 -0.04 3.15 2.94 1vhqB1 PHE 42 HB3 -0.00 -0.13 -0.19 -0.04 3.06 2.69 1vhqB1 PHE 42 HD2 -0.00 0.06 -0.27 -0.04 7.28 7.02 1vhqB1 PHE 42 HE2 0.00 0.04 -0.26 -0.04 7.38 7.12 1vhqB1 PHE 42 HZ 0.00 0.03 -0.16 -0.04 7.32 7.15 1vhqB1 ALA 43 H 0.17 0.43 0.21 -0.55 8.40 8.66 1vhqB1 ALA 43 HA 0.07 0.30 0.84 -0.75 4.34 4.79 1vhqB1 ALA 43 HB3 0.04 -0.02 -0.26 -0.04 1.41 1.12 1vhqB1 PRO 44 HA 0.03 -0.11 0.58 -0.51 4.44 4.43 1vhqB1 PRO 44 HB2 0.02 0.06 0.01 -0.04 2.28 2.33 1vhqB1 PRO 44 HB3 0.02 0.01 0.13 -0.04 2.02 2.15 1vhqB1 PRO 44 HG2 0.03 -0.02 0.11 -0.04 2.03 2.11 1vhqB1 PRO 44 HG3 0.03 0.18 0.10 -0.04 2.03 2.30 1vhqB1 PRO 44 HD2 0.04 0.26 0.29 -0.04 3.68 4.22 1vhqB1 PRO 44 HD3 0.04 0.19 0.21 -0.04 3.65 4.05 1vhqB1 ASP 45 H 0.03 0.11 0.18 -0.55 8.40 8.16 1vhqB1 ASP 45 HA 0.02 -0.01 0.77 -0.75 4.63 4.66 1vhqB1 ASP 45 HB2 0.03 -0.00 0.19 -0.04 2.71 2.89 1vhqB1 ASP 45 HB3 0.02 0.02 0.30 -0.04 2.70 3.00 1vhqB1 LYS 46 H 0.02 0.37 0.13 -0.55 8.42 8.39 1vhqB1 LYS 46 HA 0.01 0.12 0.30 -0.75 4.32 3.99 1vhqB1 LYS 46 HB2 0.01 0.01 0.16 -0.04 1.87 2.02 1vhqB1 LYS 46 HB3 0.02 0.07 -0.03 -0.04 1.79 1.80 1vhqB1 LYS 46 HG2 0.02 -0.10 -0.15 -0.04 1.46 1.19 1vhqB1 LYS 46 HG3 0.02 0.24 -0.21 -0.04 1.46 1.47 1vhqB1 LYS 46 HD2 0.02 0.03 -0.01 -0.04 1.69 1.68 1vhqB1 LYS 46 HD3 0.02 -0.13 -0.09 -0.04 1.68 1.43 1vhqB1 LYS 46 HE2 0.02 -0.04 0.06 -0.04 2.99 2.99 1vhqB1 LYS 46 HE3 0.02 0.05 0.06 -0.04 2.99 3.08 1vhqB1 GLN 47 H 0.01 0.17 0.14 -0.55 8.47 8.25 1vhqB1 GLN 47 HA 0.02 -0.02 0.63 -0.75 4.36 4.23 1vhqB1 GLN 47 HB2 0.01 -0.07 0.11 -0.04 2.15 2.16 1vhqB1 GLN 47 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 1vhqB1 GLN 47 HG2 0.02 0.32 0.01 -0.04 2.40 2.71 1vhqB1 GLN 47 HG3 0.01 -0.09 0.01 -0.04 2.39 2.28 1vhqB1 GLN 47 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 1vhqB1 GLN 47 HE22 0.01 0.15 -0.02 -0.04 7.69 7.79 1vhqB1 GLN 48 H 0.02 0.67 0.48 -0.55 8.47 9.09 1vhqB1 GLN 48 HA 0.03 0.06 0.58 -0.75 4.36 4.28 1vhqB1 GLN 48 HB2 0.03 -0.05 0.14 -0.04 2.15 2.22 1vhqB1 GLN 48 HB3 0.04 0.09 0.14 -0.04 2.02 2.24 1vhqB1 GLN 48 HG2 0.03 0.09 0.14 -0.04 2.40 2.63 1vhqB1 GLN 48 HG3 0.02 -0.14 -0.16 -0.04 2.39 2.08 1vhqB1 GLN 48 HE21 0.04 -0.17 0.04 -0.04 6.97 6.84 1vhqB1 GLN 48 HE22 0.04 0.45 0.18 -0.04 7.69 8.32 1vhqB1 VAL 49 H 0.04 0.13 0.17 -0.55 8.24 8.04 1vhqB1 VAL 49 HA 0.02 0.11 0.35 -0.75 4.13 3.85 1vhqB1 VAL 49 HB 0.03 -0.02 0.12 -0.04 2.12 2.21 1vhqB1 VAL 49 HG13 0.03 0.02 0.08 -0.04 0.97 1.06 1vhqB1 VAL 49 HG23 0.05 -0.01 0.01 -0.04 0.95 0.95 1vhqB1 ASP 50 H 0.04 0.16 -0.12 -0.55 8.40 7.93 1vhqB1 ASP 50 HA 0.02 0.17 0.43 -0.75 4.63 4.49 1vhqB1 ASP 50 HB2 0.02 -0.06 0.09 -0.04 2.71 2.72 1vhqB1 ASP 50 HB3 0.02 0.18 -0.08 -0.04 2.70 2.78 1vhqB1 VAL 51 H 0.02 0.28 0.12 -0.55 8.24 8.11 1vhqB1 VAL 51 HA 0.05 0.12 0.82 -0.75 4.13 4.37 1vhqB1 VAL 51 HB 0.02 0.06 0.10 -0.04 2.12 2.26 1vhqB1 VAL 51 HG13 0.04 -0.01 -0.21 -0.04 0.97 0.75 1vhqB1 VAL 51 HG23 0.02 -0.00 -0.28 -0.04 0.95 0.65 1vhqB1 ILE 52 H 0.11 0.10 -0.06 -0.55 8.25 7.85 1vhqB1 ILE 52 HA 0.01 0.30 0.94 -0.75 4.18 4.67 1vhqB1 ILE 52 HB 0.00 -0.17 -0.17 -0.04 1.89 1.51 1vhqB1 ILE 52 HG12 0.03 -0.08 -0.42 -0.04 1.49 0.98 1vhqB1 ILE 52 HG13 -0.04 0.11 -0.25 -0.04 1.21 0.99 1vhqB1 ILE 52 HG23 -0.22 0.02 -0.49 -0.04 0.93 0.20 1vhqB1 ILE 52 HD13 -0.04 0.06 -0.26 -0.04 0.88 0.60 1vhqB1 ASN 53 H 0.00 0.91 0.20 -0.55 8.53 9.09 1vhqB1 ASN 53 HA 0.10 0.08 0.58 -0.75 4.76 4.77 1vhqB1 ASN 53 HB2 0.02 0.17 0.10 -0.04 2.88 3.13 1vhqB1 ASN 53 HB3 -0.00 -0.06 0.26 -0.04 2.79 2.94 1vhqB1 ASN 53 HD21 0.01 0.02 0.01 -0.04 7.03 7.04 1vhqB1 ASN 53 HD22 0.01 0.13 0.01 -0.04 7.74 7.85 1vhqB1 HIS 54 H 0.31 0.24 0.14 -0.55 8.41 8.55 1vhqB1 HIS 54 HA 0.24 0.12 0.41 -0.75 4.63 4.65 1vhqB1 HIS 54 HB2 -0.01 0.03 0.06 -0.04 3.26 3.31 1vhqB1 HIS 54 HB3 -0.01 0.02 0.06 -0.04 3.20 3.23 1vhqB1 HIS 54 HD2 -0.53 -0.00 0.04 -0.04 6.97 6.43 1vhqB1 HIS 54 HE1 0.00 0.01 -0.10 -0.04 7.75 7.62 1vhqB1 LEU 55 H 0.09 -0.00 -0.30 -0.55 8.37 7.61 1vhqB1 LEU 55 HA 0.05 0.17 0.68 -0.75 4.35 4.49 1vhqB1 LEU 55 HB2 0.04 -0.03 0.08 -0.04 1.64 1.69 1vhqB1 LEU 55 HB3 0.03 -0.03 0.09 -0.04 1.64 1.69 1vhqB1 LEU 55 HG 0.02 0.05 -0.03 -0.04 1.64 1.63 1vhqB1 LEU 55 HD13 0.02 0.01 0.05 -0.04 0.93 0.97 1vhqB1 LEU 55 HD23 0.01 0.00 -0.00 -0.04 0.89 0.86 1vhqB1 THR 56 H 0.01 -0.02 -0.11 -0.55 8.28 7.61 1vhqB1 THR 56 HA -0.02 0.27 0.62 -0.75 4.39 4.51 1vhqB1 THR 56 HB -0.02 0.06 0.08 -0.04 4.32 4.39 1vhqB1 THR 56 HG23 -0.00 -0.00 -0.07 -0.04 1.22 1.10 1vhqB1 GLY 57 H -0.07 0.51 0.08 -0.55 8.43 8.40 1vhqB1 GLY 57 HA2 -0.40 -0.03 0.26 -0.51 4.01 3.33 1vhqB1 GLY 57 HA3 -0.25 0.12 0.51 -0.51 4.01 3.89 1vhqB1 GLU 58 H -0.07 -0.04 -0.25 -0.55 8.60 7.69 1vhqB1 GLU 58 HA -0.08 0.19 0.81 -0.75 4.29 4.46 1vhqB1 GLU 58 HB2 -0.03 -0.07 0.05 -0.04 2.09 2.00 1vhqB1 GLU 58 HB3 -0.03 0.09 0.07 -0.04 1.99 2.08 1vhqB1 GLU 58 HG2 -0.05 0.04 -0.08 -0.04 2.34 2.21 1vhqB1 GLU 58 HG3 -0.06 0.07 -0.24 -0.04 2.34 2.07 1vhqB1 ALA 59 H -0.04 0.14 0.12 -0.55 8.40 8.07 1vhqB1 ALA 59 HA -0.01 0.19 0.51 -0.75 4.34 4.27 1vhqB1 ALA 59 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 1vhqB1 THR 61 HA 0.00 -0.03 0.22 -0.75 4.39 3.83 1vhqB1 THR 61 HB 0.00 -0.00 0.08 -0.04 4.32 4.36 1vhqB1 THR 61 HG23 0.00 -0.01 0.12 -0.04 1.22 1.29 1vhqB1 GLU 62 H 0.01 0.26 0.23 -0.55 8.60 8.55 1vhqB1 GLU 62 HA 0.01 0.11 0.57 -0.75 4.29 4.23 1vhqB1 GLU 62 HB2 0.01 -0.03 0.11 -0.04 2.09 2.14 1vhqB1 GLU 62 HB3 0.01 0.10 -0.04 -0.04 1.99 2.02 1vhqB1 GLU 62 HG2 0.01 0.05 -0.13 -0.04 2.34 2.22 1vhqB1 GLU 62 HG3 0.01 -0.06 -0.24 -0.04 2.34 2.02 1vhqB1 THR 63 H 0.01 0.20 0.16 -0.55 8.28 8.10 1vhqB1 THR 63 HA 0.01 0.25 0.91 -0.75 4.39 4.80 1vhqB1 THR 63 HB 0.01 0.01 0.06 -0.04 4.32 4.35 1vhqB1 THR 63 HG23 0.01 0.02 -0.15 -0.04 1.22 1.06 1vhqB1 ARG 64 H 0.02 0.33 0.17 -0.55 8.46 8.43 1vhqB1 ARG 64 HA 0.01 0.15 0.68 -0.75 4.34 4.43 1vhqB1 ARG 64 HB2 0.02 0.02 -0.01 -0.04 1.90 1.88 1vhqB1 ARG 64 HB3 0.01 -0.01 0.03 -0.04 1.80 1.79 1vhqB1 ARG 64 HG2 0.01 0.08 0.01 -0.04 1.67 1.73 1vhqB1 ARG 64 HG3 0.01 -0.03 -0.51 -0.04 1.67 1.10 1vhqB1 ARG 64 HD2 0.02 -0.03 -0.07 -0.04 3.22 3.10 1vhqB1 ARG 64 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 1vhqB1 ASN 65 H 0.01 0.18 0.14 -0.55 8.53 8.31 1vhqB1 ASN 65 HA 0.01 0.18 0.75 -0.75 4.76 4.95 1vhqB1 ASN 65 HB2 0.01 0.10 0.01 -0.04 2.88 2.96 1vhqB1 ASN 65 HB3 0.01 -0.06 0.13 -0.04 2.79 2.82 1vhqB1 ASN 65 HD21 0.01 -0.02 -0.16 -0.04 7.03 6.82 1vhqB1 ASN 65 HD22 0.01 0.06 -0.17 -0.04 7.74 7.59 1vhqB1 VAL 66 H 0.02 0.84 0.35 -0.55 8.24 8.90 1vhqB1 VAL 66 HA 0.02 0.00 0.30 -0.75 4.13 3.70 1vhqB1 VAL 66 HB 0.02 0.10 0.25 -0.04 2.12 2.45 1vhqB1 VAL 66 HG13 0.03 -0.03 -0.29 -0.04 0.97 0.64 1vhqB1 VAL 66 HG23 0.03 0.05 -0.02 -0.04 0.95 0.97 1vhqB1 LEU 67 H 0.02 0.17 -0.04 -0.55 8.37 7.97 1vhqB1 LEU 67 HA 0.02 0.08 0.33 -0.75 4.35 4.03 1vhqB1 LEU 67 HB2 0.03 0.15 -0.26 -0.04 1.64 1.52 1vhqB1 LEU 67 HB3 0.02 -0.09 0.01 -0.04 1.64 1.54 1vhqB1 LEU 67 HG 0.01 0.02 -0.40 -0.04 1.64 1.23 1vhqB1 LEU 67 HD13 0.02 0.04 -0.31 -0.04 0.93 0.64 1vhqB1 LEU 67 HD23 0.02 0.00 -0.10 -0.04 0.89 0.77 1vhqB1 ILE 68 H 0.01 0.05 -0.25 -0.55 8.25 7.51 1vhqB1 ILE 68 HA 0.00 0.11 0.32 -0.75 4.18 3.85 1vhqB1 ILE 68 HB 0.00 -0.02 0.10 -0.04 1.89 1.94 1vhqB1 ILE 68 HG12 0.00 0.08 -0.00 -0.04 1.49 1.53 1vhqB1 ILE 68 HG13 0.01 -0.09 -0.00 -0.04 1.21 1.08 1vhqB1 ILE 68 HG23 -0.00 0.02 -0.11 -0.04 0.93 0.80 1vhqB1 ILE 68 HD13 0.00 0.00 0.00 -0.04 0.88 0.85 1vhqB1 GLU 69 H 0.00 0.51 -0.20 -0.55 8.60 8.37 1vhqB1 GLU 69 HA -0.01 0.09 0.50 -0.75 4.29 4.12 1vhqB1 GLU 69 HB2 0.00 0.04 0.08 -0.04 2.09 2.16 1vhqB1 GLU 69 HB3 -0.01 -0.08 0.04 -0.04 1.99 1.89 1vhqB1 GLU 69 HG2 0.00 0.13 0.03 -0.04 2.34 2.47 1vhqB1 GLU 69 HG3 0.00 -0.02 -0.02 -0.04 2.34 2.26 1vhqB1 ALA 70 H 0.00 0.65 -0.16 -0.55 8.40 8.34 1vhqB1 ALA 70 HA -0.01 0.03 0.20 -0.75 4.34 3.81 1vhqB1 ALA 70 HB3 0.01 -0.01 -0.02 -0.04 1.41 1.34 1vhqB1 ALA 71 H -0.01 0.48 -0.51 -0.55 8.40 7.81 1vhqB1 ALA 71 HA -0.02 0.03 0.18 -0.75 4.34 3.78 1vhqB1 ALA 71 HB3 -0.01 0.06 0.01 -0.04 1.41 1.43 1vhqB1 ARG 72 H -0.02 0.51 -0.41 -0.55 8.46 7.99 1vhqB1 ARG 72 HA -0.02 0.04 0.43 -0.75 4.34 4.04 1vhqB1 ARG 72 HB2 -0.02 0.03 0.11 -0.04 1.90 1.98 1vhqB1 ARG 72 HB3 -0.02 -0.05 0.04 -0.04 1.80 1.73 1vhqB1 ARG 72 HG2 -0.02 -0.03 0.03 -0.04 1.67 1.62 1vhqB1 ARG 72 HG3 -0.02 0.11 0.11 -0.04 1.67 1.84 1vhqB1 ARG 72 HD2 -0.03 -0.01 0.10 -0.04 3.22 3.25 1vhqB1 ARG 72 HD3 -0.03 -0.04 0.04 -0.04 3.22 3.14 1vhqB1 ILE 73 H -0.02 0.31 -0.18 -0.55 8.25 7.82 1vhqB1 ILE 73 HA -0.01 0.02 0.35 -0.75 4.18 3.78 1vhqB1 ILE 73 HB -0.01 0.20 0.13 -0.04 1.89 2.17 1vhqB1 ILE 73 HG12 -0.01 -0.05 0.04 -0.04 1.49 1.43 1vhqB1 ILE 73 HG13 -0.02 -0.03 0.05 -0.04 1.21 1.16 1vhqB1 ILE 73 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.74 1vhqB1 ILE 73 HD13 -0.01 -0.02 0.06 -0.04 0.88 0.88 1vhqB1 THR 74 H -0.02 0.20 -0.38 -0.55 8.28 7.52 1vhqB1 THR 74 HA -0.02 0.20 0.66 -0.75 4.39 4.47 1vhqB1 THR 74 HB -0.05 0.18 0.05 -0.04 4.32 4.46 1vhqB1 THR 74 HG23 -0.04 -0.01 -0.14 -0.04 1.22 1.00 1vhqB1 ARG 75 H -0.02 0.34 -0.35 -0.55 8.46 7.88 1vhqB1 ARG 75 HA -0.02 0.02 0.32 -0.75 4.34 3.90 1vhqB1 ARG 75 HB2 -0.02 0.15 -0.21 -0.04 1.90 1.78 1vhqB1 ARG 75 HB3 -0.02 -0.04 0.19 -0.04 1.80 1.90 1vhqB1 ARG 75 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.61 1vhqB1 ARG 75 HG3 -0.02 0.06 -0.12 -0.04 1.67 1.55 1vhqB1 ARG 75 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 1vhqB1 ARG 75 HD3 -0.02 0.04 -0.07 -0.04 3.22 3.13 1vhqB1 GLY 76 H -0.02 0.48 -0.19 -0.55 8.43 8.15 1vhqB1 GLY 76 HA2 -0.02 -0.08 0.28 -0.51 4.01 3.68 1vhqB1 GLY 76 HA3 -0.02 0.08 0.46 -0.51 4.01 4.03 1vhqB1 GLU 77 H -0.03 0.61 -0.54 -0.55 8.60 8.10 1vhqB1 GLU 77 HA -0.05 0.09 0.64 -0.75 4.29 4.21 1vhqB1 GLU 77 HB2 -0.05 0.05 0.23 -0.04 2.09 2.27 1vhqB1 GLU 77 HB3 -0.06 -0.02 0.12 -0.04 1.99 1.99 1vhqB1 GLU 77 HG2 -0.03 -0.04 -0.03 -0.04 2.34 2.19 1vhqB1 GLU 77 HG3 -0.03 0.17 0.01 -0.04 2.34 2.45 1vhqB1 ILE 78 H -0.06 0.55 0.13 -0.55 8.25 8.32 1vhqB1 ILE 78 HA -0.18 0.24 0.52 -0.75 4.18 4.01 1vhqB1 ILE 78 HB -0.06 0.01 -0.47 -0.04 1.89 1.33 1vhqB1 ILE 78 HG12 -0.03 0.00 -0.23 -0.04 1.49 1.19 1vhqB1 ILE 78 HG13 -0.11 0.08 -0.44 -0.04 1.21 0.70 1vhqB1 ILE 78 HG23 -0.03 -0.02 -0.31 -0.04 0.93 0.53 1vhqB1 ILE 78 HD13 -0.01 -0.02 -0.36 -0.04 0.88 0.44 1vhqB1 ARG 79 H -0.20 0.54 0.27 -0.55 8.46 8.51 1vhqB1 ARG 79 HA 0.01 0.17 0.70 -0.75 4.34 4.46 1vhqB1 ARG 79 HB2 -0.05 0.07 0.01 -0.04 1.90 1.89 1vhqB1 ARG 79 HB3 0.13 0.01 0.04 -0.04 1.80 1.94 1vhqB1 ARG 79 HG2 -0.00 0.01 0.05 -0.04 1.67 1.69 1vhqB1 ARG 79 HG3 -0.09 -0.02 -0.34 -0.04 1.67 1.19 1vhqB1 ARG 79 HD2 0.09 -0.01 -0.03 -0.04 3.22 3.23 1vhqB1 ARG 79 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.14 1vhqB1 PRO 80 HA 0.08 0.23 0.58 -0.51 4.44 4.81 1vhqB1 PRO 80 HB2 0.06 -0.06 0.06 -0.04 2.28 2.30 1vhqB1 PRO 80 HB3 0.05 -0.03 0.18 -0.04 2.02 2.18 1vhqB1 PRO 80 HG2 0.04 0.08 0.10 -0.04 2.03 2.22 1vhqB1 PRO 80 HG3 0.04 0.03 0.11 -0.04 2.03 2.16 1vhqB1 PRO 80 HD2 0.07 0.16 0.23 -0.04 3.68 4.09 1vhqB1 PRO 80 HD3 0.04 0.19 0.17 -0.04 3.65 4.01 1vhqB1 LEU 81 H 0.08 0.26 0.10 -0.55 8.37 8.27 1vhqB1 LEU 81 HA 0.03 0.15 0.24 -0.75 4.35 4.02 1vhqB1 LEU 81 HB2 0.06 -0.04 -0.24 -0.04 1.64 1.38 1vhqB1 LEU 81 HB3 0.02 -0.12 0.01 -0.04 1.64 1.51 1vhqB1 LEU 81 HG -0.06 0.02 -0.22 -0.04 1.64 1.35 1vhqB1 LEU 81 HD13 -0.12 0.04 -0.09 -0.04 0.93 0.72 1vhqB1 LEU 81 HD23 -0.00 -0.00 -0.09 -0.04 0.89 0.75 1vhqB1 ALA 82 H 0.02 -0.06 -0.31 -0.55 8.40 7.51 1vhqB1 ALA 82 HA -0.03 0.08 0.31 -0.75 4.34 3.95 1vhqB1 ALA 82 HB3 0.01 -0.01 0.03 -0.04 1.41 1.40 1vhqB1 GLN 83 H 0.06 0.35 -0.40 -0.55 8.47 7.93 1vhqB1 GLN 83 HA 0.02 0.11 0.56 -0.75 4.36 4.30 1vhqB1 GLN 83 HB2 0.19 0.09 0.02 -0.04 2.15 2.41 1vhqB1 GLN 83 HB3 0.11 -0.01 0.10 -0.04 2.02 2.19 1vhqB1 GLN 83 HG2 0.05 0.02 -0.04 -0.04 2.40 2.39 1vhqB1 GLN 83 HG3 0.06 -0.14 -0.06 -0.04 2.39 2.21 1vhqB1 GLN 83 HE21 0.03 0.00 0.04 -0.04 6.97 7.00 1vhqB1 GLN 83 HE22 0.04 -0.05 0.01 -0.04 7.69 7.65 1vhqB1 ALA 84 H -0.26 0.45 -0.38 -0.55 8.40 7.66 1vhqB1 ALA 84 HA -0.57 0.04 0.32 -0.75 4.34 3.37 1vhqB1 ALA 84 HB3 -1.08 -0.00 -0.03 -0.04 1.41 0.25 1vhqB1 ASP 85 H -0.08 0.22 0.08 -0.55 8.40 8.07 1vhqB1 ASP 85 HA -0.05 0.15 0.81 -0.75 4.63 4.78 1vhqB1 ASP 85 HB2 -0.01 0.13 -0.13 -0.04 2.71 2.66 1vhqB1 ASP 85 HB3 0.01 -0.01 0.12 -0.04 2.70 2.79 1vhqB1 ALA 86 H -0.03 0.21 0.08 -0.55 8.40 8.12 1vhqB1 ALA 86 HA -0.00 0.11 0.32 -0.75 4.34 4.02 1vhqB1 ALA 86 HB3 0.01 0.05 0.11 -0.04 1.41 1.55 1vhqB1 ALA 87 H 0.01 -0.01 -0.30 -0.55 8.40 7.55 1vhqB1 ALA 87 HA 0.01 0.18 0.30 -0.75 4.34 4.09 1vhqB1 ALA 87 HB3 0.01 -0.02 0.04 -0.04 1.41 1.41 1vhqB1 GLU 88 H 0.02 0.40 -0.40 -0.55 8.60 8.08 1vhqB1 GLU 88 HA 0.03 0.16 0.87 -0.75 4.29 4.60 1vhqB1 GLU 88 HB2 0.06 0.04 0.05 -0.04 2.09 2.20 1vhqB1 GLU 88 HB3 0.05 -0.04 0.15 -0.04 1.99 2.11 1vhqB1 GLU 88 HG2 0.03 0.03 -0.13 -0.04 2.34 2.23 1vhqB1 GLU 88 HG3 0.03 -0.09 -0.08 -0.04 2.34 2.16 1vhqB1 LEU 89 H 0.03 0.52 -0.16 -0.55 8.37 8.22 1vhqB1 LEU 89 HA 0.05 0.13 0.97 -0.75 4.35 4.76 1vhqB1 LEU 89 HB2 0.04 0.06 0.00 -0.04 1.64 1.70 1vhqB1 LEU 89 HB3 0.07 0.03 0.12 -0.04 1.64 1.82 1vhqB1 LEU 89 HG 0.07 0.01 -0.32 -0.04 1.64 1.36 1vhqB1 LEU 89 HD13 0.05 -0.04 -0.11 -0.04 0.93 0.79 1vhqB1 LEU 89 HD23 0.19 0.02 -0.15 -0.04 0.89 0.92 1vhqB1 ASP 90 H 0.04 0.69 0.40 -0.55 8.40 8.98 1vhqB1 ASP 90 HA 0.03 0.22 0.92 -0.75 4.63 5.05 1vhqB1 ASP 90 HB2 0.02 -0.01 0.07 -0.04 2.71 2.75 1vhqB1 ASP 90 HB3 0.02 0.02 0.12 -0.04 2.70 2.82 1vhqB1 ALA 91 H 0.04 0.23 0.29 -0.55 8.40 8.41 1vhqB1 ALA 91 HA 0.05 0.34 0.49 -0.75 4.34 4.47 1vhqB1 ALA 91 HB3 0.04 -0.00 -0.08 -0.04 1.41 1.32 1vhqB1 LEU 92 H 0.07 0.68 0.32 -0.55 8.37 8.89 1vhqB1 LEU 92 HA 0.04 0.14 0.75 -0.75 4.35 4.52 1vhqB1 LEU 92 HB2 0.06 0.05 -0.05 -0.04 1.64 1.66 1vhqB1 LEU 92 HB3 0.09 0.04 0.14 -0.04 1.64 1.88 1vhqB1 LEU 92 HG -0.04 -0.03 -0.23 -0.04 1.64 1.30 1vhqB1 LEU 92 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.83 1vhqB1 LEU 92 HD23 0.07 0.00 -0.14 -0.04 0.89 0.78 1vhqB1 ILE 93 H -0.01 0.70 0.27 -0.55 8.25 8.66 1vhqB1 ILE 93 HA -0.08 0.26 1.12 -0.75 4.18 4.73 1vhqB1 ILE 93 HB -0.01 -0.00 0.05 -0.04 1.89 1.89 1vhqB1 ILE 93 HG12 0.01 0.03 -0.05 -0.04 1.49 1.44 1vhqB1 ILE 93 HG13 0.01 0.00 -0.45 -0.04 1.21 0.73 1vhqB1 ILE 93 HG23 -0.02 -0.04 -0.19 -0.04 0.93 0.63 1vhqB1 ILE 93 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.71 1vhqB1 VAL 94 H -0.28 0.71 0.27 -0.55 8.24 8.39 1vhqB1 VAL 94 HA -0.16 0.20 1.15 -0.75 4.13 4.57 1vhqB1 VAL 94 HB -0.90 -0.03 0.27 -0.04 2.12 1.42 1vhqB1 VAL 94 HG13 -0.14 0.04 -0.03 -0.04 0.97 0.80 1vhqB1 VAL 94 HG23 -0.56 0.00 -0.13 -0.04 0.95 0.21 1vhqB1 PRO 95 HA 0.01 0.01 0.37 -0.51 4.44 4.32 1vhqB1 PRO 95 HB2 0.01 -0.02 -0.03 -0.04 2.28 2.21 1vhqB1 PRO 95 HB3 0.03 -0.12 -0.13 -0.04 2.02 1.75 1vhqB1 PRO 95 HG2 0.00 -0.01 -0.01 -0.04 2.03 1.97 1vhqB1 PRO 95 HG3 -0.00 0.07 -0.06 -0.04 2.03 1.99 1vhqB1 PRO 95 HD2 -0.03 0.37 0.23 -0.04 3.68 4.21 1vhqB1 PRO 95 HD3 -0.05 0.25 -0.07 -0.04 3.65 3.74 1vhqB1 GLY 96 H 0.06 -0.03 0.12 -0.55 8.43 8.04 1vhqB1 GLY 96 HA2 0.06 0.26 0.61 -0.51 4.01 4.42 1vhqB1 GLY 96 HA3 0.08 -0.00 0.49 -0.51 4.01 4.07 1vhqB1 GLY 97 H 0.13 0.21 0.21 -0.55 8.43 8.43 1vhqB1 GLY 97 HA2 0.18 -0.00 0.51 -0.51 4.01 4.19 1vhqB1 GLY 97 HA3 0.10 0.11 0.95 -0.51 4.01 4.66 1vhqB1 PHE 98 H 0.48 0.78 0.35 -0.55 8.34 9.40 1vhqB1 PHE 98 HA 0.08 0.07 0.46 -0.75 4.62 4.47 1vhqB1 PHE 98 HB2 0.10 0.01 0.06 -0.04 3.15 3.28 1vhqB1 PHE 98 HB3 0.08 0.03 0.02 -0.04 3.06 3.14 1vhqB1 PHE 98 HD2 0.07 -0.06 0.08 -0.04 7.28 7.33 1vhqB1 PHE 98 HE2 0.06 0.01 0.01 -0.04 7.38 7.42 1vhqB1 PHE 98 HZ 0.11 0.02 0.00 -0.04 7.32 7.42 1vhqB1 GLY 99 H 0.17 0.55 -0.29 -0.55 8.43 8.31 1vhqB1 GLY 99 HA2 0.11 0.07 0.25 -0.51 4.01 3.93 1vhqB1 GLY 99 HA3 0.09 -0.01 -0.08 -0.51 4.01 3.50 1vhqB1 ALA 100 H 0.10 0.42 -0.54 -0.55 8.40 7.83 1vhqB1 ALA 100 HA 0.06 0.05 0.41 -0.75 4.34 4.10 1vhqB1 ALA 100 HB3 0.06 0.08 -0.05 -0.04 1.41 1.46 1vhqB1 ALA 101 H 0.10 0.31 -0.34 -0.55 8.40 7.93 1vhqB1 ALA 101 HA 0.13 0.13 0.66 -0.75 4.34 4.50 1vhqB1 ALA 101 HB3 0.14 0.00 0.02 -0.04 1.41 1.53 1vhqB1 LYS 102 H 0.10 0.04 -0.29 -0.55 8.42 7.71 1vhqB1 LYS 102 HA 0.07 0.14 1.06 -0.75 4.32 4.84 1vhqB1 LYS 102 HB2 0.11 -0.05 0.08 -0.04 1.87 1.97 1vhqB1 LYS 102 HB3 0.08 -0.07 0.01 -0.04 1.79 1.77 1vhqB1 LYS 102 HG2 0.09 0.00 -0.07 -0.04 1.46 1.44 1vhqB1 LYS 102 HG3 0.14 0.03 -0.21 -0.04 1.46 1.38 1vhqB1 LYS 102 HD2 0.19 -0.03 -0.17 -0.04 1.69 1.64 1vhqB1 LYS 102 HD3 0.10 -0.07 -0.05 -0.04 1.68 1.62 1vhqB1 LYS 102 HE2 0.10 -0.01 -0.06 -0.04 2.99 2.99 1vhqB1 LYS 102 HE3 0.23 -0.02 -0.04 -0.04 2.99 3.12 1vhqB1 ASN 103 H 0.07 0.53 0.33 -0.55 8.53 8.92 1vhqB1 ASN 103 HA 0.04 0.20 0.99 -0.75 4.76 5.24 1vhqB1 ASN 103 HB2 0.05 0.06 0.14 -0.04 2.88 3.09 1vhqB1 ASN 103 HB3 0.04 -0.05 0.11 -0.04 2.79 2.85 1vhqB1 ASN 103 HD21 0.06 0.05 0.18 -0.04 7.03 7.27 1vhqB1 ASN 103 HD22 0.06 0.22 0.19 -0.04 7.74 8.16 1vhqB1 LEU 104 H 0.06 0.28 0.20 -0.55 8.37 8.36 1vhqB1 LEU 104 HA 0.03 0.10 0.96 -0.75 4.35 4.70 1vhqB1 LEU 104 HB2 0.05 0.18 0.08 -0.04 1.64 1.92 1vhqB1 LEU 104 HB3 0.04 -0.02 0.12 -0.04 1.64 1.74 1vhqB1 LEU 104 HG 0.04 -0.06 -0.17 -0.04 1.64 1.41 1vhqB1 LEU 104 HD13 0.02 0.01 -0.12 -0.04 0.93 0.79 1vhqB1 LEU 104 HD23 0.03 0.04 -0.11 -0.04 0.89 0.81 1vhqB1 SER 105 H 0.06 0.17 -0.21 -0.55 8.46 7.93 1vhqB1 SER 105 HA 0.04 0.15 0.42 -0.75 4.49 4.34 1vhqB1 SER 105 HB2 0.07 0.07 -0.01 -0.04 3.95 4.04 1vhqB1 SER 105 HB3 0.06 0.11 -0.17 -0.04 3.93 3.88 1vhqB1 ASN 106 H 0.06 0.36 0.08 -0.55 8.53 8.48 1vhqB1 ASN 106 HA 0.05 0.33 0.99 -0.75 4.76 5.38 1vhqB1 ASN 106 HB2 0.01 -0.07 0.22 -0.04 2.88 3.00 1vhqB1 ASN 106 HB3 0.02 0.09 0.00 -0.04 2.79 2.86 1vhqB1 ASN 106 HD21 0.00 0.06 -0.02 -0.04 7.03 7.03 1vhqB1 ASN 106 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 1vhqB1 PHE 107 H 0.19 0.16 -0.23 -0.55 8.34 7.92 1vhqB1 PHE 107 HA -0.02 0.09 0.57 -0.75 4.62 4.51 1vhqB1 PHE 107 HB2 -0.01 0.10 0.03 -0.04 3.15 3.23 1vhqB1 PHE 107 HB3 -0.01 -0.04 0.02 -0.04 3.06 2.99 1vhqB1 PHE 107 HD2 -0.04 0.07 -0.14 -0.04 7.28 7.14 1vhqB1 PHE 107 HE2 -0.04 0.02 -0.14 -0.04 7.38 7.18 1vhqB1 PHE 107 HZ -0.04 -0.03 -0.06 -0.04 7.32 7.16 1vhqB1 ALA 108 H 0.09 0.67 -0.08 -0.55 8.40 8.53 1vhqB1 ALA 108 HA -0.10 0.04 0.48 -0.75 4.34 4.01 1vhqB1 ALA 108 HB3 0.02 -0.01 -0.00 -0.04 1.41 1.37 1vhqB1 SER 109 H -0.06 0.25 -0.28 -0.55 8.46 7.83 1vhqB1 SER 109 HA -0.08 0.22 0.98 -0.75 4.49 4.86 1vhqB1 SER 109 HB2 -0.03 -0.01 0.07 -0.04 3.95 3.93 1vhqB1 SER 109 HB3 -0.02 -0.04 -0.01 -0.04 3.93 3.81 1vhqB1 LEU 110 H -0.13 0.33 0.12 -0.55 8.37 8.14 1vhqB1 LEU 110 HA -0.09 0.24 0.97 -0.75 4.35 4.71 1vhqB1 LEU 110 HB2 -0.04 0.01 -0.10 -0.04 1.64 1.47 1vhqB1 LEU 110 HB3 -0.04 -0.03 -0.30 -0.04 1.64 1.22 1vhqB1 LEU 110 HG -0.03 -0.04 -0.13 -0.04 1.64 1.40 1vhqB1 LEU 110 HD13 -0.01 -0.00 -0.09 -0.04 0.93 0.78 1vhqB1 LEU 110 HD23 -0.04 0.05 -0.15 -0.04 0.89 0.72 1vhqB1 GLY 111 H -0.46 0.39 0.07 -0.55 8.43 7.88 1vhqB1 GLY 111 HA2 -1.05 0.11 0.38 -0.51 4.01 2.93 1vhqB1 GLY 111 HA3 -0.30 -0.01 0.38 -0.51 4.01 3.57 1vhqB1 SER 112 H -0.06 0.12 0.22 -0.55 8.46 8.19 1vhqB1 SER 112 HA 0.10 0.14 0.27 -0.75 4.49 4.25 1vhqB1 SER 112 HB2 0.02 0.12 0.14 -0.04 3.95 4.18 1vhqB1 SER 112 HB3 0.03 0.03 0.16 -0.04 3.93 4.11 1vhqB1 GLU 113 H -0.03 0.37 -0.50 -0.55 8.60 7.90 1vhqB1 GLU 113 HA -0.00 0.22 0.81 -0.75 4.29 4.57 1vhqB1 GLU 113 HB2 -0.03 0.06 0.02 -0.04 2.09 2.10 1vhqB1 GLU 113 HB3 -0.02 -0.06 0.13 -0.04 1.99 2.00 1vhqB1 GLU 113 HG2 -0.02 -0.05 -0.07 -0.04 2.34 2.15 1vhqB1 GLU 113 HG3 -0.02 -0.06 0.00 -0.04 2.34 2.22 1vhqB1 CYS 114 H 0.03 0.41 -0.34 -0.55 8.50 8.05 1vhqB1 CYS 114 HA 0.01 0.01 0.32 -0.75 4.58 4.17 1vhqB1 CYS 114 HB2 0.08 -0.30 -0.23 -0.04 2.97 2.48 1vhqB1 CYS 114 HB3 0.04 -0.00 -0.10 -0.04 2.97 2.87 1vhqB1 THR 115 H 0.03 0.04 0.13 -0.55 8.28 7.92 1vhqB1 THR 115 HA 0.00 0.31 0.69 -0.75 4.39 4.63 1vhqB1 THR 115 HB -0.00 0.04 0.01 -0.04 4.32 4.32 1vhqB1 THR 115 HG23 -0.00 0.04 -0.12 -0.04 1.22 1.09 1vhqB1 VAL 116 H -0.01 0.26 0.04 -0.55 8.24 7.98 1vhqB1 VAL 116 HA 0.02 0.11 0.89 -0.75 4.13 4.40 1vhqB1 VAL 116 HB -0.04 0.05 -0.04 -0.04 2.12 2.04 1vhqB1 VAL 116 HG13 -0.00 0.07 -0.08 -0.04 0.97 0.92 1vhqB1 VAL 116 HG23 -0.02 0.00 -0.29 -0.04 0.95 0.60 1vhqB1 ASP 117 H 0.02 0.80 0.18 -0.55 8.40 8.85 1vhqB1 ASP 117 HA 0.01 -0.00 0.37 -0.75 4.63 4.25 1vhqB1 ASP 117 HB2 0.02 0.17 0.16 -0.04 2.71 3.02 1vhqB1 ASP 117 HB3 0.01 -0.02 0.20 -0.04 2.70 2.85 1vhqB1 ARG 118 H -0.01 0.12 0.20 -0.55 8.46 8.22 1vhqB1 ARG 118 HA -0.02 0.19 0.40 -0.75 4.34 4.15 1vhqB1 ARG 118 HB2 -0.01 -0.07 0.15 -0.04 1.90 1.92 1vhqB1 ARG 118 HB3 -0.01 0.04 0.04 -0.04 1.80 1.83 1vhqB1 ARG 118 HG2 -0.02 0.09 0.06 -0.04 1.67 1.76 1vhqB1 ARG 118 HG3 -0.01 0.02 0.10 -0.04 1.67 1.74 1vhqB1 ARG 118 HD2 -0.01 0.01 0.02 -0.04 3.22 3.20 1vhqB1 ARG 118 HD3 -0.01 0.04 0.02 -0.04 3.22 3.22 1vhqB1 GLU 119 H -0.01 0.04 -0.10 -0.55 8.60 7.98 1vhqB1 GLU 119 HA -0.03 0.14 0.40 -0.75 4.29 4.06 1vhqB1 GLU 119 HB2 -0.02 -0.08 0.02 -0.04 2.09 1.98 1vhqB1 GLU 119 HB3 -0.04 0.14 -0.07 -0.04 1.99 1.98 1vhqB1 GLU 119 HG2 -0.02 0.11 -0.01 -0.04 2.34 2.38 1vhqB1 GLU 119 HG3 -0.01 -0.07 0.03 -0.04 2.34 2.26 1vhqB1 LEU 120 H -0.01 0.04 -0.35 -0.55 8.37 7.50 1vhqB1 LEU 120 HA -0.02 0.06 0.25 -0.75 4.35 3.88 1vhqB1 LEU 120 HB2 0.01 -0.10 0.06 -0.04 1.64 1.56 1vhqB1 LEU 120 HB3 0.01 0.12 0.09 -0.04 1.64 1.82 1vhqB1 LEU 120 HG 0.05 0.08 -0.26 -0.04 1.64 1.47 1vhqB1 LEU 120 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 1vhqB1 LEU 120 HD23 0.05 0.01 -0.02 -0.04 0.89 0.89 1vhqB1 LYS 121 H -0.03 0.55 -0.13 -0.55 8.42 8.26 1vhqB1 LYS 121 HA -0.10 0.05 0.36 -0.75 4.32 3.86 1vhqB1 LYS 121 HB2 -0.07 -0.00 -0.01 -0.04 1.87 1.75 1vhqB1 LYS 121 HB3 -0.06 -0.00 0.10 -0.04 1.79 1.78 1vhqB1 LYS 121 HG2 -0.11 -0.02 -0.16 -0.04 1.46 1.12 1vhqB1 LYS 121 HG3 -0.20 0.01 0.11 -0.04 1.46 1.34 1vhqB1 LYS 121 HD2 -0.10 0.03 0.05 -0.04 1.69 1.64 1vhqB1 LYS 121 HD3 -0.06 -0.10 -0.00 -0.04 1.68 1.47 1vhqB1 LYS 121 HE2 -0.08 -0.10 -0.01 -0.04 2.99 2.76 1vhqB1 LYS 121 HE3 -0.16 0.22 0.07 -0.04 2.99 3.08 1vhqB1 ALA 122 H -0.04 0.51 -0.18 -0.55 8.40 8.14 1vhqB1 ALA 122 HA -0.03 0.05 0.33 -0.75 4.34 3.93 1vhqB1 ALA 122 HB3 -0.02 -0.00 0.08 -0.04 1.41 1.42 1vhqB1 LEU 123 H -0.03 0.42 -0.19 -0.55 8.37 8.03 1vhqB1 LEU 123 HA -0.02 -0.04 0.43 -0.75 4.35 3.97 1vhqB1 LEU 123 HB2 -0.08 0.01 0.06 -0.04 1.64 1.59 1vhqB1 LEU 123 HB3 -0.03 0.06 0.11 -0.04 1.64 1.73 1vhqB1 LEU 123 HG -0.01 0.10 -0.34 -0.04 1.64 1.34 1vhqB1 LEU 123 HD13 -0.09 -0.00 -0.17 -0.04 0.93 0.63 1vhqB1 LEU 123 HD23 -0.14 -0.02 -0.13 -0.04 0.89 0.56 1vhqB1 ALA 124 H 0.01 0.63 -0.05 -0.55 8.40 8.45 1vhqB1 ALA 124 HA 0.16 0.04 0.36 -0.75 4.34 4.15 1vhqB1 ALA 124 HB3 0.13 -0.02 0.02 -0.04 1.41 1.50 1vhqB1 GLN 125 H -0.04 0.45 -0.22 -0.55 8.47 8.11 1vhqB1 GLN 125 HA 0.28 0.04 0.44 -0.75 4.36 4.36 1vhqB1 GLN 125 HB2 -0.01 0.03 0.18 -0.04 2.15 2.31 1vhqB1 GLN 125 HB3 0.07 -0.11 0.02 -0.04 2.02 1.96 1vhqB1 GLN 125 HG2 -0.25 -0.02 0.02 -0.04 2.40 2.11 1vhqB1 GLN 125 HG3 -0.28 0.17 0.09 -0.04 2.39 2.34 1vhqB1 GLN 125 HE21 -0.08 -0.16 0.01 -0.04 6.97 6.70 1vhqB1 GLN 125 HE22 -0.24 0.74 0.18 -0.04 7.69 8.33 1vhqB1 ALA 126 H 0.06 0.49 -0.20 -0.55 8.40 8.20 1vhqB1 ALA 126 HA 0.08 -0.04 0.21 -0.75 4.34 3.83 1vhqB1 ALA 126 HB3 0.03 -0.01 0.14 -0.04 1.41 1.53 1vhqB1 HIS 128 HA 0.06 0.03 0.34 -0.75 4.63 4.31 1vhqB1 HIS 128 HB2 0.18 0.02 0.11 -0.04 3.26 3.53 1vhqB1 HIS 128 HB3 0.40 0.04 0.12 -0.04 3.20 3.72 1vhqB1 HIS 128 HD2 -0.15 0.25 0.07 -0.04 6.97 7.09 1vhqB1 HIS 128 HE1 -0.25 -0.07 -0.08 -0.04 7.75 7.32 1vhqB1 GLN 129 H 0.17 0.56 -0.87 -0.55 8.47 7.77 1vhqB1 GLN 129 HA -0.03 -0.00 0.36 -0.75 4.36 3.93 1vhqB1 GLN 129 HB2 0.06 0.04 0.09 -0.04 2.15 2.30 1vhqB1 GLN 129 HB3 0.04 -0.13 0.10 -0.04 2.02 1.99 1vhqB1 GLN 129 HG2 0.18 0.61 0.01 -0.04 2.40 3.16 1vhqB1 GLN 129 HG3 0.10 -0.16 -0.04 -0.04 2.39 2.25 1vhqB1 GLN 129 HE21 0.16 -0.04 -0.03 -0.04 6.97 7.02 1vhqB1 GLN 129 HE22 0.09 -0.07 0.01 -0.04 7.69 7.68 1vhqB1 ALA 130 H 0.02 0.42 0.18 -0.55 8.40 8.47 1vhqB1 ALA 130 HA -0.01 0.05 0.66 -0.75 4.34 4.28 1vhqB1 ALA 130 HB3 0.01 -0.01 0.03 -0.04 1.41 1.40 1vhqB1 GLY 131 H -0.10 0.39 -0.48 -0.55 8.43 7.70 1vhqB1 GLY 131 HA2 -0.13 0.09 0.25 -0.51 4.01 3.71 1vhqB1 GLY 131 HA3 -0.06 -0.04 0.28 -0.51 4.01 3.68 1vhqB1 LYS 132 H 0.00 0.06 -0.17 -0.55 8.42 7.75 1vhqB1 LYS 132 HA 0.02 0.20 0.78 -0.75 4.32 4.56 1vhqB1 LYS 132 HB2 0.05 -0.08 -0.18 -0.04 1.87 1.62 1vhqB1 LYS 132 HB3 0.04 0.11 -0.28 -0.04 1.79 1.62 1vhqB1 LYS 132 HG2 0.02 0.04 -0.03 -0.04 1.46 1.45 1vhqB1 LYS 132 HG3 0.01 -0.00 -0.37 -0.04 1.46 1.06 1vhqB1 LYS 132 HD2 0.03 -0.14 -0.13 -0.04 1.69 1.41 1vhqB1 LYS 132 HD3 0.03 0.08 -0.10 -0.04 1.68 1.66 1vhqB1 LYS 132 HE2 0.02 -0.04 0.08 -0.04 2.99 3.01 1vhqB1 LYS 132 HE3 0.01 -0.07 -0.01 -0.04 2.99 2.88 1vhqB1 PRO 133 HA 0.06 0.29 0.37 -0.51 4.44 4.64 1vhqB1 PRO 133 HB2 0.05 -0.11 0.01 -0.04 2.28 2.19 1vhqB1 PRO 133 HB3 0.03 -0.02 0.07 -0.04 2.02 2.06 1vhqB1 PRO 133 HG2 0.04 -0.13 0.15 -0.04 2.03 2.05 1vhqB1 PRO 133 HG3 0.02 0.11 -0.07 -0.04 2.03 2.06 1vhqB1 PRO 133 HD2 0.03 0.36 0.33 -0.04 3.68 4.36 1vhqB1 PRO 133 HD3 0.02 0.24 0.13 -0.04 3.65 4.00 1vhqB1 LEU 134 H 0.10 0.61 0.46 -0.55 8.37 9.00 1vhqB1 LEU 134 HA 0.15 0.22 1.01 -0.75 4.35 4.97 1vhqB1 LEU 134 HB2 0.23 -0.04 0.15 -0.04 1.64 1.94 1vhqB1 LEU 134 HB3 0.53 -0.10 0.01 -0.04 1.64 2.04 1vhqB1 LEU 134 HG 0.21 0.18 -0.01 -0.04 1.64 1.98 1vhqB1 LEU 134 HD13 0.46 0.00 -0.01 -0.04 0.93 1.35 1vhqB1 LEU 134 HD23 0.18 0.05 -0.11 -0.04 0.89 0.97 1vhqB1 GLY 135 H 0.09 0.62 0.37 -0.55 8.43 8.97 1vhqB1 GLY 135 HA2 0.16 0.33 1.06 -0.51 4.01 5.06 1vhqB1 GLY 135 HA3 0.07 -0.06 0.36 -0.51 4.01 3.87 1vhqB1 PHE 136 H 0.28 0.70 0.28 -0.55 8.34 9.04 1vhqB1 PHE 136 HA 0.03 0.23 0.60 -0.75 4.62 4.72 1vhqB1 PHE 136 HB2 0.02 0.05 0.06 -0.04 3.15 3.23 1vhqB1 PHE 136 HB3 0.01 -0.09 -0.05 -0.04 3.06 2.89 1vhqB1 PHE 136 HD2 0.02 -0.04 -0.42 -0.04 7.28 6.80 1vhqB1 PHE 136 HE2 0.05 0.01 -0.11 -0.04 7.38 7.30 1vhqB1 PHE 136 HZ 0.05 -0.01 -0.09 -0.04 7.32 7.23 1vhqB1 ILE 139 HA -0.04 0.01 0.14 -0.75 4.18 3.54 1vhqB1 ILE 139 HB -0.03 -0.03 0.06 -0.04 1.89 1.85 1vhqB1 ILE 139 HG12 -0.01 -0.02 -0.04 -0.04 1.49 1.39 1vhqB1 ILE 139 HG13 -0.20 0.02 0.01 -0.04 1.21 1.00 1vhqB1 ILE 139 HG23 0.00 -0.04 -0.13 -0.04 0.93 0.72 1vhqB1 ILE 139 HD13 -0.05 0.01 -0.00 -0.04 0.88 0.80 1vhqB1 ALA 140 H 0.06 0.14 0.28 -0.55 8.40 8.33 1vhqB1 ALA 140 HA 0.07 -0.00 0.10 -0.75 4.34 3.75 1vhqB1 ALA 140 HB3 0.16 -0.01 0.11 -0.04 1.41 1.63 1vhqB1 PRO 141 HA -0.13 0.10 0.30 -0.51 4.44 4.20 1vhqB1 PRO 141 HB2 -0.02 -0.02 -0.19 -0.04 2.28 2.01 1vhqB1 PRO 141 HB3 -0.03 -0.01 -0.01 -0.04 2.02 1.92 1vhqB1 PRO 141 HG2 0.06 0.18 0.08 -0.04 2.03 2.30 1vhqB1 PRO 141 HG3 0.14 0.01 0.06 -0.04 2.03 2.20 1vhqB1 PRO 141 HD2 0.02 0.08 -0.79 -0.04 3.68 2.95 1vhqB1 PRO 141 HD3 0.11 -0.07 -1.25 -0.04 3.65 2.40 1vhqB1 ALA 142 H -0.19 0.36 -0.56 -0.55 8.40 7.47 1vhqB1 ALA 142 HA -0.28 0.03 0.06 -0.75 4.34 3.39 1vhqB1 ALA 142 HB3 -1.01 -0.02 -0.02 -0.04 1.41 0.31 1vhqB1 LEU 144 HA -0.20 -0.13 0.29 -0.75 4.35 3.55 1vhqB1 LEU 144 HB2 -0.19 0.19 0.04 -0.04 1.64 1.64 1vhqB1 LEU 144 HB3 -0.14 -0.03 -0.08 -0.04 1.64 1.34 1vhqB1 LEU 144 HG -0.78 -0.02 0.04 -0.04 1.64 0.84 1vhqB1 LEU 144 HD13 -0.37 -0.02 -0.05 -0.04 0.93 0.45 1vhqB1 LEU 144 HD23 -0.43 -0.01 -0.04 -0.04 0.89 0.36 1vhqB1 PRO 145 HA -0.11 0.18 0.46 -0.51 4.44 4.46 1vhqB1 PRO 145 HB2 -0.04 0.04 0.01 -0.04 2.28 2.25 1vhqB1 PRO 145 HB3 -0.05 0.04 0.06 -0.04 2.02 2.03 1vhqB1 PRO 145 HG2 -0.05 0.04 -0.00 -0.04 2.03 1.98 1vhqB1 PRO 145 HG3 -0.06 -0.06 -0.04 -0.04 2.03 1.82 1vhqB1 PRO 145 HD2 -0.10 0.28 -0.13 -0.04 3.68 3.69 1vhqB1 PRO 145 HD3 -0.12 0.24 -0.22 -0.04 3.65 3.51 1vhqB1 LYS 146 H -0.09 0.14 -0.37 -0.55 8.42 7.55 1vhqB1 LYS 146 HA -0.07 0.24 0.75 -0.75 4.32 4.48 1vhqB1 LYS 146 HB2 -0.05 -0.05 -0.23 -0.04 1.87 1.50 1vhqB1 LYS 146 HB3 -0.04 -0.10 -0.04 -0.04 1.79 1.57 1vhqB1 LYS 146 HG2 -0.01 0.02 -0.22 -0.04 1.46 1.22 1vhqB1 LYS 146 HG3 0.02 -0.09 -0.28 -0.04 1.46 1.07 1vhqB1 LYS 146 HD2 -0.02 -0.07 -0.04 -0.04 1.69 1.53 1vhqB1 LYS 146 HD3 -0.02 0.08 -0.18 -0.04 1.68 1.52 1vhqB1 LYS 146 HE2 0.02 0.04 -0.11 -0.04 2.99 2.90 1vhqB1 LYS 146 HE3 0.03 -0.04 -0.24 -0.04 2.99 2.69 1vhqB1 ILE 147 H -0.21 0.30 -0.23 -0.55 8.25 7.57 1vhqB1 ILE 147 HA -0.28 0.06 0.81 -0.75 4.18 4.02 1vhqB1 ILE 147 HB -0.50 0.11 0.08 -0.04 1.89 1.54 1vhqB1 ILE 147 HG12 -0.17 -0.09 -0.05 -0.04 1.49 1.13 1vhqB1 ILE 147 HG13 -0.15 -0.07 -0.20 -0.04 1.21 0.75 1vhqB1 ILE 147 HG23 -1.10 0.00 -0.18 -0.04 0.93 -0.39 1vhqB1 ILE 147 HD13 -0.04 0.01 -0.09 -0.04 0.88 0.72 1vhqB1 PHE 148 H -0.28 0.58 0.07 -0.55 8.34 8.16 1vhqB1 PHE 148 HA -0.35 0.09 0.86 -0.75 4.62 4.46 1vhqB1 PHE 148 HB2 -0.73 0.08 0.05 -0.04 3.15 2.51 1vhqB1 PHE 148 HB3 -2.09 -0.02 -0.10 -0.04 3.06 0.82 1vhqB1 PHE 148 HD2 -0.24 -0.00 -0.05 -0.04 7.28 6.95 1vhqB1 PHE 148 HE2 -0.07 0.01 -0.08 -0.04 7.38 7.20 1vhqB1 PHE 148 HZ 0.05 0.20 -0.18 -0.04 7.32 7.35 1vhqB1 ASP 149 H -0.06 0.14 -0.01 -0.55 8.40 7.93 1vhqB1 ASP 149 HA -0.07 0.24 0.64 -0.75 4.63 4.68 1vhqB1 ASP 149 HB2 -0.01 0.02 0.01 -0.04 2.71 2.68 1vhqB1 ASP 149 HB3 0.08 -0.05 0.19 -0.04 2.70 2.88 1vhqB1 PHE 150 H -0.26 0.67 -0.29 -0.55 8.34 7.91 1vhqB1 PHE 150 HA 0.01 0.02 0.38 -0.75 4.62 4.27 1vhqB1 PHE 150 HB2 -0.01 0.00 0.04 -0.04 3.15 3.15 1vhqB1 PHE 150 HB3 0.01 0.09 0.08 -0.04 3.06 3.20 1vhqB1 PHE 150 HD2 -0.02 0.13 -0.37 -0.04 7.28 6.98 1vhqB1 PHE 150 HE2 -0.17 -0.01 -0.11 -0.04 7.38 7.05 1vhqB1 PHE 150 HZ -1.45 0.08 -0.09 -0.04 7.32 5.82 1vhqB1 PRO 151 HA 0.01 0.17 0.45 -0.51 4.44 4.55 1vhqB1 PRO 151 HB2 0.05 -0.09 -0.05 -0.04 2.28 2.15 1vhqB1 PRO 151 HB3 0.03 0.26 0.13 -0.04 2.02 2.40 1vhqB1 PRO 151 HG2 0.06 -0.04 0.07 -0.04 2.03 2.07 1vhqB1 PRO 151 HG3 0.05 0.08 0.08 -0.04 2.03 2.20 1vhqB1 PRO 151 HD2 0.16 0.06 0.17 -0.04 3.68 4.03 1vhqB1 PRO 151 HD3 0.12 0.12 0.18 -0.04 3.65 4.03 1vhqB1 LEU 152 H -0.01 0.22 0.19 -0.55 8.37 8.23 1vhqB1 LEU 152 HA 0.03 0.11 0.88 -0.75 4.35 4.62 1vhqB1 LEU 152 HB2 -0.08 0.00 -0.08 -0.04 1.64 1.45 1vhqB1 LEU 152 HB3 -0.06 0.05 -0.18 -0.04 1.64 1.40 1vhqB1 LEU 152 HG -0.10 0.14 -0.51 -0.04 1.64 1.13 1vhqB1 LEU 152 HD13 -0.27 0.01 -0.15 -0.04 0.93 0.47 1vhqB1 LEU 152 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.84 1vhqB1 ARG 153 H -0.01 0.07 0.14 -0.55 8.46 8.11 1vhqB1 ARG 153 HA -0.02 0.30 0.90 -0.75 4.34 4.76 1vhqB1 ARG 153 HB2 -0.04 0.05 0.05 -0.04 1.90 1.92 1vhqB1 ARG 153 HB3 -0.02 -0.03 0.10 -0.04 1.80 1.82 1vhqB1 ARG 153 HG2 -0.01 -0.12 0.20 -0.04 1.67 1.70 1vhqB1 ARG 153 HG3 -0.02 0.03 -0.16 -0.04 1.67 1.47 1vhqB1 ARG 153 HD2 -0.01 -0.01 0.06 -0.04 3.22 3.22 1vhqB1 ARG 153 HD3 -0.01 -0.09 0.18 -0.04 3.22 3.26 1vhqB1 LEU 154 H -0.04 0.61 0.24 -0.55 8.37 8.63 1vhqB1 LEU 154 HA -0.04 0.15 0.54 -0.75 4.35 4.24 1vhqB1 LEU 154 HB2 0.00 -0.05 -0.34 -0.04 1.64 1.21 1vhqB1 LEU 154 HB3 -0.04 -0.02 -0.01 -0.04 1.64 1.53 1vhqB1 LEU 154 HG -0.04 0.05 -0.58 -0.04 1.64 1.03 1vhqB1 LEU 154 HD13 -0.06 0.02 -0.22 -0.04 0.93 0.63 1vhqB1 LEU 154 HD23 -0.09 0.05 -0.25 -0.04 0.89 0.55 1vhqB1 THR 155 H -0.01 0.30 0.10 -0.55 8.28 8.12 1vhqB1 THR 155 HA -0.23 0.09 0.82 -0.75 4.39 4.32 1vhqB1 THR 155 HB -0.16 0.14 -0.26 -0.04 4.32 4.00 1vhqB1 THR 155 HG23 -0.01 -0.01 -0.27 -0.04 1.22 0.88 1vhqB1 ILE 156 H 0.57 0.17 0.04 -0.55 8.25 8.48 1vhqB1 ILE 156 HA 0.07 0.26 0.60 -0.75 4.18 4.36 1vhqB1 ILE 156 HB 0.02 -0.03 0.12 -0.04 1.89 1.97 1vhqB1 ILE 156 HG12 -0.09 0.02 -0.26 -0.04 1.49 1.11 1vhqB1 ILE 156 HG13 0.06 0.01 -0.22 -0.04 1.21 1.03 1vhqB1 ILE 156 HG23 -0.01 0.03 -0.19 -0.04 0.93 0.71 1vhqB1 ILE 156 HD13 -0.08 0.00 -0.39 -0.04 0.88 0.37 1vhqB1 GLY 157 H 0.16 0.12 0.07 -0.55 8.43 8.24 1vhqB1 GLY 157 HA2 0.06 0.29 0.38 -0.51 4.01 4.23 1vhqB1 GLY 157 HA3 0.07 0.12 0.89 -0.51 4.01 4.58 1vhqB1 THR 158 H 0.06 0.12 0.18 -0.55 8.28 8.09 1vhqB1 THR 158 HA 0.14 0.24 0.89 -0.75 4.39 4.90 1vhqB1 THR 158 HB 0.04 0.01 0.08 -0.04 4.32 4.41 1vhqB1 THR 158 HG23 0.04 0.03 -0.21 -0.04 1.22 1.04 1vhqB1 ASP 159 H 0.02 0.12 0.01 -0.55 8.40 8.01 1vhqB1 ASP 159 HA 0.00 0.05 0.43 -0.75 4.63 4.36 1vhqB1 ASP 159 HB2 0.01 0.12 0.13 -0.04 2.71 2.93 1vhqB1 ASP 159 HB3 -0.02 -0.01 0.09 -0.04 2.70 2.72 1vhqB1 ILE 160 H -0.01 0.15 0.25 -0.55 8.25 8.09 1vhqB1 ILE 160 HA -0.04 0.16 0.33 -0.75 4.18 3.87 1vhqB1 ILE 160 HB -0.01 -0.06 0.12 -0.04 1.89 1.90 1vhqB1 ILE 160 HG12 0.00 0.07 0.06 -0.04 1.49 1.58 1vhqB1 ILE 160 HG13 0.00 0.03 0.19 -0.04 1.21 1.39 1vhqB1 ILE 160 HG23 -0.01 0.02 -0.09 -0.04 0.93 0.81 1vhqB1 ILE 160 HD13 0.01 0.00 0.04 -0.04 0.88 0.89 1vhqB1 ASP 161 H -0.02 0.06 -0.05 -0.55 8.40 7.85 1vhqB1 ASP 161 HA -0.02 0.15 0.47 -0.75 4.63 4.48 1vhqB1 ASP 161 HB2 -0.01 -0.05 0.10 -0.04 2.71 2.71 1vhqB1 ASP 161 HB3 -0.01 0.08 0.01 -0.04 2.70 2.74 1vhqB1 THR 162 H -0.03 0.02 -0.25 -0.55 8.28 7.48 1vhqB1 THR 162 HA 0.05 0.09 0.26 -0.75 4.39 4.04 1vhqB1 THR 162 HB -0.05 0.03 0.00 -0.04 4.32 4.26 1vhqB1 THR 162 HG23 0.03 0.03 -0.05 -0.04 1.22 1.19 1vhqB1 ALA 163 H -0.17 0.51 -0.30 -0.55 8.40 7.89 1vhqB1 ALA 163 HA -0.49 -0.01 0.16 -0.75 4.34 3.24 1vhqB1 ALA 163 HB3 -0.38 0.02 -0.04 -0.04 1.41 0.96 1vhqB1 GLU 164 H -0.06 0.44 -0.32 -0.55 8.60 8.10 1vhqB1 GLU 164 HA -0.02 0.01 0.37 -0.75 4.29 3.90 1vhqB1 GLU 164 HB2 -0.02 0.15 0.20 -0.04 2.09 2.38 1vhqB1 GLU 164 HB3 -0.01 0.05 0.08 -0.04 1.99 2.07 1vhqB1 GLU 164 HG2 -0.01 -0.06 -0.00 -0.04 2.34 2.22 1vhqB1 GLU 164 HG3 -0.00 0.01 -0.03 -0.04 2.34 2.27 1vhqB1 VAL 165 H 0.00 0.43 -0.13 -0.55 8.24 8.00 1vhqB1 VAL 165 HA 0.03 0.00 0.48 -0.75 4.13 3.88 1vhqB1 VAL 165 HB 0.16 0.10 0.11 -0.04 2.12 2.46 1vhqB1 VAL 165 HG13 0.13 -0.01 -0.04 -0.04 0.97 1.01 1vhqB1 VAL 165 HG23 0.02 0.05 0.03 -0.04 0.95 1.01 1vhqB1 LEU 166 H -0.00 0.39 -0.22 -0.55 8.37 7.99 1vhqB1 LEU 166 HA 0.02 0.08 0.25 -0.75 4.35 3.94 1vhqB1 LEU 166 HB2 -0.03 0.03 0.01 -0.04 1.64 1.60 1vhqB1 LEU 166 HB3 0.02 -0.01 -0.21 -0.04 1.64 1.40 1vhqB1 LEU 166 HG -0.01 -0.12 -0.28 -0.04 1.64 1.19 1vhqB1 LEU 166 HD13 -0.08 0.01 -0.25 -0.04 0.93 0.58 1vhqB1 LEU 166 HD23 -0.09 0.02 -0.17 -0.04 0.89 0.61 1vhqB1 GLU 167 H 0.01 0.38 -0.15 -0.55 8.60 8.29 1vhqB1 GLU 167 HA 0.02 0.33 0.54 -0.75 4.29 4.44 1vhqB1 GLU 167 HB2 0.01 0.03 0.17 -0.04 2.09 2.25 1vhqB1 GLU 167 HB3 0.02 -0.06 0.06 -0.04 1.99 1.97 1vhqB1 GLU 167 HG2 0.06 -0.06 0.04 -0.04 2.34 2.34 1vhqB1 GLU 167 HG3 0.03 -0.04 -0.02 -0.04 2.34 2.27 1vhqB1 GLU 168 H 0.01 0.39 -0.26 -0.55 8.60 8.20 1vhqB1 GLU 168 HA 0.01 -0.05 0.18 -0.75 4.29 3.68 1vhqB1 GLU 168 HB2 0.02 0.13 0.22 -0.04 2.09 2.42 1vhqB1 GLU 168 HB3 0.01 -0.09 0.14 -0.04 1.99 2.01 1vhqB1 GLU 168 HG2 0.00 0.14 0.04 -0.04 2.34 2.48 1vhqB1 GLU 168 HG3 0.00 -0.14 -0.01 -0.04 2.34 2.15 1vhqB1 GLY 170 HA2 0.01 -0.07 0.23 -0.51 4.01 3.66 1vhqB1 GLY 170 HA3 -0.00 -0.11 0.30 -0.51 4.01 3.69 1vhqB1 ALA 171 H 0.00 0.57 0.25 -0.55 8.40 8.68 1vhqB1 ALA 171 HA -0.00 -0.04 0.77 -0.75 4.34 4.31 1vhqB1 ALA 171 HB3 -0.00 -0.00 -0.11 -0.04 1.41 1.25 1vhqB1 GLU 172 H 0.01 0.49 0.16 -0.55 8.60 8.70 1vhqB1 GLU 172 HA 0.03 0.13 0.74 -0.75 4.29 4.43 1vhqB1 GLU 172 HB2 0.01 0.02 -0.01 -0.04 2.09 2.07 1vhqB1 GLU 172 HB3 -0.00 -0.05 0.09 -0.04 1.99 1.99 1vhqB1 GLU 172 HG2 -0.01 0.05 -0.38 -0.04 2.34 1.96 1vhqB1 GLU 172 HG3 0.01 0.01 -0.04 -0.04 2.34 2.28 1vhqB1 HIS 173 H 0.11 0.19 0.02 -0.55 8.41 8.19 1vhqB1 HIS 173 HA -0.01 0.24 0.63 -0.75 4.63 4.74 1vhqB1 HIS 173 HB2 -0.01 0.06 -0.04 -0.04 3.26 3.23 1vhqB1 HIS 173 HB3 -0.00 -0.03 0.05 -0.04 3.20 3.17 1vhqB1 HIS 173 HD2 -0.02 0.06 -0.24 -0.04 6.97 6.72 1vhqB1 HIS 173 HE1 0.00 0.12 -0.20 -0.04 7.75 7.63 1vhqB1 VAL 174 H -0.56 0.68 0.30 -0.55 8.24 8.12 1vhqB1 VAL 174 HA -0.14 0.17 0.86 -0.75 4.13 4.26 1vhqB1 VAL 174 HB -0.17 -0.06 0.03 -0.04 2.12 1.88 1vhqB1 VAL 174 HG13 -0.07 0.03 -0.07 -0.04 0.97 0.81 1vhqB1 VAL 174 HG23 -0.08 0.03 -0.12 -0.04 0.95 0.74 1vhqB1 PRO 175 HA 0.04 0.26 0.57 -0.51 4.44 4.79 1vhqB1 PRO 175 HB2 0.01 -0.02 -0.01 -0.04 2.28 2.22 1vhqB1 PRO 175 HB3 0.06 -0.02 0.06 -0.04 2.02 2.08 1vhqB1 PRO 175 HG2 0.03 0.01 0.05 -0.04 2.03 2.08 1vhqB1 PRO 175 HG3 0.10 0.03 0.02 -0.04 2.03 2.14 1vhqB1 PRO 175 HD2 -0.03 0.08 0.18 -0.04 3.68 3.86 1vhqB1 PRO 175 HD3 -0.01 0.28 0.05 -0.04 3.65 3.92 1vhqB1 CYS 176 H 0.02 0.34 0.15 -0.55 8.50 8.47 1vhqB1 CYS 176 HA -0.01 0.14 0.67 -0.75 4.58 4.62 1vhqB1 CYS 176 HB2 -0.05 0.16 -0.40 -0.04 2.97 2.64 1vhqB1 CYS 176 HB3 -0.02 -0.17 -0.00 -0.04 2.97 2.74 1vhqB1 PRO 177 HA 0.01 0.10 0.61 -0.51 4.44 4.65 1vhqB1 PRO 177 HB2 0.00 -0.10 0.03 -0.04 2.28 2.17 1vhqB1 PRO 177 HB3 0.00 0.07 0.06 -0.04 2.02 2.11 1vhqB1 PRO 177 HG2 -0.00 -0.01 -0.08 -0.04 2.03 1.90 1vhqB1 PRO 177 HG3 -0.00 0.09 0.00 -0.04 2.03 2.08 1vhqB1 PRO 177 HD2 -0.01 0.14 0.12 -0.04 3.68 3.90 1vhqB1 PRO 177 HD3 -0.00 0.21 0.10 -0.04 3.65 3.91 1vhqB1 VAL 178 H -0.00 0.12 0.12 -0.55 8.24 7.93 1vhqB1 VAL 178 HA -0.01 0.11 0.32 -0.75 4.13 3.80 1vhqB1 VAL 178 HB -0.02 0.04 0.01 -0.04 2.12 2.11 1vhqB1 VAL 178 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.80 1vhqB1 VAL 178 HG23 -0.07 0.02 -0.08 -0.04 0.95 0.78 1vhqB1 ASP 179 H -0.01 0.03 -0.27 -0.55 8.40 7.60 1vhqB1 ASP 179 HA -0.02 0.16 0.78 -0.75 4.63 4.80 1vhqB1 ASP 179 HB2 -0.01 0.05 0.14 -0.04 2.71 2.85 1vhqB1 ASP 179 HB3 -0.01 -0.07 0.03 -0.04 2.70 2.61 1vhqB1 ASP 180 H -0.01 0.41 -0.34 -0.55 8.40 7.92 1vhqB1 ASP 180 HA -0.00 0.18 0.83 -0.75 4.63 4.89 1vhqB1 ASP 180 HB2 -0.01 -0.13 -0.20 -0.04 2.71 2.33 1vhqB1 ASP 180 HB3 -0.01 0.05 -0.04 -0.04 2.70 2.66 1vhqB1 ILE 181 H -0.01 0.18 0.19 -0.55 8.25 8.07 1vhqB1 ILE 181 HA 0.00 0.25 1.01 -0.75 4.18 4.69 1vhqB1 ILE 181 HB 0.01 0.10 0.05 -0.04 1.89 2.01 1vhqB1 ILE 181 HG12 -0.00 -0.09 -0.02 -0.04 1.49 1.34 1vhqB1 ILE 181 HG13 -0.00 -0.01 -0.24 -0.04 1.21 0.92 1vhqB1 ILE 181 HG23 0.01 -0.03 -0.29 -0.04 0.93 0.58 1vhqB1 ILE 181 HD13 0.01 0.02 -0.16 -0.04 0.88 0.70 1vhqB1 VAL 182 H -0.00 0.65 0.34 -0.55 8.24 8.68 1vhqB1 VAL 182 HA -0.02 0.13 0.77 -0.75 4.13 4.25 1vhqB1 VAL 182 HB -0.04 -0.07 0.00 -0.04 2.12 1.97 1vhqB1 VAL 182 HG13 -0.05 0.02 -0.31 -0.04 0.97 0.58 1vhqB1 VAL 182 HG23 -0.07 0.02 -0.22 -0.04 0.95 0.64 1vhqB1 VAL 183 H -0.01 0.19 0.12 -0.55 8.24 7.98 1vhqB1 VAL 183 HA 0.00 0.42 1.15 -0.75 4.13 4.95 1vhqB1 VAL 183 HB -0.00 -0.08 0.05 -0.04 2.12 2.04 1vhqB1 VAL 183 HG13 0.00 0.01 -0.31 -0.04 0.97 0.62 1vhqB1 VAL 183 HG23 0.00 -0.00 -0.20 -0.04 0.95 0.71 1vhqB1 ASP 184 H -0.00 0.81 0.19 -0.55 8.40 8.85 1vhqB1 ASP 184 HA -0.01 0.07 0.83 -0.75 4.63 4.76 1vhqB1 ASP 184 HB2 -0.02 0.30 0.23 -0.04 2.71 3.18 1vhqB1 ASP 184 HB3 -0.01 -0.01 0.27 -0.04 2.70 2.91 1vhqB1 GLU 185 H -0.01 0.27 -0.02 -0.55 8.60 8.30 1vhqB1 GLU 185 HA -0.00 0.13 0.59 -0.75 4.29 4.25 1vhqB1 GLU 185 HB2 -0.01 -0.04 0.08 -0.04 2.09 2.09 1vhqB1 GLU 185 HB3 -0.01 0.07 0.04 -0.04 1.99 2.04 1vhqB1 GLU 185 HG2 -0.01 0.06 -0.00 -0.04 2.34 2.35 1vhqB1 GLU 185 HG3 -0.01 -0.00 0.05 -0.04 2.34 2.33 1vhqB1 ASP 186 H -0.01 0.03 -0.11 -0.55 8.40 7.77 1vhqB1 ASP 186 HA -0.02 0.13 0.42 -0.75 4.63 4.40 1vhqB1 ASP 186 HB2 -0.02 -0.06 0.07 -0.04 2.71 2.66 1vhqB1 ASP 186 HB3 -0.04 0.09 -0.04 -0.04 2.70 2.67 1vhqB1 ASN 187 H 0.00 -0.06 -0.30 -0.55 8.53 7.63 1vhqB1 ASN 187 HA 0.06 0.27 0.75 -0.75 4.76 5.09 1vhqB1 ASN 187 HB2 0.02 -0.10 0.03 -0.04 2.88 2.79 1vhqB1 ASN 187 HB3 0.05 0.09 0.06 -0.04 2.79 2.94 1vhqB1 ASN 187 HD21 -0.05 0.02 -0.08 -0.04 7.03 6.89 1vhqB1 ASN 187 HD22 0.04 -0.11 -0.01 -0.04 7.74 7.62 1vhqB1 LYS 188 H 0.00 0.14 -0.32 -0.55 8.42 7.69 1vhqB1 LYS 188 HA 0.01 -0.04 0.31 -0.75 4.32 3.85 1vhqB1 LYS 188 HB2 0.02 0.20 -0.34 -0.04 1.87 1.71 1vhqB1 LYS 188 HB3 0.02 -0.09 0.11 -0.04 1.79 1.79 1vhqB1 LYS 188 HG2 -0.00 -0.07 0.01 -0.04 1.46 1.36 1vhqB1 LYS 188 HG3 -0.01 0.06 -0.16 -0.04 1.46 1.31 1vhqB1 LYS 188 HD2 -0.03 -0.00 -0.23 -0.04 1.69 1.39 1vhqB1 LYS 188 HD3 -0.00 0.06 -0.09 -0.04 1.68 1.61 1vhqB1 LYS 188 HE2 -0.02 -0.07 0.00 -0.04 2.99 2.85 1vhqB1 LYS 188 HE3 -0.03 0.01 0.04 -0.04 2.99 2.97 1vhqB1 ILE 189 H 0.01 0.20 -0.00 -0.55 8.25 7.90 1vhqB1 ILE 189 HA 0.06 0.32 0.94 -0.75 4.18 4.75 1vhqB1 ILE 189 HB -0.04 -0.15 0.09 -0.04 1.89 1.75 1vhqB1 ILE 189 HG12 -0.03 0.05 -0.03 -0.04 1.49 1.44 1vhqB1 ILE 189 HG13 -0.03 0.20 -0.54 -0.04 1.21 0.80 1vhqB1 ILE 189 HG23 -0.05 -0.01 -0.15 -0.04 0.93 0.68 1vhqB1 ILE 189 HD13 -0.38 -0.02 -0.08 -0.04 0.88 0.36 1vhqB1 VAL 190 H 0.09 0.78 0.37 -0.55 8.24 8.93 1vhqB1 VAL 190 HA 0.03 0.23 1.15 -0.75 4.13 4.78 1vhqB1 VAL 190 HB 0.06 -0.04 0.17 -0.04 2.12 2.27 1vhqB1 VAL 190 HG13 0.03 -0.01 -0.05 -0.04 0.97 0.90 1vhqB1 VAL 190 HG23 0.03 0.01 -0.19 -0.04 0.95 0.76 1vhqB1 THR 191 H 0.02 0.67 0.42 -0.55 8.28 8.84 1vhqB1 THR 191 HA 0.08 0.42 0.88 -0.75 4.39 5.02 1vhqB1 THR 191 HB 0.04 0.11 0.20 -0.04 4.32 4.63 1vhqB1 THR 191 HG23 0.04 -0.00 -0.08 -0.04 1.22 1.14 1vhqB1 THR 192 H 0.05 0.47 0.22 -0.55 8.28 8.48 1vhqB1 THR 192 HA 0.01 0.18 0.53 -0.75 4.39 4.36 1vhqB1 THR 192 HB 0.02 0.03 -0.16 -0.04 4.32 4.17 1vhqB1 THR 192 HG23 0.02 -0.04 -0.22 -0.04 1.22 0.94 1vhqB1 PRO 193 HA 0.04 0.14 0.40 -0.51 4.44 4.51 1vhqB1 PRO 193 HB2 0.02 0.05 -0.15 -0.04 2.28 2.16 1vhqB1 PRO 193 HB3 0.04 0.05 -0.23 -0.04 2.02 1.84 1vhqB1 PRO 193 HG2 0.01 0.03 -0.39 -0.04 2.03 1.64 1vhqB1 PRO 193 HG3 0.03 -0.04 -0.12 -0.04 2.03 1.85 1vhqB1 PRO 193 HD2 0.00 0.20 0.16 -0.04 3.68 4.00 1vhqB1 PRO 193 HD3 0.01 0.17 0.06 -0.04 3.65 3.84 1vhqB1 ALA 194 H -0.01 0.16 -0.09 -0.55 8.40 7.92 1vhqB1 ALA 194 HA -0.08 0.02 0.38 -0.75 4.34 3.91 1vhqB1 ALA 194 HB3 0.04 0.02 -0.03 -0.04 1.41 1.40 1vhqB1 TYR 195 H 0.16 0.04 0.19 -0.55 8.29 8.13 1vhqB1 TYR 195 HA 0.05 0.05 0.10 -0.75 4.56 4.00 1vhqB1 TYR 195 HB2 0.04 -0.10 0.17 -0.04 3.06 3.14 1vhqB1 TYR 195 HB3 0.05 0.07 0.15 -0.04 2.98 3.22 1vhqB1 TYR 195 HD2 0.04 0.09 -0.03 -0.04 7.15 7.21 1vhqB1 TYR 195 HE2 0.12 -0.02 -0.19 -0.04 6.85 6.72 1vhqB1 LEU 197 HA 0.05 -0.04 0.38 -0.75 4.35 3.99 1vhqB1 LEU 197 HB2 0.01 0.00 0.06 -0.04 1.64 1.67 1vhqB1 LEU 197 HB3 0.02 -0.10 0.05 -0.04 1.64 1.57 1vhqB1 LEU 197 HG 0.04 0.07 0.15 -0.04 1.64 1.86 1vhqB1 LEU 197 HD13 0.03 -0.05 0.08 -0.04 0.93 0.95 1vhqB1 LEU 197 HD23 0.03 -0.03 0.10 -0.04 0.89 0.95 1vhqB1 ALA 198 H -0.06 0.69 0.04 -0.55 8.40 8.52 1vhqB1 ALA 198 HA -0.07 -0.11 0.23 -0.75 4.34 3.64 1vhqB1 ALA 198 HB3 -0.47 -0.02 -0.12 -0.04 1.41 0.76 1vhqB1 GLN 199 H -0.01 0.01 0.21 -0.55 8.47 8.13 1vhqB1 GLN 199 HA 0.09 0.25 0.72 -0.75 4.36 4.66 1vhqB1 GLN 199 HB2 0.02 -0.08 0.09 -0.04 2.15 2.15 1vhqB1 GLN 199 HB3 0.04 -0.00 0.12 -0.04 2.02 2.14 1vhqB1 GLN 199 HG2 0.02 0.08 0.03 -0.04 2.40 2.50 1vhqB1 GLN 199 HG3 0.03 -0.03 0.04 -0.04 2.39 2.38 1vhqB1 GLN 199 HE21 0.06 -0.06 -0.07 -0.04 6.97 6.86 1vhqB1 GLN 199 HE22 0.05 0.55 -0.11 -0.04 7.69 8.13 1vhqB1 ASN 200 H 0.00 0.10 0.07 -0.55 8.53 8.15 1vhqB1 ASN 200 HA 0.16 0.23 0.45 -0.75 4.76 4.85 1vhqB1 ASN 200 HB2 0.06 -0.11 0.18 -0.04 2.88 2.97 1vhqB1 ASN 200 HB3 0.06 0.26 0.06 -0.04 2.79 3.14 1vhqB1 ASN 200 HD21 0.01 0.05 -0.06 -0.04 7.03 6.99 1vhqB1 ASN 200 HD22 0.03 0.15 -0.12 -0.04 7.74 7.76 1vhqB1 ILE 201 H 0.12 0.25 0.13 -0.55 8.25 8.21 1vhqB1 ILE 201 HA 0.14 0.07 0.36 -0.75 4.18 3.99 1vhqB1 ILE 201 HB 0.11 0.03 0.12 -0.04 1.89 2.10 1vhqB1 ILE 201 HG12 -0.04 0.06 -0.06 -0.04 1.49 1.40 1vhqB1 ILE 201 HG13 0.09 -0.07 0.06 -0.04 1.21 1.24 1vhqB1 ILE 201 HG23 -0.02 0.03 0.04 -0.04 0.93 0.94 1vhqB1 ILE 201 HD13 -0.55 0.02 0.01 -0.04 0.88 0.32 1vhqB1 ALA 202 H 0.01 0.11 -0.11 -0.55 8.40 7.87 1vhqB1 ALA 202 HA -0.01 0.13 0.30 -0.75 4.34 4.00 1vhqB1 ALA 202 HB3 -0.01 0.03 0.02 -0.04 1.41 1.42 1vhqB1 GLU 203 H -0.03 0.03 -0.35 -0.55 8.60 7.71 1vhqB1 GLU 203 HA -0.04 0.12 0.45 -0.75 4.29 4.07 1vhqB1 GLU 203 HB2 -0.06 -0.06 0.16 -0.04 2.09 2.09 1vhqB1 GLU 203 HB3 -0.07 0.06 -0.01 -0.04 1.99 1.92 1vhqB1 GLU 203 HG2 -0.02 0.08 0.01 -0.04 2.34 2.38 1vhqB1 GLU 203 HG3 -0.01 -0.02 -0.00 -0.04 2.34 2.27 1vhqB1 ALA 204 H -0.17 0.36 -0.12 -0.55 8.40 7.92 1vhqB1 ALA 204 HA -0.19 0.04 0.38 -0.75 4.34 3.82 1vhqB1 ALA 204 HB3 -0.38 0.02 0.03 -0.04 1.41 1.04 1vhqB1 ALA 205 H -0.04 0.54 -0.19 -0.55 8.40 8.16 1vhqB1 ALA 205 HA -0.01 -0.02 0.28 -0.75 4.34 3.83 1vhqB1 ALA 205 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1vhqB1 SER 206 H -0.03 0.38 -0.26 -0.55 8.46 8.01 1vhqB1 SER 206 HA -0.01 0.03 0.35 -0.75 4.49 4.10 1vhqB1 SER 206 HB2 -0.01 -0.00 0.11 -0.04 3.95 4.01 1vhqB1 SER 206 HB3 -0.02 0.02 0.15 -0.04 3.93 4.04 1vhqB1 GLY 207 H -0.03 0.33 -0.08 -0.55 8.43 8.11 1vhqB1 GLY 207 HA2 -0.01 0.05 0.23 -0.51 4.01 3.77 1vhqB1 GLY 207 HA3 -0.02 0.19 0.39 -0.51 4.01 4.07 1vhqB1 ILE 208 H -0.01 0.50 -0.04 -0.55 8.25 8.15 1vhqB1 ILE 208 HA 0.01 0.01 0.34 -0.75 4.18 3.79 1vhqB1 ILE 208 HB 0.00 0.04 0.03 -0.04 1.89 1.92 1vhqB1 ILE 208 HG12 0.02 -0.01 -0.03 -0.04 1.49 1.43 1vhqB1 ILE 208 HG13 -0.00 0.11 0.06 -0.04 1.21 1.33 1vhqB1 ILE 208 HG23 0.01 -0.00 -0.22 -0.04 0.93 0.68 1vhqB1 ILE 208 HD13 0.04 -0.04 -0.09 -0.04 0.88 0.75 1vhqB1 ASP 209 H -0.00 0.70 -0.14 -0.55 8.40 8.41 1vhqB1 ASP 209 HA 0.00 -0.01 0.35 -0.75 4.63 4.23 1vhqB1 ASP 209 HB2 -0.00 0.14 0.13 -0.04 2.71 2.94 1vhqB1 ASP 209 HB3 -0.00 -0.02 -0.00 -0.04 2.70 2.63 1vhqB1 LYS 210 H -0.00 0.39 -0.31 -0.55 8.42 7.94 1vhqB1 LYS 210 HA 0.00 0.01 0.33 -0.75 4.32 3.90 1vhqB1 LYS 210 HB2 -0.00 0.12 0.11 -0.04 1.87 2.05 1vhqB1 LYS 210 HB3 0.00 0.09 0.04 -0.04 1.79 1.88 1vhqB1 LYS 210 HG2 0.00 -0.04 -0.08 -0.04 1.46 1.31 1vhqB1 LYS 210 HG3 0.00 -0.03 0.04 -0.04 1.46 1.43 1vhqB1 LYS 210 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 1vhqB1 LYS 210 HD3 -0.00 -0.05 0.03 -0.04 1.68 1.62 1vhqB1 LYS 210 HE2 -0.00 -0.07 0.02 -0.04 2.99 2.90 1vhqB1 LYS 210 HE3 -0.00 0.08 0.02 -0.04 2.99 3.05 1vhqB1 LEU 211 H 0.01 0.52 -0.14 -0.55 8.37 8.21 1vhqB1 LEU 211 HA 0.02 0.00 0.24 -0.75 4.35 3.86 1vhqB1 LEU 211 HB2 0.02 0.01 -0.04 -0.04 1.64 1.59 1vhqB1 LEU 211 HB3 0.02 0.06 0.12 -0.04 1.64 1.79 1vhqB1 LEU 211 HG 0.04 -0.01 -0.09 -0.04 1.64 1.54 1vhqB1 LEU 211 HD13 0.05 -0.03 -0.22 -0.04 0.93 0.69 1vhqB1 LEU 211 HD23 0.03 -0.01 -0.28 -0.04 0.89 0.58 1vhqB1 VAL 212 H 0.01 0.68 -0.07 -0.55 8.24 8.31 1vhqB1 VAL 212 HA 0.02 0.01 0.29 -0.75 4.13 3.68 1vhqB1 VAL 212 HB 0.01 0.07 0.04 -0.04 2.12 2.19 1vhqB1 VAL 212 HG13 0.01 -0.01 -0.28 -0.04 0.97 0.64 1vhqB1 VAL 212 HG23 0.01 0.01 -0.01 -0.04 0.95 0.92 1vhqB1 SER 213 H 0.01 0.53 -0.24 -0.55 8.46 8.21 1vhqB1 SER 213 HA 0.01 0.04 0.43 -0.75 4.49 4.21 1vhqB1 SER 213 HB2 0.00 0.00 0.08 -0.04 3.95 4.00 1vhqB1 SER 213 HB3 0.00 0.07 0.11 -0.04 3.93 4.07 1vhqB1 ARG 214 H 0.01 0.58 -0.10 -0.55 8.46 8.39 1vhqB1 ARG 214 HA 0.01 -0.01 0.42 -0.75 4.34 4.00 1vhqB1 ARG 214 HB2 0.01 -0.02 0.08 -0.04 1.90 1.93 1vhqB1 ARG 214 HB3 0.01 0.06 0.11 -0.04 1.80 1.94 1vhqB1 ARG 214 HG2 0.01 -0.06 -0.07 -0.04 1.67 1.52 1vhqB1 ARG 214 HG3 0.01 0.04 -0.13 -0.04 1.67 1.56 1vhqB1 ARG 214 HD2 0.01 0.01 0.06 -0.04 3.22 3.25 1vhqB1 ARG 214 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 1vhqB1 VAL 215 H 0.02 0.57 -0.18 -0.55 8.24 8.10 1vhqB1 VAL 215 HA 0.03 0.01 0.18 -0.75 4.13 3.59 1vhqB1 VAL 215 HB 0.02 0.06 0.07 -0.04 2.12 2.24 1vhqB1 VAL 215 HG13 0.03 -0.00 -0.23 -0.04 0.97 0.73 1vhqB1 VAL 215 HG23 0.04 0.01 -0.12 -0.04 0.95 0.84 1vhqB1 LEU 216 H 0.01 0.54 -0.20 -0.55 8.37 8.18 1vhqB1 LEU 216 HA 0.01 0.00 0.31 -0.75 4.35 3.93 1vhqB1 LEU 216 HB2 0.01 0.07 0.14 -0.04 1.64 1.82 1vhqB1 LEU 216 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.58 1vhqB1 LEU 216 HG 0.01 0.12 0.01 -0.04 1.64 1.74 1vhqB1 LEU 216 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 1vhqB1 LEU 216 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.75 1vhqB1 VAL 217 H 0.01 0.47 -0.13 -0.55 8.24 8.03 1vhqB1 VAL 217 HA 0.00 -0.00 0.40 -0.75 4.13 3.78 1vhqB1 VAL 217 HB 0.01 0.08 0.20 -0.04 2.12 2.36 1vhqB1 VAL 217 HG13 0.00 -0.03 -0.10 -0.04 0.97 0.80 1vhqB1 VAL 217 HG23 0.00 -0.01 0.03 -0.04 0.95 0.93 1vhqB1 LEU 218 H 0.01 0.56 -0.09 -0.55 8.37 8.30 1vhqB1 LEU 218 HA 0.00 -0.09 0.35 -0.75 4.35 3.86 1vhqB1 LEU 218 HB2 0.02 0.10 0.12 -0.04 1.64 1.83 1vhqB1 LEU 218 HB3 0.01 0.04 -0.04 -0.04 1.64 1.61 1vhqB1 LEU 218 HG 0.01 0.02 0.03 -0.04 1.64 1.66 1vhqB1 LEU 218 HD13 0.00 -0.03 -0.00 -0.04 0.93 0.86 1vhqB1 LEU 218 HD23 0.02 -0.03 -0.14 -0.04 0.89 0.70 1vhqB1 ALA 219 H 0.01 0.34 -0.40 -0.55 8.40 7.80 1vhqB1 ALA 219 HA 0.01 0.13 0.49 -0.75 4.34 4.22 1vhqB1 ALA 219 HB3 0.02 -0.00 0.08 -0.04 1.41 1.46