============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. HIS 3 0.900 65.283 32.626 37.068 -99.200 -91.000 TYR 5 0.840 63.547 37.798 40.140 -99.200 -91.000 PHE 10 1.000 63.970 43.987 40.652 -99.200 -91.000 TYR 18 0.840 76.180 49.230 39.350 -99.200 -91.000 PHE 21 1.000 79.475 47.613 31.784 -99.200 -91.000 HIS 22 0.900 78.747 49.713 36.244 -99.200 -91.000 TRP 29 1.040 78.564 35.384 31.808 -99.200 -91.000 TRP6 29 1.020 77.044 36.254 33.397 -99.200 -91.000 PHE 30 1.000 85.250 32.959 26.157 -99.200 -91.000 HIS 32 0.900 80.228 30.442 35.437 -99.200 -91.000 PHE 59 1.000 76.877 23.869 15.167 -99.200 -91.000 TYR 69 0.840 71.416 13.904 22.581 -99.200 -91.000 PHE 90 1.000 68.486 20.088 8.780 -99.200 -91.000 HIS 95 0.900 66.022 25.779 24.251 -99.200 -91.000 TRP 98 1.040 74.351 29.818 24.659 -99.200 -91.000 TRP6 98 1.020 76.289 28.727 23.891 -99.200 -91.000 PHE 116 1.000 91.612 49.804 23.473 -99.200 -91.000 HIS 119 0.900 85.698 54.933 28.127 -99.200 -91.000 TYR 121 0.840 84.765 49.098 24.729 -99.200 -91.000 HIS 141 0.900 88.785 42.874 10.549 -99.200 -91.000 TYR 153 0.840 90.356 40.449 15.337 -99.200 -91.000 PHE 158 1.000 76.328 35.584 4.706 -99.200 -91.000 TYR 165 0.840 84.346 38.746 2.740 -99.200 -91.000 PHE 169 1.000 71.402 32.688 7.587 -99.200 -91.000 PHE 172 1.000 76.543 34.713 9.123 -99.200 -91.000 HIS 183 0.900 88.226 31.441 18.764 -99.200 -91.000 PHE 201 1.000 61.923 37.547 12.564 -99.200 -91.000 TRP 256 1.040 83.957 55.373 14.466 -99.200 -91.000 TRP6 256 1.020 82.421 54.293 13.019 -99.200 -91.000 HIS 271 0.900 83.117 54.283 25.482 -99.200 -91.000 TYR 277 0.840 91.266 54.708 8.255 -99.200 -91.000 HIS 280 0.900 100.094 48.199 3.426 -99.200 -91.000 HIS 286 0.900 93.836 58.383 17.946 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vhqA1 MET 1 HA -0.06 -0.11 0.14 -0.75 4.52 3.75 2vhqA1 MET 1 HB2 -0.33 0.05 -0.12 -0.04 2.15 1.70 2vhqA1 MET 1 HB3 -0.23 0.03 0.08 -0.04 2.03 1.86 2vhqA1 MET 1 HG2 -0.05 -0.12 0.05 -0.04 2.63 2.47 2vhqA1 MET 1 HG3 -0.01 0.06 0.01 -0.04 2.56 2.59 2vhqA1 MET 1 HE3 0.08 0.03 -0.05 -0.04 2.10 2.13 2vhqA1 ILE 2 H -0.10 -0.00 0.09 -0.55 8.25 7.68 2vhqA1 ILE 2 HA -0.01 0.21 0.90 -0.75 4.18 4.53 2vhqA1 ILE 2 HB -0.02 0.04 0.10 -0.04 1.89 1.97 2vhqA1 ILE 2 HG12 -0.07 -0.07 0.06 -0.04 1.49 1.36 2vhqA1 ILE 2 HG13 -0.08 -0.01 -0.27 -0.04 1.21 0.81 2vhqA1 ILE 2 HG23 -0.01 0.00 0.00 -0.04 0.93 0.88 2vhqA1 ILE 2 HD13 -0.03 0.01 -0.03 -0.04 0.88 0.79 2vhqA1 HIS 3 H 0.07 0.23 0.14 -0.55 8.41 8.30 2vhqA1 HIS 3 HA -0.13 0.14 0.77 -0.75 4.63 4.65 2vhqA1 HIS 3 HB2 -0.09 -0.01 -0.01 -0.04 3.26 3.12 2vhqA1 HIS 3 HB3 -0.42 0.01 0.01 -0.04 3.20 2.76 2vhqA1 HIS 3 HD2 0.08 0.05 -0.20 -0.04 6.97 6.85 2vhqA1 HIS 3 HE1 0.04 -0.07 -0.17 -0.04 7.75 7.50 2vhqA1 LEU 4 H -0.22 0.19 0.13 -0.55 8.37 7.93 2vhqA1 LEU 4 HA -0.14 0.17 0.85 -0.75 4.35 4.48 2vhqA1 LEU 4 HB2 -0.09 -0.02 0.05 -0.04 1.64 1.54 2vhqA1 LEU 4 HB3 -0.06 0.02 0.00 -0.04 1.64 1.56 2vhqA1 LEU 4 HG -0.08 -0.01 -0.09 -0.04 1.64 1.42 2vhqA1 LEU 4 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.83 2vhqA1 LEU 4 HD23 -0.04 0.03 -0.17 -0.04 0.89 0.66 2vhqA1 TYR 5 H 0.03 0.26 0.18 -0.55 8.29 8.21 2vhqA1 TYR 5 HA 0.08 0.12 0.92 -0.75 4.56 4.94 2vhqA1 TYR 5 HB2 0.06 0.01 -0.02 -0.04 3.06 3.07 2vhqA1 TYR 5 HB3 0.17 0.02 0.01 -0.04 2.98 3.13 2vhqA1 TYR 5 HD2 0.11 -0.05 -0.15 -0.04 7.15 7.02 2vhqA1 TYR 5 HE2 0.09 0.04 -0.09 -0.04 6.85 6.85 2vhqA1 ASP 6 H 0.18 0.04 0.17 -0.55 8.40 8.23 2vhqA1 ASP 6 HA 0.08 0.29 0.58 -0.75 4.63 4.82 2vhqA1 ASP 6 HB2 0.05 -0.04 0.23 -0.04 2.71 2.92 2vhqA1 ASP 6 HB3 0.05 0.14 0.11 -0.04 2.70 2.97 2vhqA1 ALA 7 H 0.06 0.22 0.14 -0.55 8.40 8.27 2vhqA1 ALA 7 HA 0.10 0.13 0.37 -0.75 4.34 4.19 2vhqA1 ALA 7 HB3 0.05 0.04 0.10 -0.04 1.41 1.56 2vhqA1 LYS 8 H 0.08 0.06 -0.14 -0.55 8.42 7.86 2vhqA1 LYS 8 HA 0.06 0.16 0.45 -0.75 4.32 4.23 2vhqA1 LYS 8 HB2 0.06 -0.05 0.11 -0.04 1.87 1.94 2vhqA1 LYS 8 HB3 0.04 0.08 -0.01 -0.04 1.79 1.87 2vhqA1 LYS 8 HG2 0.03 0.06 0.02 -0.04 1.46 1.54 2vhqA1 LYS 8 HG3 0.04 -0.07 0.03 -0.04 1.46 1.42 2vhqA1 LYS 8 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 2vhqA1 LYS 8 HD3 0.03 0.04 0.01 -0.04 1.68 1.71 2vhqA1 LYS 8 HE2 0.02 0.03 0.01 -0.04 2.99 3.01 2vhqA1 LYS 8 HE3 0.02 0.03 0.00 -0.04 2.99 3.00 2vhqA1 SER 9 H 0.12 0.01 -0.06 -0.55 8.46 7.99 2vhqA1 SER 9 HA 0.10 0.11 0.51 -0.75 4.49 4.46 2vhqA1 SER 9 HB2 0.20 0.11 0.13 -0.04 3.95 4.35 2vhqA1 SER 9 HB3 0.12 0.00 0.13 -0.04 3.93 4.14 2vhqA1 PHE 10 H 0.26 0.41 -0.24 -0.55 8.34 8.22 2vhqA1 PHE 10 HA -0.24 0.07 0.48 -0.75 4.62 4.17 2vhqA1 PHE 10 HB2 -0.05 -0.01 0.03 -0.04 3.15 3.08 2vhqA1 PHE 10 HB3 -0.03 0.07 0.09 -0.04 3.06 3.15 2vhqA1 PHE 10 HD2 -0.34 -0.00 -0.07 -0.04 7.28 6.84 2vhqA1 PHE 10 HE2 -0.13 0.02 -0.04 -0.04 7.38 7.19 2vhqA1 PHE 10 HZ -0.07 0.05 -0.04 -0.04 7.32 7.22 2vhqA1 ALA 11 H 0.10 0.49 -0.06 -0.55 8.40 8.38 2vhqA1 ALA 11 HA -0.16 0.04 0.48 -0.75 4.34 3.95 2vhqA1 ALA 11 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 2vhqA1 LYS 12 H -0.01 0.40 -0.19 -0.55 8.42 8.06 2vhqA1 LYS 12 HA -0.03 0.02 0.47 -0.75 4.32 4.03 2vhqA1 LYS 12 HB2 0.03 0.10 0.20 -0.04 1.87 2.16 2vhqA1 LYS 12 HB3 0.01 -0.01 -0.00 -0.04 1.79 1.75 2vhqA1 LYS 12 HG2 0.01 -0.02 0.04 -0.04 1.46 1.44 2vhqA1 LYS 12 HG3 0.02 0.13 0.07 -0.04 1.46 1.64 2vhqA1 LYS 12 HD2 0.04 -0.07 -0.04 -0.04 1.69 1.58 2vhqA1 LYS 12 HD3 0.03 0.01 0.00 -0.04 1.68 1.68 2vhqA1 LYS 12 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 2vhqA1 LYS 12 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 2vhqA1 LEU 13 H -0.08 0.58 -0.04 -0.55 8.37 8.29 2vhqA1 LEU 13 HA -0.05 -0.00 0.46 -0.75 4.35 4.01 2vhqA1 LEU 13 HB2 -0.06 -0.00 0.16 -0.04 1.64 1.70 2vhqA1 LEU 13 HB3 -0.39 0.11 0.25 -0.04 1.64 1.57 2vhqA1 LEU 13 HG -0.20 0.01 -0.21 -0.04 1.64 1.19 2vhqA1 LEU 13 HD13 -0.00 0.02 0.08 -0.04 0.93 0.99 2vhqA1 LEU 13 HD23 -0.34 -0.01 -0.01 -0.04 0.89 0.48 2vhqA1 ARG 14 H -0.43 0.62 -0.07 -0.55 8.46 8.04 2vhqA1 ARG 14 HA -0.18 0.04 0.37 -0.75 4.34 3.81 2vhqA1 ARG 14 HB2 -0.37 0.07 0.16 -0.04 1.90 1.71 2vhqA1 ARG 14 HB3 -0.18 -0.04 0.01 -0.04 1.80 1.55 2vhqA1 ARG 14 HG2 -0.97 -0.00 0.04 -0.04 1.67 0.70 2vhqA1 ARG 14 HG3 -0.63 -0.05 -0.01 -0.04 1.67 0.94 2vhqA1 ARG 14 HD2 -0.10 -0.04 -0.02 -0.04 3.22 3.02 2vhqA1 ARG 14 HD3 -0.17 0.01 0.03 -0.04 3.22 3.05 2vhqA1 ALA 15 H -0.10 0.51 -0.24 -0.55 8.40 8.01 2vhqA1 ALA 15 HA -0.01 0.01 0.54 -0.75 4.34 4.13 2vhqA1 ALA 15 HB3 -0.03 0.01 0.11 -0.04 1.41 1.46 2vhqA1 ALA 16 H -0.01 0.57 -0.07 -0.55 8.40 8.35 2vhqA1 ALA 16 HA 0.06 -0.01 0.48 -0.75 4.34 4.12 2vhqA1 ALA 16 HB3 0.03 0.02 0.11 -0.04 1.41 1.52 2vhqA1 GLN 17 H 0.02 0.72 0.02 -0.55 8.47 8.68 2vhqA1 GLN 17 HA 0.08 0.00 0.44 -0.75 4.36 4.13 2vhqA1 GLN 17 HB2 0.01 0.07 0.11 -0.04 2.15 2.29 2vhqA1 GLN 17 HB3 0.01 -0.03 0.00 -0.04 2.02 1.96 2vhqA1 GLN 17 HG2 0.02 -0.01 -0.19 -0.04 2.40 2.18 2vhqA1 GLN 17 HG3 -0.00 0.05 0.00 -0.04 2.39 2.40 2vhqA1 GLN 17 HE21 -0.04 -0.13 0.01 -0.04 6.97 6.78 2vhqA1 GLN 17 HE22 -0.00 0.56 0.21 -0.04 7.69 8.42 2vhqA1 TYR 18 H 0.18 0.60 -0.13 -0.55 8.29 8.38 2vhqA1 TYR 18 HA 0.17 0.04 0.48 -0.75 4.56 4.50 2vhqA1 TYR 18 HB2 0.02 0.15 0.19 -0.04 3.06 3.37 2vhqA1 TYR 18 HB3 0.04 0.10 0.16 -0.04 2.98 3.24 2vhqA1 TYR 18 HD2 0.04 0.01 -0.07 -0.04 7.15 7.08 2vhqA1 TYR 18 HE2 -0.15 -0.02 -0.01 -0.04 6.85 6.63 2vhqA1 ALA 19 H 0.20 0.51 -0.21 -0.55 8.40 8.35 2vhqA1 ALA 19 HA 0.15 -0.05 0.46 -0.75 4.34 4.14 2vhqA1 ALA 19 HB3 0.10 0.03 0.11 -0.04 1.41 1.61 2vhqA1 ALA 20 H 0.12 0.55 -0.16 -0.55 8.40 8.36 2vhqA1 ALA 20 HA 0.15 -0.05 0.42 -0.75 4.34 4.10 2vhqA1 ALA 20 HB3 0.16 0.03 0.09 -0.04 1.41 1.65 2vhqA1 PHE 21 H 0.08 0.33 -0.28 -0.55 8.34 7.92 2vhqA1 PHE 21 HA -0.15 0.09 1.05 -0.75 4.62 4.85 2vhqA1 PHE 21 HB2 -0.23 0.14 0.16 -0.04 3.15 3.18 2vhqA1 PHE 21 HB3 -0.44 0.01 0.20 -0.04 3.06 2.78 2vhqA1 PHE 21 HD2 -0.88 0.13 -0.09 -0.04 7.28 6.40 2vhqA1 PHE 21 HE2 -0.24 -0.07 -0.20 -0.04 7.38 6.83 2vhqA1 PHE 21 HZ -0.18 0.10 -0.12 -0.04 7.32 7.08 2vhqA1 HIS 22 H -0.00 0.55 0.19 -0.55 8.41 8.60 2vhqA1 HIS 22 HA -0.18 0.09 0.28 -0.75 4.63 4.07 2vhqA1 HIS 22 HB2 -0.26 0.05 0.09 -0.04 3.26 3.11 2vhqA1 HIS 22 HB3 -0.07 -0.06 0.00 -0.04 3.20 3.03 2vhqA1 HIS 22 HD2 -1.23 0.10 0.16 -0.04 6.97 5.95 2vhqA1 HIS 22 HE1 0.03 -0.02 -0.02 -0.04 7.75 7.69 2vhqA1 THR 23 H 0.03 0.31 0.14 -0.55 8.28 8.22 2vhqA1 THR 23 HA 0.01 0.25 1.08 -0.75 4.39 4.97 2vhqA1 THR 23 HB 0.04 -0.05 0.04 -0.04 4.32 4.31 2vhqA1 THR 23 HG23 0.11 -0.01 -0.17 -0.04 1.22 1.10 2vhqA1 ASP 24 H 0.02 0.53 0.10 -0.55 8.40 8.50 2vhqA1 ASP 24 HA 0.03 -0.07 0.45 -0.75 4.63 4.28 2vhqA1 ASP 24 HB2 0.04 0.14 0.06 -0.04 2.71 2.91 2vhqA1 ASP 24 HB3 0.06 0.01 -0.00 -0.04 2.70 2.73 2vhqA1 ALA 25 H 0.02 -0.00 0.14 -0.55 8.40 8.01 2vhqA1 ALA 25 HA -0.00 0.13 0.49 -0.75 4.34 4.20 2vhqA1 ALA 25 HB3 0.02 -0.01 0.09 -0.04 1.41 1.46 2vhqA1 PRO 26 HA -0.02 0.09 0.26 -0.51 4.44 4.26 2vhqA1 PRO 26 HB2 0.00 0.01 -0.02 -0.04 2.28 2.23 2vhqA1 PRO 26 HB3 -0.01 -0.09 -0.24 -0.04 2.02 1.63 2vhqA1 PRO 26 HG2 -0.01 -0.03 0.01 -0.04 2.03 1.95 2vhqA1 PRO 26 HG3 -0.06 0.12 -0.06 -0.04 2.03 1.99 2vhqA1 PRO 26 HD2 -0.01 0.02 0.17 -0.04 3.68 3.82 2vhqA1 PRO 26 HD3 -0.03 0.25 0.18 -0.04 3.65 4.01 2vhqA1 GLY 27 H 0.04 0.59 0.13 -0.55 8.43 8.65 2vhqA1 GLY 27 HA2 0.09 0.09 0.46 -0.51 4.01 4.15 2vhqA1 GLY 27 HA3 0.06 0.13 0.53 -0.51 4.01 4.22 2vhqA1 SER 28 H 0.10 0.52 -0.16 -0.55 8.46 8.37 2vhqA1 SER 28 HA 0.11 0.07 0.46 -0.75 4.49 4.37 2vhqA1 SER 28 HB2 0.06 -0.07 0.06 -0.04 3.95 3.95 2vhqA1 SER 28 HB3 0.06 -0.00 0.04 -0.04 3.93 3.98 2vhqA1 TRP 29 H 0.32 0.20 -0.04 -0.55 7.97 7.90 2vhqA1 TRP 29 HA 0.02 0.00 0.45 -0.75 4.62 4.34 2vhqA1 TRP 29 HB2 0.00 0.00 0.13 -0.04 3.23 3.32 2vhqA1 TRP 29 HB3 0.05 0.06 0.09 -0.04 3.23 3.39 2vhqA1 TRP 29 HD1 0.01 0.18 -0.62 -0.04 7.22 6.75 2vhqA1 TRP 29 HE1 -0.05 0.00 -0.06 -0.04 10.20 10.06 2vhqA1 TRP 29 HE3 -0.04 -0.04 0.05 -0.04 7.59 7.52 2vhqA1 TRP 29 HZ2 -0.02 -0.02 0.04 -0.04 7.44 7.40 2vhqA1 TRP 29 HZ3 -0.04 -0.07 -0.02 -0.04 7.13 6.96 2vhqA1 TRP 29 HH2 -0.03 0.07 -0.05 -0.04 7.19 7.14 2vhqA1 PHE 30 H 0.40 0.14 -0.17 -0.55 8.34 8.16 2vhqA1 PHE 30 HA 0.14 0.38 0.52 -0.75 4.62 4.91 2vhqA1 PHE 30 HB2 0.09 0.25 0.08 -0.04 3.15 3.52 2vhqA1 PHE 30 HB3 0.07 0.09 0.14 -0.04 3.06 3.32 2vhqA1 PHE 30 HD2 0.04 0.01 -0.26 -0.04 7.28 7.03 2vhqA1 PHE 30 HE2 0.01 0.08 -0.25 -0.04 7.38 7.17 2vhqA1 PHE 30 HZ -0.03 0.03 -0.47 -0.04 7.32 6.81 2vhqA1 ASP 31 H 0.21 0.37 -0.11 -0.55 8.40 8.32 2vhqA1 ASP 31 HA -0.09 0.03 0.47 -0.75 4.63 4.28 2vhqA1 ASP 31 HB2 0.07 0.07 0.18 -0.04 2.71 2.99 2vhqA1 ASP 31 HB3 0.02 -0.07 0.06 -0.04 2.70 2.67 2vhqA1 HIS 32 H 0.07 0.58 -0.06 -0.55 8.41 8.46 2vhqA1 HIS 32 HA -0.14 -0.06 0.50 -0.75 4.63 4.18 2vhqA1 HIS 32 HB2 -0.18 -0.05 0.15 -0.04 3.26 3.15 2vhqA1 HIS 32 HB3 -0.30 0.15 0.26 -0.04 3.20 3.27 2vhqA1 HIS 32 HD2 -0.17 -0.05 0.04 -0.04 6.97 6.74 2vhqA1 HIS 32 HE1 -0.29 0.07 -0.03 -0.04 7.75 7.45 2vhqA1 THR 33 H -0.10 0.73 0.03 -0.55 8.28 8.38 2vhqA1 THR 33 HA -0.31 -0.03 0.52 -0.75 4.39 3.81 2vhqA1 THR 33 HB -0.31 -0.14 0.17 -0.04 4.32 3.99 2vhqA1 THR 33 HG23 -0.05 0.10 0.13 -0.04 1.22 1.36 2vhqA1 SER 34 H -0.37 0.64 -0.12 -0.55 8.46 8.07 2vhqA1 SER 34 HA -0.30 0.05 0.58 -0.75 4.49 4.07 2vhqA1 SER 34 HB2 -0.27 0.11 0.21 -0.04 3.95 3.96 2vhqA1 SER 34 HB3 -0.21 -0.10 0.02 -0.04 3.93 3.60 2vhqA1 GLY 35 H -0.24 0.52 -0.14 -0.55 8.43 8.02 2vhqA1 GLY 35 HA2 -0.14 -0.03 0.45 -0.51 4.01 3.78 2vhqA1 GLY 35 HA3 -0.21 0.04 0.32 -0.51 4.01 3.66 2vhqA1 VAL 36 H -0.35 0.48 -0.02 -0.55 8.24 7.81 2vhqA1 VAL 36 HA -0.18 -0.03 0.42 -0.75 4.13 3.58 2vhqA1 VAL 36 HB -0.25 0.12 0.18 -0.04 2.12 2.12 2vhqA1 VAL 36 HG13 -0.12 0.00 -0.14 -0.04 0.97 0.68 2vhqA1 VAL 36 HG23 -0.37 0.05 0.07 -0.04 0.95 0.65 2vhqA1 LEU 37 H -0.20 0.63 -0.14 -0.55 8.37 8.12 2vhqA1 LEU 37 HA -0.07 -0.05 0.43 -0.75 4.35 3.91 2vhqA1 LEU 37 HB2 -0.14 0.17 0.23 -0.04 1.64 1.85 2vhqA1 LEU 37 HB3 -0.05 -0.06 0.05 -0.04 1.64 1.54 2vhqA1 LEU 37 HG -0.23 0.05 0.08 -0.04 1.64 1.49 2vhqA1 LEU 37 HD13 -0.19 0.01 0.00 -0.04 0.93 0.71 2vhqA1 LEU 37 HD23 0.05 -0.04 -0.01 -0.04 0.89 0.84 2vhqA1 GLU 38 H -0.11 0.67 -0.06 -0.55 8.60 8.55 2vhqA1 GLU 38 HA -0.05 -0.01 0.42 -0.75 4.29 3.90 2vhqA1 GLU 38 HB2 -0.09 0.09 0.16 -0.04 2.09 2.21 2vhqA1 GLU 38 HB3 -0.06 -0.11 0.05 -0.04 1.99 1.83 2vhqA1 GLU 38 HG2 -0.05 -0.10 0.04 -0.04 2.34 2.19 2vhqA1 GLU 38 HG3 -0.08 0.07 0.07 -0.04 2.34 2.36 2vhqA1 SER 39 H -0.08 0.41 -0.47 -0.55 8.46 7.77 2vhqA1 SER 39 HA -0.04 0.01 0.56 -0.75 4.49 4.26 2vhqA1 SER 39 HB2 -0.05 -0.15 0.11 -0.04 3.95 3.82 2vhqA1 SER 39 HB3 -0.08 0.09 0.10 -0.04 3.93 4.00 2vhqA1 VAL 40 H -0.03 0.48 -0.35 -0.55 8.24 7.78 2vhqA1 VAL 40 HA -0.01 -0.07 0.52 -0.75 4.13 3.82 2vhqA1 VAL 40 HB -0.01 0.23 0.17 -0.04 2.12 2.48 2vhqA1 VAL 40 HG13 0.01 0.01 -0.13 -0.04 0.97 0.82 2vhqA1 VAL 40 HG23 -0.01 0.03 0.02 -0.04 0.95 0.94 2vhqA1 GLU 41 H 0.01 0.05 0.18 -0.55 8.60 8.30 2vhqA1 GLU 41 HA 0.01 0.07 0.43 -0.75 4.29 4.04 2vhqA1 GLU 41 HB2 0.02 0.06 0.18 -0.04 2.09 2.31 2vhqA1 GLU 41 HB3 0.04 -0.07 0.03 -0.04 1.99 1.96 2vhqA1 GLU 41 HG2 0.02 -0.13 0.12 -0.04 2.34 2.30 2vhqA1 GLU 41 HG3 0.02 0.06 0.08 -0.04 2.34 2.45 2vhqA1 ASP 42 H 0.02 0.07 0.16 -0.55 8.40 8.11 2vhqA1 ASP 42 HA 0.01 0.19 0.16 -0.75 4.63 4.24 2vhqA1 ASP 42 HB2 0.02 -0.08 0.13 -0.04 2.71 2.74 2vhqA1 ASP 42 HB3 0.01 0.01 0.00 -0.04 2.70 2.68 2vhqA1 GLY 43 H 0.04 0.03 -0.09 -0.55 8.43 7.87 2vhqA1 GLY 43 HA2 0.02 0.18 0.84 -0.51 4.01 4.54 2vhqA1 GLY 43 HA3 0.06 -0.05 0.33 -0.51 4.01 3.84 2vhqA1 THR 44 H 0.03 0.56 -0.18 -0.55 8.28 8.14 2vhqA1 THR 44 HA -0.04 0.06 0.51 -0.75 4.39 4.17 2vhqA1 THR 44 HB 0.01 0.10 0.02 -0.04 4.32 4.41 2vhqA1 THR 44 HG23 -0.01 0.05 -0.10 -0.04 1.22 1.12 2vhqA1 PRO 45 HA -0.13 0.14 0.48 -0.51 4.44 4.42 2vhqA1 PRO 45 HB2 -0.24 0.03 -0.05 -0.04 2.28 1.98 2vhqA1 PRO 45 HB3 -0.24 -0.02 -0.06 -0.04 2.02 1.66 2vhqA1 PRO 45 HG2 -0.99 -0.00 -0.05 -0.04 2.03 0.94 2vhqA1 PRO 45 HG3 -0.67 -0.00 -0.07 -0.04 2.03 1.25 2vhqA1 PRO 45 HD2 -0.69 0.07 0.16 -0.04 3.68 3.19 2vhqA1 PRO 45 HD3 -0.97 0.25 0.22 -0.04 3.65 3.11 2vhqA1 VAL 46 H 0.01 0.65 0.38 -0.55 8.24 8.74 2vhqA1 VAL 46 HA 0.10 0.17 0.82 -0.75 4.13 4.45 2vhqA1 VAL 46 HB 0.27 -0.02 0.03 -0.04 2.12 2.36 2vhqA1 VAL 46 HG13 0.06 0.06 -0.18 -0.04 0.97 0.87 2vhqA1 VAL 46 HG23 0.17 -0.00 -0.34 -0.04 0.95 0.73 2vhqA1 LEU 47 H 0.01 0.26 0.21 -0.55 8.37 8.31 2vhqA1 LEU 47 HA -0.21 0.26 0.88 -0.75 4.35 4.52 2vhqA1 LEU 47 HB2 -0.52 0.11 -0.30 -0.04 1.64 0.89 2vhqA1 LEU 47 HB3 -0.11 -0.06 -0.06 -0.04 1.64 1.36 2vhqA1 LEU 47 HG -0.30 -0.06 -0.35 -0.04 1.64 0.89 2vhqA1 LEU 47 HD13 -1.26 0.03 -0.18 -0.04 0.93 -0.52 2vhqA1 LEU 47 HD23 -0.52 -0.00 -0.13 -0.04 0.89 0.19 2vhqA1 ALA 48 H -0.18 0.74 0.27 -0.55 8.40 8.69 2vhqA1 ALA 48 HA -0.02 0.34 0.99 -0.75 4.34 4.89 2vhqA1 ALA 48 HB3 -0.08 0.02 -0.02 -0.04 1.41 1.28 2vhqA1 ILE 49 H 0.03 0.61 0.27 -0.55 8.25 8.60 2vhqA1 ILE 49 HA -0.02 0.08 0.76 -0.75 4.18 4.26 2vhqA1 ILE 49 HB -0.12 0.08 -0.13 -0.04 1.89 1.69 2vhqA1 ILE 49 HG12 -0.04 0.01 -0.19 -0.04 1.49 1.23 2vhqA1 ILE 49 HG13 -0.02 -0.08 0.05 -0.04 1.21 1.12 2vhqA1 ILE 49 HG23 0.05 -0.00 -0.14 -0.04 0.93 0.80 2vhqA1 ILE 49 HD13 -0.17 0.01 -0.06 -0.04 0.88 0.62 2vhqA1 GLY 50 H 0.06 0.15 0.09 -0.55 8.43 8.18 2vhqA1 GLY 50 HA2 0.10 0.21 0.51 -0.51 4.01 4.32 2vhqA1 GLY 50 HA3 0.12 0.04 0.31 -0.51 4.01 3.97 2vhqA1 VAL 51 H 0.16 0.55 0.21 -0.55 8.24 8.61 2vhqA1 VAL 51 HA 0.30 0.18 0.77 -0.75 4.13 4.63 2vhqA1 VAL 51 HB 0.22 -0.22 0.14 -0.04 2.12 2.22 2vhqA1 VAL 51 HG13 0.15 0.04 -0.02 -0.04 0.97 1.10 2vhqA1 VAL 51 HG23 0.30 0.00 -0.19 -0.04 0.95 1.03 2vhqA1 GLU 52 H 0.27 0.13 0.10 -0.55 8.60 8.55 2vhqA1 GLU 52 HA -0.18 -0.01 0.30 -0.75 4.29 3.65 2vhqA1 GLU 52 HB2 0.19 -0.06 0.15 -0.04 2.09 2.33 2vhqA1 GLU 52 HB3 0.07 0.04 0.13 -0.04 1.99 2.19 2vhqA1 GLU 52 HG2 -0.04 0.07 -0.02 -0.04 2.34 2.30 2vhqA1 GLU 52 HG3 -0.24 -0.04 0.12 -0.04 2.34 2.14 2vhqA1 SER 53 H 0.05 0.07 -0.10 -0.55 8.46 7.93 2vhqA1 SER 53 HA -0.02 0.10 0.44 -0.75 4.49 4.26 2vhqA1 SER 53 HB2 -0.06 0.10 0.08 -0.04 3.95 4.04 2vhqA1 SER 53 HB3 -0.02 0.00 0.11 -0.04 3.93 3.98 2vhqA1 GLY 54 H 0.04 0.41 -0.46 -0.55 8.43 7.88 2vhqA1 GLY 54 HA2 0.04 0.03 0.20 -0.51 4.01 3.78 2vhqA1 GLY 54 HA3 0.01 0.16 0.75 -0.51 4.01 4.42 2vhqA1 ASP 55 H -0.02 -0.07 -0.32 -0.55 8.40 7.44 2vhqA1 ASP 55 HA 0.01 0.21 0.60 -0.75 4.63 4.70 2vhqA1 ASP 55 HB2 -0.09 -0.16 -0.03 -0.04 2.71 2.38 2vhqA1 ASP 55 HB3 -0.03 0.09 0.05 -0.04 2.70 2.78 2vhqA1 ALA 56 H 0.16 0.29 0.13 -0.55 8.40 8.44 2vhqA1 ALA 56 HA 0.10 0.18 0.79 -0.75 4.34 4.66 2vhqA1 ALA 56 HB3 0.04 0.03 -0.19 -0.04 1.41 1.25 2vhqA1 ILE 57 H 0.04 0.58 0.28 -0.55 8.25 8.60 2vhqA1 ILE 57 HA -0.18 0.25 1.05 -0.75 4.18 4.54 2vhqA1 ILE 57 HB -0.40 0.05 0.12 -0.04 1.89 1.62 2vhqA1 ILE 57 HG12 0.04 0.02 0.01 -0.04 1.49 1.51 2vhqA1 ILE 57 HG13 0.01 0.00 -0.15 -0.04 1.21 1.04 2vhqA1 ILE 57 HG23 -0.25 0.00 -0.06 -0.04 0.93 0.58 2vhqA1 ILE 57 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.73 2vhqA1 VAL 58 H -0.42 0.30 0.22 -0.55 8.24 7.79 2vhqA1 VAL 58 HA -0.15 0.37 1.03 -0.75 4.13 4.63 2vhqA1 VAL 58 HB -0.20 0.00 -0.00 -0.04 2.12 1.88 2vhqA1 VAL 58 HG13 -0.15 0.02 -0.15 -0.04 0.97 0.65 2vhqA1 VAL 58 HG23 -0.10 -0.00 -0.26 -0.04 0.95 0.54 2vhqA1 PHE 59 H 0.05 0.64 0.38 -0.55 8.34 8.86 2vhqA1 PHE 59 HA -0.07 0.25 0.88 -0.75 4.62 4.93 2vhqA1 PHE 59 HB2 -0.09 -0.01 -0.02 -0.04 3.15 2.99 2vhqA1 PHE 59 HB3 -0.06 0.06 -0.10 -0.04 3.06 2.92 2vhqA1 PHE 59 HD2 -0.10 0.08 -0.43 -0.04 7.28 6.79 2vhqA1 PHE 59 HE2 -0.10 -0.01 -0.17 -0.04 7.38 7.06 2vhqA1 PHE 59 HZ -0.11 -0.08 -0.13 -0.04 7.32 6.96 2vhqA1 ASP 60 H 0.09 0.44 0.15 -0.55 8.40 8.53 2vhqA1 ASP 60 HA 0.02 0.30 0.84 -0.75 4.63 5.04 2vhqA1 ASP 60 HB2 0.01 0.17 0.03 -0.04 2.71 2.87 2vhqA1 ASP 60 HB3 -0.01 0.01 -0.09 -0.04 2.70 2.57 2vhqA1 LYS 61 H 0.03 0.33 0.09 -0.55 8.42 8.32 2vhqA1 LYS 61 HA 0.07 0.08 0.21 -0.75 4.32 3.93 2vhqA1 LYS 61 HB2 0.01 0.05 0.02 -0.04 1.87 1.91 2vhqA1 LYS 61 HB3 0.02 0.07 0.10 -0.04 1.79 1.94 2vhqA1 LYS 61 HG2 0.01 -0.16 -0.03 -0.04 1.46 1.24 2vhqA1 LYS 61 HG3 -0.00 -0.02 -0.24 -0.04 1.46 1.15 2vhqA1 LYS 61 HD2 -0.01 0.28 0.02 -0.04 1.69 1.94 2vhqA1 LYS 61 HD3 0.00 0.03 -0.06 -0.04 1.68 1.62 2vhqA1 LYS 61 HE2 -0.00 -0.13 -0.01 -0.04 2.99 2.80 2vhqA1 LYS 61 HE3 -0.02 -0.05 0.00 -0.04 2.99 2.89 2vhqA1 ASN 62 H 0.03 0.01 -0.38 -0.55 8.53 7.65 2vhqA1 ASN 62 HA 0.01 0.29 0.76 -0.75 4.76 5.06 2vhqA1 ASN 62 HB2 0.02 -0.07 0.03 -0.04 2.88 2.82 2vhqA1 ASN 62 HB3 0.01 0.00 0.14 -0.04 2.79 2.90 2vhqA1 ASN 62 HD21 -0.01 0.03 -0.08 -0.04 7.03 6.93 2vhqA1 ASN 62 HD22 -0.00 0.07 -0.03 -0.04 7.74 7.74 2vhqA1 ALA 63 H 0.06 0.53 -0.37 -0.55 8.40 8.07 2vhqA1 ALA 63 HA 0.05 0.04 0.16 -0.75 4.34 3.84 2vhqA1 ALA 63 HB3 -0.04 0.06 -0.04 -0.04 1.41 1.35 2vhqA1 GLN 64 H 0.09 -0.01 -0.37 -0.55 8.47 7.63 2vhqA1 GLN 64 HA 0.10 0.14 0.84 -0.75 4.36 4.69 2vhqA1 GLN 64 HB2 0.03 -0.07 -0.01 -0.04 2.15 2.07 2vhqA1 GLN 64 HB3 0.01 0.06 -0.02 -0.04 2.02 2.03 2vhqA1 GLN 64 HG2 0.03 0.10 -0.21 -0.04 2.40 2.29 2vhqA1 GLN 64 HG3 0.02 -0.02 -0.05 -0.04 2.39 2.31 2vhqA1 GLN 64 HE21 0.01 -0.03 0.00 -0.04 6.97 6.92 2vhqA1 GLN 64 HE22 0.01 -0.02 -0.00 -0.04 7.69 7.63 2vhqA1 ARG 65 H 0.00 0.11 0.12 -0.55 8.46 8.13 2vhqA1 ARG 65 HA -0.54 0.24 0.61 -0.75 4.34 3.90 2vhqA1 ARG 65 HB2 -0.14 -0.06 0.13 -0.04 1.90 1.78 2vhqA1 ARG 65 HB3 -0.24 0.00 -0.15 -0.04 1.80 1.37 2vhqA1 ARG 65 HG2 -0.73 0.08 0.05 -0.04 1.67 1.02 2vhqA1 ARG 65 HG3 -0.49 -0.01 -0.01 -0.04 1.67 1.12 2vhqA1 ARG 65 HD2 -0.21 -0.05 -0.01 -0.04 3.22 2.91 2vhqA1 ARG 65 HD3 -0.17 -0.04 -0.00 -0.04 3.22 2.97 2vhqA1 ILE 66 H -0.29 0.73 0.29 -0.55 8.25 8.43 2vhqA1 ILE 66 HA -0.08 0.07 0.71 -0.75 4.18 4.13 2vhqA1 ILE 66 HB -0.16 -0.01 -0.09 -0.04 1.89 1.58 2vhqA1 ILE 66 HG12 -0.04 0.04 -0.11 -0.04 1.49 1.33 2vhqA1 ILE 66 HG13 -0.09 0.02 -0.27 -0.04 1.21 0.83 2vhqA1 ILE 66 HG23 -0.03 -0.01 -0.35 -0.04 0.93 0.49 2vhqA1 ILE 66 HD13 -0.17 0.01 -0.40 -0.04 0.88 0.28 2vhqA1 VAL 67 H -0.05 0.15 0.10 -0.55 8.24 7.89 2vhqA1 VAL 67 HA -0.11 0.12 0.64 -0.75 4.13 4.02 2vhqA1 VAL 67 HB -0.04 0.03 0.10 -0.04 2.12 2.18 2vhqA1 VAL 67 HG13 -0.03 -0.01 -0.14 -0.04 0.97 0.75 2vhqA1 VAL 67 HG23 -0.08 0.04 -0.08 -0.04 0.95 0.79 2vhqA1 ALA 68 H 0.00 0.18 0.07 -0.55 8.40 8.11 2vhqA1 ALA 68 HA 0.03 0.27 0.62 -0.75 4.34 4.51 2vhqA1 ALA 68 HB3 0.01 -0.00 -0.03 -0.04 1.41 1.35 2vhqA1 TYR 69 H 0.10 0.73 0.22 -0.55 8.29 8.78 2vhqA1 TYR 69 HA -0.01 0.09 0.65 -0.75 4.56 4.53 2vhqA1 TYR 69 HB2 -0.03 0.06 -0.26 -0.04 3.06 2.79 2vhqA1 TYR 69 HB3 -0.02 -0.20 -0.02 -0.04 2.98 2.70 2vhqA1 TYR 69 HD2 -0.01 -0.05 -0.18 -0.04 7.15 6.87 2vhqA1 TYR 69 HE2 -0.00 -0.01 -0.06 -0.04 6.85 6.74 2vhqA1 LYS 70 H -0.35 0.14 0.11 -0.55 8.42 7.76 2vhqA1 LYS 70 HA -0.07 -0.00 0.45 -0.75 4.32 3.94 2vhqA1 LYS 70 HB2 -0.21 0.04 0.08 -0.04 1.87 1.74 2vhqA1 LYS 70 HB3 -0.10 0.04 0.07 -0.04 1.79 1.76 2vhqA1 LYS 70 HG2 -0.11 -0.05 0.05 -0.04 1.46 1.31 2vhqA1 LYS 70 HG3 -0.09 0.03 0.03 -0.04 1.46 1.39 2vhqA1 LYS 70 HD2 -0.04 0.02 0.02 -0.04 1.69 1.65 2vhqA1 LYS 70 HD3 -0.04 -0.00 -0.02 -0.04 1.68 1.57 2vhqA1 LYS 70 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.92 2vhqA1 LYS 70 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 2vhqA1 GLU 71 H -0.02 0.02 0.20 -0.55 8.60 8.25 2vhqA1 GLU 71 HA 0.05 0.23 0.49 -0.75 4.29 4.31 2vhqA1 GLU 71 HB2 0.01 -0.04 0.13 -0.04 2.09 2.15 2vhqA1 GLU 71 HB3 -0.01 -0.04 0.10 -0.04 1.99 2.01 2vhqA1 GLU 71 HG2 0.02 0.01 -0.28 -0.04 2.34 2.05 2vhqA1 GLU 71 HG3 0.03 -0.00 -0.12 -0.04 2.34 2.21 2vhqA1 LYS 72 H 0.11 0.57 0.40 -0.55 8.42 8.94 2vhqA1 LYS 72 HA 0.01 0.06 0.66 -0.75 4.32 4.30 2vhqA1 LYS 72 HB2 -0.04 0.06 0.07 -0.04 1.87 1.93 2vhqA1 LYS 72 HB3 0.22 -0.02 0.16 -0.04 1.79 2.11 2vhqA1 LYS 72 HG2 0.09 0.03 -0.23 -0.04 1.46 1.30 2vhqA1 LYS 72 HG3 0.04 -0.03 0.10 -0.04 1.46 1.53 2vhqA1 LYS 72 HD2 0.02 -0.03 0.03 -0.04 1.69 1.67 2vhqA1 LYS 72 HD3 0.15 -0.01 -0.01 -0.04 1.68 1.77 2vhqA1 LYS 72 HE2 0.03 -0.02 0.04 -0.04 2.99 2.99 2vhqA1 LYS 72 HE3 0.05 -0.05 0.02 -0.04 2.99 2.96 2vhqA1 SER 73 H 0.03 0.14 0.14 -0.55 8.46 8.23 2vhqA1 SER 73 HA 0.05 0.28 0.97 -0.75 4.49 5.04 2vhqA1 SER 73 HB2 0.02 -0.02 0.04 -0.04 3.95 3.95 2vhqA1 SER 73 HB3 0.03 0.00 -0.07 -0.04 3.93 3.85 2vhqA1 VAL 74 H 0.05 0.61 0.34 -0.55 8.24 8.69 2vhqA1 VAL 74 HA 0.03 0.12 0.76 -0.75 4.13 4.28 2vhqA1 VAL 74 HB 0.06 -0.01 0.08 -0.04 2.12 2.20 2vhqA1 VAL 74 HG13 0.04 0.00 -0.11 -0.04 0.97 0.86 2vhqA1 VAL 74 HG23 0.06 0.02 -0.20 -0.04 0.95 0.78 2vhqA1 LYS 75 H 0.02 0.17 0.11 -0.55 8.42 8.17 2vhqA1 LYS 75 HA 0.02 0.20 0.80 -0.75 4.32 4.59 2vhqA1 LYS 75 HB2 0.01 -0.07 0.05 -0.04 1.87 1.82 2vhqA1 LYS 75 HB3 0.01 -0.03 0.15 -0.04 1.79 1.88 2vhqA1 LYS 75 HG2 0.01 -0.07 -0.04 -0.04 1.46 1.32 2vhqA1 LYS 75 HG3 0.01 0.26 -0.15 -0.04 1.46 1.54 2vhqA1 LYS 75 HD2 0.01 0.10 -0.23 -0.04 1.69 1.52 2vhqA1 LYS 75 HD3 0.01 -0.11 -0.07 -0.04 1.68 1.47 2vhqA1 LYS 75 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.88 2vhqA1 LYS 75 HE3 0.00 0.17 0.02 -0.04 2.99 3.14 2vhqA1 ALA 76 H 0.02 0.71 0.27 -0.55 8.40 8.84 2vhqA1 ALA 76 HA 0.01 0.12 0.59 -0.75 4.34 4.31 2vhqA1 ALA 76 HB3 0.00 -0.03 0.10 -0.04 1.41 1.44 2vhqA1 GLU 77 H -0.01 0.15 0.16 -0.55 8.60 8.36 2vhqA1 GLU 77 HA -0.01 0.22 0.46 -0.75 4.29 4.20 2vhqA1 GLU 77 HB2 -0.01 -0.00 0.10 -0.04 2.09 2.14 2vhqA1 GLU 77 HB3 -0.01 0.03 0.07 -0.04 1.99 2.04 2vhqA1 GLU 77 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 2vhqA1 GLU 77 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 2vhqA1 ASP 78 H -0.05 0.06 -0.02 -0.55 8.40 7.84 2vhqA1 ASP 78 HA -0.05 0.17 0.64 -0.75 4.63 4.63 2vhqA1 ASP 78 HB2 -0.08 0.02 0.15 -0.04 2.71 2.76 2vhqA1 ASP 78 HB3 -0.14 0.20 0.15 -0.04 2.70 2.87 2vhqA1 GLY 79 H -0.02 0.21 -0.73 -0.55 8.43 7.35 2vhqA1 GLY 79 HA2 -0.01 0.08 0.19 -0.51 4.01 3.77 2vhqA1 GLY 79 HA3 -0.01 0.15 0.68 -0.51 4.01 4.32 2vhqA1 SER 80 H -0.02 -0.06 -0.28 -0.55 8.46 7.55 2vhqA1 SER 80 HA 0.00 0.08 0.34 -0.75 4.49 4.15 2vhqA1 SER 80 HB2 0.00 0.12 -0.06 -0.04 3.95 3.97 2vhqA1 SER 80 HB3 -0.01 0.03 0.01 -0.04 3.93 3.91 2vhqA1 VAL 81 H 0.01 0.15 0.19 -0.55 8.24 8.05 2vhqA1 VAL 81 HA 0.03 0.25 0.93 -0.75 4.13 4.57 2vhqA1 VAL 81 HB 0.02 -0.03 0.13 -0.04 2.12 2.20 2vhqA1 VAL 81 HG13 0.03 -0.03 -0.26 -0.04 0.97 0.67 2vhqA1 VAL 81 HG23 0.02 0.02 -0.07 -0.04 0.95 0.87 2vhqA1 SER 82 H 0.05 0.83 0.33 -0.55 8.46 9.12 2vhqA1 SER 82 HA 0.09 0.13 0.89 -0.75 4.49 4.85 2vhqA1 SER 82 HB2 0.09 -0.03 -0.03 -0.04 3.95 3.93 2vhqA1 SER 82 HB3 0.09 -0.00 0.12 -0.04 3.93 4.10 2vhqA1 VAL 83 H 0.08 0.21 0.09 -0.55 8.24 8.07 2vhqA1 VAL 83 HA 0.06 0.34 1.08 -0.75 4.13 4.86 2vhqA1 VAL 83 HB 0.05 -0.03 -0.02 -0.04 2.12 2.07 2vhqA1 VAL 83 HG13 0.05 -0.01 -0.27 -0.04 0.97 0.70 2vhqA1 VAL 83 HG23 0.04 0.00 -0.22 -0.04 0.95 0.73 2vhqA1 VAL 84 H 0.10 0.68 0.30 -0.55 8.24 8.76 2vhqA1 VAL 84 HA 0.04 0.30 0.84 -0.75 4.13 4.56 2vhqA1 VAL 84 HB 0.10 0.02 0.08 -0.04 2.12 2.28 2vhqA1 VAL 84 HG13 -0.09 -0.01 -0.15 -0.04 0.97 0.68 2vhqA1 VAL 84 HG23 -0.03 0.01 -0.17 -0.04 0.95 0.72 2vhqA1 GLN 85 H 0.06 0.68 0.26 -0.55 8.47 8.93 2vhqA1 GLN 85 HA 0.21 0.25 0.40 -0.75 4.36 4.46 2vhqA1 GLN 85 HB2 0.06 0.01 -0.13 -0.04 2.15 2.06 2vhqA1 GLN 85 HB3 0.06 -0.12 0.03 -0.04 2.02 1.94 2vhqA1 GLN 85 HG2 0.05 0.04 -0.20 -0.04 2.40 2.26 2vhqA1 GLN 85 HG3 0.04 -0.07 0.15 -0.04 2.39 2.47 2vhqA1 GLN 85 HE21 0.02 0.01 -0.04 -0.04 6.97 6.92 2vhqA1 GLN 85 HE22 0.02 0.03 -0.06 -0.04 7.69 7.64 2vhqA1 VAL 86 H 0.16 0.57 0.21 -0.55 8.24 8.64 2vhqA1 VAL 86 HA 0.04 0.17 0.89 -0.75 4.13 4.47 2vhqA1 VAL 86 HB 0.07 -0.13 -0.27 -0.04 2.12 1.76 2vhqA1 VAL 86 HG13 -0.05 0.08 -0.66 -0.04 0.97 0.30 2vhqA1 VAL 86 HG23 -0.05 0.01 -0.31 -0.04 0.95 0.56 2vhqA1 GLU 87 H 0.05 0.78 0.18 -0.55 8.60 9.07 2vhqA1 GLU 87 HA 0.03 0.05 0.91 -0.75 4.29 4.52 2vhqA1 GLU 87 HB2 0.04 -0.02 -0.19 -0.04 2.09 1.87 2vhqA1 GLU 87 HB3 0.05 0.06 0.05 -0.04 1.99 2.11 2vhqA1 GLU 87 HG2 0.04 0.01 -0.08 -0.04 2.34 2.26 2vhqA1 GLU 87 HG3 0.02 -0.02 0.08 -0.04 2.34 2.38 2vhqA1 ASN 88 H 0.02 0.12 0.17 -0.55 8.53 8.30 2vhqA1 ASN 88 HA 0.02 0.00 0.36 -0.75 4.76 4.39 2vhqA1 ASN 88 HB2 0.10 0.12 -0.10 -0.04 2.88 2.96 2vhqA1 ASN 88 HB3 0.09 -0.00 0.23 -0.04 2.79 3.07 2vhqA1 ASN 88 HD21 0.02 0.01 0.03 -0.04 7.03 7.05 2vhqA1 ASN 88 HD22 0.03 0.01 0.07 -0.04 7.74 7.81 2vhqA1 GLY 89 H -0.05 0.59 -0.02 -0.55 8.43 8.41 2vhqA1 GLY 89 HA2 -0.21 0.01 0.41 -0.51 4.01 3.71 2vhqA1 GLY 89 HA3 -0.31 0.04 0.51 -0.51 4.01 3.74 2vhqA1 PHE 90 H 0.11 0.55 -0.44 -0.55 8.34 8.00 2vhqA1 PHE 90 HA -0.05 0.22 1.14 -0.75 4.62 5.19 2vhqA1 PHE 90 HB2 -0.01 0.05 0.04 -0.04 3.15 3.19 2vhqA1 PHE 90 HB3 -0.01 0.02 0.02 -0.04 3.06 3.04 2vhqA1 PHE 90 HD2 -0.01 0.13 -0.06 -0.04 7.28 7.30 2vhqA1 PHE 90 HE2 0.00 -0.07 -0.07 -0.04 7.38 7.20 2vhqA1 PHE 90 HZ 0.01 -0.08 -0.04 -0.04 7.32 7.17 2vhqA1 MET 91 H 0.08 0.49 0.22 -0.55 8.47 8.72 2vhqA1 MET 91 HA 0.02 0.06 0.56 -0.75 4.52 4.40 2vhqA1 MET 91 HB2 -0.01 -0.01 -0.09 -0.04 2.15 2.00 2vhqA1 MET 91 HB3 0.05 -0.09 0.03 -0.04 2.03 1.98 2vhqA1 MET 91 HG2 0.02 -0.04 -0.59 -0.04 2.63 1.98 2vhqA1 MET 91 HG3 0.00 0.18 -0.18 -0.04 2.56 2.53 2vhqA1 MET 91 HE3 -0.10 0.04 -0.07 -0.04 2.10 1.92 2vhqA1 LYS 92 H 0.05 0.53 0.46 -0.55 8.42 8.90 2vhqA1 LYS 92 HA 0.04 0.14 0.84 -0.75 4.32 4.59 2vhqA1 LYS 92 HB2 0.05 0.01 0.02 -0.04 1.87 1.91 2vhqA1 LYS 92 HB3 0.04 -0.04 -0.04 -0.04 1.79 1.71 2vhqA1 LYS 92 HG2 0.03 0.01 -0.04 -0.04 1.46 1.42 2vhqA1 LYS 92 HG3 0.03 -0.01 0.02 -0.04 1.46 1.46 2vhqA1 LYS 92 HD2 0.03 -0.03 -0.06 -0.04 1.69 1.59 2vhqA1 LYS 92 HD3 0.03 -0.02 -0.11 -0.04 1.68 1.53 2vhqA1 LYS 92 HE2 0.02 0.01 -0.03 -0.04 2.99 2.94 2vhqA1 LYS 92 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.90 2vhqA1 GLN 93 H 0.04 0.40 0.30 -0.55 8.47 8.66 2vhqA1 GLN 93 HA 0.04 0.18 0.58 -0.75 4.36 4.40 2vhqA1 GLN 93 HB2 0.05 -0.11 -0.18 -0.04 2.15 1.87 2vhqA1 GLN 93 HB3 0.04 0.06 -0.03 -0.04 2.02 2.05 2vhqA1 GLN 93 HG2 0.03 0.17 -0.13 -0.04 2.40 2.43 2vhqA1 GLN 93 HG3 0.04 -0.10 -0.27 -0.04 2.39 2.01 2vhqA1 GLN 93 HE21 0.02 -0.00 -0.09 -0.04 6.97 6.86 2vhqA1 GLN 93 HE22 0.03 -0.05 -0.10 -0.04 7.69 7.53 2vhqA1 GLY 94 H 0.05 0.25 0.16 -0.55 8.43 8.34 2vhqA1 GLY 94 HA2 0.04 0.23 0.36 -0.51 4.01 4.14 2vhqA1 GLY 94 HA3 -0.03 0.08 0.80 -0.51 4.01 4.35 2vhqA1 HIS 95 H -0.31 0.28 0.10 -0.55 8.41 7.93 2vhqA1 HIS 95 HA 0.03 0.10 0.61 -0.75 4.63 4.61 2vhqA1 HIS 95 HB2 0.03 0.03 0.09 -0.04 3.26 3.37 2vhqA1 HIS 95 HB3 0.03 -0.00 -0.09 -0.04 3.20 3.10 2vhqA1 HIS 95 HD2 0.04 -0.09 -0.14 -0.04 6.97 6.73 2vhqA1 HIS 95 HE1 0.09 0.35 -0.08 -0.04 7.75 8.07 2vhqA1 ARG 96 H 0.13 0.09 0.07 -0.55 8.46 8.20 2vhqA1 ARG 96 HA -0.01 0.07 0.51 -0.75 4.34 4.16 2vhqA1 ARG 96 HB2 0.07 0.02 0.03 -0.04 1.90 1.99 2vhqA1 ARG 96 HB3 0.02 0.00 0.04 -0.04 1.80 1.83 2vhqA1 ARG 96 HG2 0.04 -0.03 -0.20 -0.04 1.67 1.44 2vhqA1 ARG 96 HG3 0.07 -0.00 -0.03 -0.04 1.67 1.66 2vhqA1 ARG 96 HD2 0.06 -0.15 -0.05 -0.04 3.22 3.04 2vhqA1 ARG 96 HD3 0.07 0.06 -0.07 -0.04 3.22 3.24 2vhqA1 GLY 97 H -0.09 0.68 0.34 -0.55 8.43 8.82 2vhqA1 GLY 97 HA2 -0.19 -0.02 0.33 -0.51 4.01 3.62 2vhqA1 GLY 97 HA3 0.06 0.17 0.77 -0.51 4.01 4.50 2vhqA1 TRP 98 H 0.14 0.10 0.15 -0.55 7.97 7.81 2vhqA1 TRP 98 HA 0.04 0.17 0.70 -0.75 4.62 4.78 2vhqA1 TRP 98 HB2 0.10 -0.07 0.19 -0.04 3.23 3.40 2vhqA1 TRP 98 HB3 0.06 0.18 0.17 -0.04 3.23 3.60 2vhqA1 TRP 98 HD1 0.08 -0.05 0.08 -0.04 7.22 7.30 2vhqA1 TRP 98 HE1 0.06 0.45 0.20 -0.04 10.20 10.87 2vhqA1 TRP 98 HE3 0.02 0.17 0.09 -0.04 7.59 7.82 2vhqA1 TRP 98 HZ2 0.03 0.02 -0.13 -0.04 7.44 7.33 2vhqA1 TRP 98 HZ3 -0.01 -0.02 -0.14 -0.04 7.13 6.92 2vhqA1 TRP 98 HH2 -0.01 0.08 -0.23 -0.04 7.19 6.98 2vhqA1 LEU 99 H 0.18 0.65 0.02 -0.55 8.37 8.67 2vhqA1 LEU 99 HA 0.02 0.13 0.64 -0.75 4.35 4.38 2vhqA1 LEU 99 HB2 -0.00 0.01 -0.48 -0.04 1.64 1.12 2vhqA1 LEU 99 HB3 -0.06 -0.03 -0.09 -0.04 1.64 1.42 2vhqA1 LEU 99 HG -0.12 0.05 -0.37 -0.04 1.64 1.17 2vhqA1 LEU 99 HD13 -0.13 -0.05 -0.30 -0.04 0.93 0.41 2vhqA1 LEU 99 HD23 -0.45 0.07 -0.17 -0.04 0.89 0.30 2vhqA1 VAL 100 H 0.26 0.19 0.02 -0.55 8.24 8.15 2vhqA1 VAL 100 HA 0.09 0.15 0.53 -0.75 4.13 4.16 2vhqA1 VAL 100 HB 0.04 -0.01 0.01 -0.04 2.12 2.11 2vhqA1 VAL 100 HG13 0.05 0.02 -0.08 -0.04 0.97 0.92 2vhqA1 VAL 100 HG23 0.08 0.01 -0.14 -0.04 0.95 0.86 2vhqA1 ASP 101 H 0.06 0.15 0.02 -0.55 8.40 8.08 2vhqA1 ASP 101 HA 0.09 0.06 0.44 -0.75 4.63 4.48 2vhqA1 ASP 101 HB2 0.07 0.04 0.04 -0.04 2.71 2.82 2vhqA1 ASP 101 HB3 0.04 0.04 0.15 -0.04 2.70 2.88 2vhqA1 LEU 102 H 0.00 0.21 0.23 -0.55 8.37 8.27 2vhqA1 LEU 102 HA -0.12 0.15 0.73 -0.75 4.35 4.35 2vhqA1 LEU 102 HB2 -0.17 -0.02 0.05 -0.04 1.64 1.46 2vhqA1 LEU 102 HB3 -0.20 0.13 0.12 -0.04 1.64 1.64 2vhqA1 LEU 102 HG -0.46 0.02 -0.00 -0.04 1.64 1.15 2vhqA1 LEU 102 HD13 -1.56 0.00 -0.10 -0.04 0.93 -0.77 2vhqA1 LEU 102 HD23 -0.35 -0.00 -0.10 -0.04 0.89 0.40 2vhqA1 THR 103 H 0.04 -0.13 -0.07 -0.55 8.28 7.58 2vhqA1 THR 103 HA -0.03 0.28 0.58 -0.75 4.39 4.47 2vhqA1 THR 103 HB 0.23 0.27 -0.11 -0.04 4.32 4.68 2vhqA1 THR 103 HG23 0.32 -0.00 -0.03 -0.04 1.22 1.47 2vhqA1 GLY 104 H 0.06 -0.04 0.01 -0.55 8.43 7.92 2vhqA1 GLY 104 HA2 0.06 0.02 0.25 -0.51 4.01 3.83 2vhqA1 GLY 104 HA3 0.01 0.06 0.42 -0.51 4.01 3.99 2vhqA1 GLU 105 H 0.04 0.12 0.17 -0.55 8.60 8.38 2vhqA1 GLU 105 HA -0.02 0.11 0.55 -0.75 4.29 4.17 2vhqA1 GLU 105 HB2 0.02 0.03 0.05 -0.04 2.09 2.15 2vhqA1 GLU 105 HB3 0.02 -0.01 0.09 -0.04 1.99 2.06 2vhqA1 GLU 105 HG2 0.13 -0.01 0.01 -0.04 2.34 2.43 2vhqA1 GLU 105 HG3 0.05 0.01 0.07 -0.04 2.34 2.43 2vhqA1 LEU 106 H -0.00 0.22 -0.15 -0.55 8.37 7.90 2vhqA1 LEU 106 HA 0.06 0.05 0.49 -0.75 4.35 4.19 2vhqA1 LEU 106 HB2 -0.05 -0.11 0.11 -0.04 1.64 1.55 2vhqA1 LEU 106 HB3 -0.06 0.20 0.24 -0.04 1.64 1.98 2vhqA1 LEU 106 HG 0.44 0.01 -0.11 -0.04 1.64 1.94 2vhqA1 LEU 106 HD13 0.09 0.00 -0.10 -0.04 0.93 0.88 2vhqA1 LEU 106 HD23 -0.20 0.00 0.01 -0.04 0.89 0.66 2vhqA1 VAL 107 H 0.03 0.38 0.18 -0.55 8.24 8.27 2vhqA1 VAL 107 HA 0.16 0.16 0.78 -0.75 4.13 4.48 2vhqA1 VAL 107 HB 0.09 -0.06 0.03 -0.04 2.12 2.14 2vhqA1 VAL 107 HG13 0.11 0.03 -0.27 -0.04 0.97 0.79 2vhqA1 VAL 107 HG23 -0.04 0.04 -0.08 -0.04 0.95 0.84 2vhqA1 GLY 108 H 0.06 0.18 0.12 -0.55 8.43 8.25 2vhqA1 GLY 108 HA2 0.02 0.05 0.30 -0.51 4.01 3.86 2vhqA1 GLY 108 HA3 0.02 0.04 0.47 -0.51 4.01 4.03 2vhqA1 CYS 109 H -0.04 0.07 -0.19 -0.55 8.50 7.79 2vhqA1 CYS 109 HA -0.07 0.12 0.72 -0.75 4.58 4.59 2vhqA1 CYS 109 HB2 -0.58 0.05 -0.07 -0.04 2.97 2.33 2vhqA1 CYS 109 HB3 -0.30 0.03 -0.08 -0.04 2.97 2.57 2vhqA1 SER 110 H -0.12 0.28 -0.10 -0.55 8.46 7.97 2vhqA1 SER 110 HA -0.18 0.17 0.58 -0.75 4.49 4.31 2vhqA1 SER 110 HB2 -0.11 0.02 -0.02 -0.04 3.95 3.80 2vhqA1 SER 110 HB3 -0.06 0.05 0.09 -0.04 3.93 3.97 2vhqA1 PRO 111 HA -0.17 0.18 0.25 -0.51 4.44 4.18 2vhqA1 PRO 111 HB2 -0.46 -0.01 0.03 -0.04 2.28 1.79 2vhqA1 PRO 111 HB3 -0.35 -0.04 0.10 -0.04 2.02 1.68 2vhqA1 PRO 111 HG2 -2.25 0.27 0.04 -0.04 2.03 0.05 2vhqA1 PRO 111 HG3 -2.55 -0.05 -0.04 -0.04 2.03 -0.64 2vhqA1 PRO 111 HD2 -0.50 0.09 0.02 -0.04 3.68 3.24 2vhqA1 PRO 111 HD3 -0.62 0.13 -0.60 -0.04 3.65 2.52 2vhqA1 VAL 112 H -0.07 0.53 0.40 -0.55 8.24 8.55 2vhqA1 VAL 112 HA -0.11 0.15 0.61 -0.75 4.13 4.03 2vhqA1 VAL 112 HB -0.51 0.22 0.24 -0.04 2.12 2.03 2vhqA1 VAL 112 HG13 -0.09 0.03 -0.03 -0.04 0.97 0.84 2vhqA1 VAL 112 HG23 -0.19 -0.04 -0.03 -0.04 0.95 0.64 2vhqA1 VAL 113 H -0.00 0.63 0.37 -0.55 8.24 8.68 2vhqA1 VAL 113 HA 0.01 0.08 0.74 -0.75 4.13 4.21 2vhqA1 VAL 113 HB -0.00 0.00 -0.24 -0.04 2.12 1.84 2vhqA1 VAL 113 HG13 0.01 0.00 -0.36 -0.04 0.97 0.59 2vhqA1 VAL 113 HG23 -0.05 0.05 0.02 -0.04 0.95 0.94 2vhqA1 ALA 114 H 0.02 0.34 0.22 -0.55 8.40 8.43 2vhqA1 ALA 114 HA 0.01 0.07 0.50 -0.75 4.34 4.17 2vhqA1 ALA 114 HB3 -0.01 0.08 -0.10 -0.04 1.41 1.33 2vhqA1 GLU 115 H 0.06 0.26 0.17 -0.55 8.60 8.54 2vhqA1 GLU 115 HA 0.15 0.29 0.92 -0.75 4.29 4.89 2vhqA1 GLU 115 HB2 -0.01 0.05 -0.03 -0.04 2.09 2.06 2vhqA1 GLU 115 HB3 0.02 -0.03 0.08 -0.04 1.99 2.02 2vhqA1 GLU 115 HG2 -0.00 -0.14 -0.29 -0.04 2.34 1.86 2vhqA1 GLU 115 HG3 0.02 0.14 -0.34 -0.04 2.34 2.12 2vhqA1 PHE 116 H 0.33 0.83 0.21 -0.55 8.34 9.16 2vhqA1 PHE 116 HA 0.03 0.07 0.78 -0.75 4.62 4.75 2vhqA1 PHE 116 HB2 -0.04 0.15 -0.30 -0.04 3.15 2.92 2vhqA1 PHE 116 HB3 0.04 0.00 -0.10 -0.04 3.06 2.96 2vhqA1 PHE 116 HD2 0.02 0.06 -0.07 -0.04 7.28 7.25 2vhqA1 PHE 116 HE2 0.00 -0.01 -0.07 -0.04 7.38 7.27 2vhqA1 PHE 116 HZ -0.00 0.05 -0.03 -0.04 7.32 7.30 2vhqA1 GLY 117 H -0.55 0.15 0.11 -0.55 8.43 7.59 2vhqA1 GLY 117 HA2 -0.39 -0.04 0.32 -0.51 4.01 3.39 2vhqA1 GLY 117 HA3 -0.39 0.14 0.37 -0.51 4.01 3.61 2vhqA1 GLY 118 H -0.16 0.01 -0.27 -0.55 8.43 7.47 2vhqA1 GLY 118 HA2 -0.17 -0.03 0.21 -0.51 4.01 3.51 2vhqA1 GLY 118 HA3 -0.30 0.13 0.46 -0.51 4.01 3.79 2vhqA1 HIS 119 H -0.04 0.38 -0.43 -0.55 8.41 7.77 2vhqA1 HIS 119 HA -0.17 0.17 0.91 -0.75 4.63 4.79 2vhqA1 HIS 119 HB2 -0.22 0.06 0.00 -0.04 3.26 3.07 2vhqA1 HIS 119 HB3 -0.62 0.05 -0.06 -0.04 3.20 2.52 2vhqA1 HIS 119 HD2 -0.16 0.03 0.01 -0.04 6.97 6.81 2vhqA1 HIS 119 HE1 -0.10 -0.03 0.13 -0.04 7.75 7.71 2vhqA1 ARG 120 H -0.06 0.16 0.14 -0.55 8.46 8.16 2vhqA1 ARG 120 HA -0.02 0.15 0.96 -0.75 4.34 4.68 2vhqA1 ARG 120 HB2 -0.37 -0.05 0.13 -0.04 1.90 1.57 2vhqA1 ARG 120 HB3 -0.68 0.10 0.02 -0.04 1.80 1.19 2vhqA1 ARG 120 HG2 -0.21 0.00 0.01 -0.04 1.67 1.43 2vhqA1 ARG 120 HG3 -0.14 -0.13 -0.07 -0.04 1.67 1.29 2vhqA1 ARG 120 HD2 -0.23 -0.08 0.04 -0.04 3.22 2.91 2vhqA1 ARG 120 HD3 -0.58 0.30 0.07 -0.04 3.22 2.98 2vhqA1 TYR 121 H 0.16 0.70 0.37 -0.55 8.29 8.98 2vhqA1 TYR 121 HA 0.14 0.12 0.82 -0.75 4.56 4.89 2vhqA1 TYR 121 HB2 0.01 -0.02 -0.00 -0.04 3.06 3.01 2vhqA1 TYR 121 HB3 0.02 0.06 -0.07 -0.04 2.98 2.95 2vhqA1 TYR 121 HD2 0.07 0.01 -0.18 -0.04 7.15 7.01 2vhqA1 TYR 121 HE2 0.17 0.04 -0.12 -0.04 6.85 6.90 2vhqA1 ALA 122 H 0.20 0.11 0.06 -0.55 8.40 8.22 2vhqA1 ALA 122 HA 0.13 0.15 0.51 -0.75 4.34 4.38 2vhqA1 ALA 122 HB3 0.09 -0.00 -0.01 -0.04 1.41 1.44 2vhqA1 SER 123 H -0.03 0.76 0.07 -0.55 8.46 8.71 2vhqA1 SER 123 HA -0.01 0.05 0.43 -0.75 4.49 4.21 2vhqA1 SER 123 HB2 -0.03 0.15 -0.17 -0.04 3.95 3.86 2vhqA1 SER 123 HB3 -0.03 0.06 -0.26 -0.04 3.93 3.65 2vhqA1 GLY 124 H -0.00 0.76 0.18 -0.55 8.43 8.82 2vhqA1 GLY 124 HA2 0.01 -0.03 0.40 -0.51 4.01 3.87 2vhqA1 GLY 124 HA3 -0.02 0.15 0.89 -0.51 4.01 4.51 2vhqA1 MET 125 H -0.00 0.11 0.28 -0.55 8.47 8.31 2vhqA1 MET 125 HA -0.00 0.22 0.88 -0.75 4.52 4.86 2vhqA1 MET 125 HB2 0.01 -0.07 0.02 -0.04 2.15 2.07 2vhqA1 MET 125 HB3 -0.00 -0.03 0.34 -0.04 2.03 2.30 2vhqA1 MET 125 HG2 0.00 0.14 -0.05 -0.04 2.63 2.68 2vhqA1 MET 125 HG3 -0.00 0.02 -0.47 -0.04 2.56 2.07 2vhqA1 MET 125 HE3 0.02 -0.01 -0.06 -0.04 2.10 2.01 2vhqA1 VAL 126 H -0.02 0.98 0.42 -0.55 8.24 9.08 2vhqA1 VAL 126 HA -0.01 0.26 0.96 -0.75 4.13 4.59 2vhqA1 VAL 126 HB -0.05 -0.09 0.11 -0.04 2.12 2.04 2vhqA1 VAL 126 HG13 -0.02 -0.02 -0.30 -0.04 0.97 0.58 2vhqA1 VAL 126 HG23 0.00 0.02 -0.26 -0.04 0.95 0.67 2vhqA1 ILE 127 H -0.00 0.61 0.30 -0.55 8.25 8.61 2vhqA1 ILE 127 HA -0.00 0.23 1.06 -0.75 4.18 4.71 2vhqA1 ILE 127 HB 0.01 0.09 0.15 -0.04 1.89 2.10 2vhqA1 ILE 127 HG12 0.02 -0.04 -0.09 -0.04 1.49 1.33 2vhqA1 ILE 127 HG13 0.01 -0.04 -0.26 -0.04 1.21 0.88 2vhqA1 ILE 127 HG23 0.03 -0.03 -0.23 -0.04 0.93 0.65 2vhqA1 ILE 127 HD13 0.01 0.02 -0.25 -0.04 0.88 0.62 2vhqA1 VAL 128 H -0.01 0.72 0.37 -0.55 8.24 8.77 2vhqA1 VAL 128 HA 0.00 0.29 0.98 -0.75 4.13 4.65 2vhqA1 VAL 128 HB -0.08 -0.11 0.07 -0.04 2.12 1.96 2vhqA1 VAL 128 HG13 -0.26 -0.00 -0.13 -0.04 0.97 0.55 2vhqA1 VAL 128 HG23 -0.18 0.01 -0.20 -0.04 0.95 0.54 2vhqA1 THR 129 H 0.19 0.77 0.40 -0.55 8.28 9.09 2vhqA1 THR 129 HA 0.13 0.18 0.92 -0.75 4.39 4.87 2vhqA1 THR 129 HB 0.06 -0.05 -0.35 -0.04 4.32 3.94 2vhqA1 THR 129 HG23 0.06 0.02 -0.12 -0.04 1.22 1.14 2vhqA1 GLY 130 H 0.07 0.13 0.23 -0.55 8.43 8.30 2vhqA1 GLY 130 HA2 0.02 0.08 0.39 -0.51 4.01 3.99 2vhqA1 GLY 130 HA3 0.01 0.12 0.95 -0.51 4.01 4.58 2vhqA1 LYS 131 H -0.05 0.23 0.17 -0.55 8.42 8.22 2vhqA1 LYS 131 HA -0.01 0.18 0.77 -0.75 4.32 4.50 2vhqA1 LYS 131 HB2 -0.02 0.05 0.04 -0.04 1.87 1.90 2vhqA1 LYS 131 HB3 -0.02 -0.10 0.15 -0.04 1.79 1.78 2vhqA1 LYS 131 HG2 -0.00 -0.02 0.06 -0.04 1.46 1.46 2vhqA1 LYS 131 HG3 0.00 0.01 -0.27 -0.04 1.46 1.16 2vhqA1 LYS 131 HD2 -0.00 0.02 -0.10 -0.04 1.69 1.57 2vhqA1 LYS 131 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 2vhqA1 LYS 131 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 2vhqA1 LYS 131 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.90 2vhqA1 GLY 132 H -0.03 0.08 0.14 -0.55 8.43 8.07 2vhqA1 GLY 132 HA2 -0.05 0.01 0.33 -0.51 4.01 3.79 2vhqA1 GLY 132 HA3 -0.09 0.21 0.72 -0.51 4.01 4.33 2vhqA1 ASN 133 H -0.08 0.15 0.13 -0.55 8.53 8.19 2vhqA1 ASN 133 HA -0.01 0.14 0.23 -0.75 4.76 4.37 2vhqA1 ASN 133 HB2 -0.03 -0.01 0.11 -0.04 2.88 2.91 2vhqA1 ASN 133 HB3 0.00 -0.00 0.01 -0.04 2.79 2.76 2vhqA1 ASN 133 HD21 -0.01 0.01 0.01 -0.04 7.03 7.00 2vhqA1 ASN 133 HD22 -0.01 -0.00 0.03 -0.04 7.74 7.71 2vhqA1 SER 134 H -0.15 0.09 -0.12 -0.55 8.46 7.73 2vhqA1 SER 134 HA 0.13 -0.02 0.37 -0.75 4.49 4.22 2vhqA1 SER 134 HB2 -0.77 0.10 -0.03 -0.04 3.95 3.20 2vhqA1 SER 134 HB3 -0.03 0.05 -0.07 -0.04 3.93 3.84 2vhqA1 GLY 135 H 0.37 0.09 0.12 -0.55 8.43 8.47 2vhqA1 GLY 135 HA2 0.20 0.12 0.45 -0.51 4.01 4.27 2vhqA1 GLY 135 HA3 0.24 0.01 0.28 -0.51 4.01 4.03 2vhqA1 LYS 136 H 0.19 0.16 0.14 -0.55 8.42 8.35 2vhqA1 LYS 136 HA 0.07 0.15 0.17 -0.75 4.32 3.95 2vhqA1 LYS 136 HB2 0.10 -0.08 0.10 -0.04 1.87 1.95 2vhqA1 LYS 136 HB3 0.06 0.02 -0.02 -0.04 1.79 1.80 2vhqA1 LYS 136 HG2 0.40 0.08 -0.19 -0.04 1.46 1.71 2vhqA1 LYS 136 HG3 0.27 0.06 -0.04 -0.04 1.46 1.71 2vhqA1 LYS 136 HD2 0.11 -0.15 -0.10 -0.04 1.69 1.50 2vhqA1 LYS 136 HD3 0.12 0.16 -0.08 -0.04 1.68 1.84 2vhqA1 LYS 136 HE2 0.11 0.08 0.15 -0.04 2.99 3.29 2vhqA1 LYS 136 HE3 0.20 0.05 -0.33 -0.04 2.99 2.87 2vhqA1 THR 137 H 0.09 0.07 -0.02 -0.55 8.28 7.88 2vhqA1 THR 137 HA 0.07 0.05 0.35 -0.75 4.39 4.10 2vhqA1 THR 137 HB 0.10 0.04 0.06 -0.04 4.32 4.49 2vhqA1 THR 137 HG23 0.18 0.02 -0.12 -0.04 1.22 1.26 2vhqA1 PRO 138 HA 0.09 0.09 0.55 -0.51 4.44 4.65 2vhqA1 PRO 138 HB2 0.10 0.06 -0.02 -0.04 2.28 2.38 2vhqA1 PRO 138 HB3 0.16 0.15 0.09 -0.04 2.02 2.37 2vhqA1 PRO 138 HG2 0.33 0.01 0.01 -0.04 2.03 2.34 2vhqA1 PRO 138 HG3 0.19 0.09 0.03 -0.04 2.03 2.30 2vhqA1 PRO 138 HD2 0.16 0.06 -0.43 -0.04 3.68 3.42 2vhqA1 PRO 138 HD3 0.12 0.03 0.00 -0.04 3.65 3.77 2vhqA1 LEU 139 H -0.08 0.35 -0.39 -0.55 8.37 7.71 2vhqA1 LEU 139 HA -0.28 0.02 0.30 -0.75 4.35 3.65 2vhqA1 LEU 139 HB2 -0.58 0.00 -0.04 -0.04 1.64 0.98 2vhqA1 LEU 139 HB3 -0.66 0.11 0.03 -0.04 1.64 1.07 2vhqA1 LEU 139 HG -0.61 -0.02 -0.28 -0.04 1.64 0.69 2vhqA1 LEU 139 HD13 -0.51 -0.01 -0.11 -0.04 0.93 0.26 2vhqA1 LEU 139 HD23 -2.26 0.01 -0.20 -0.04 0.89 -1.61 2vhqA1 VAL 140 H -0.16 0.47 -0.07 -0.55 8.24 7.93 2vhqA1 VAL 140 HA -0.27 0.06 0.30 -0.75 4.13 3.46 2vhqA1 VAL 140 HB -0.21 0.04 -0.06 -0.04 2.12 1.85 2vhqA1 VAL 140 HG13 -0.13 0.05 -0.10 -0.04 0.97 0.74 2vhqA1 VAL 140 HG23 -0.18 0.03 -0.03 -0.04 0.95 0.74 2vhqA1 HIS 141 H -0.03 0.44 -0.17 -0.55 8.41 8.10 2vhqA1 HIS 141 HA -0.29 0.04 0.57 -0.75 4.63 4.19 2vhqA1 HIS 141 HB2 -0.04 0.11 0.13 -0.04 3.26 3.42 2vhqA1 HIS 141 HB3 -0.01 -0.01 -0.00 -0.04 3.20 3.14 2vhqA1 HIS 141 HD2 0.02 0.11 -0.02 -0.04 6.97 7.04 2vhqA1 HIS 141 HE1 0.12 0.00 -0.07 -0.04 7.75 7.75 2vhqA1 ALA 142 H -0.13 0.48 -0.15 -0.55 8.40 8.06 2vhqA1 ALA 142 HA -0.16 0.05 0.50 -0.75 4.34 3.98 2vhqA1 ALA 142 HB3 -0.18 0.00 0.00 -0.04 1.41 1.19 2vhqA1 LEU 143 H -0.31 0.67 -0.08 -0.55 8.37 8.11 2vhqA1 LEU 143 HA -0.43 0.01 0.44 -0.75 4.35 3.62 2vhqA1 LEU 143 HB2 -0.32 0.09 0.07 -0.04 1.64 1.43 2vhqA1 LEU 143 HB3 -0.33 0.01 -0.18 -0.04 1.64 1.09 2vhqA1 LEU 143 HG -0.31 -0.01 -0.07 -0.04 1.64 1.21 2vhqA1 LEU 143 HD13 -0.22 -0.01 -0.16 -0.04 0.93 0.49 2vhqA1 LEU 143 HD23 -0.37 -0.00 -0.10 -0.04 0.89 0.38 2vhqA1 GLY 144 H -0.47 0.55 -0.27 -0.55 8.43 7.70 2vhqA1 GLY 144 HA2 -0.47 0.01 0.31 -0.51 4.01 3.35 2vhqA1 GLY 144 HA3 -1.11 0.04 0.21 -0.51 4.01 2.64 2vhqA1 GLU 145 H -0.55 0.53 -0.16 -0.55 8.60 7.88 2vhqA1 GLU 145 HA 0.02 0.02 0.37 -0.75 4.29 3.94 2vhqA1 GLU 145 HB2 -0.02 -0.00 0.12 -0.04 2.09 2.16 2vhqA1 GLU 145 HB3 -0.15 0.07 0.14 -0.04 1.99 2.01 2vhqA1 GLU 145 HG2 0.08 -0.00 0.03 -0.04 2.34 2.41 2vhqA1 GLU 145 HG3 0.04 -0.06 -0.00 -0.04 2.34 2.27 2vhqA1 ALA 146 H -0.40 0.56 -0.14 -0.55 8.40 7.87 2vhqA1 ALA 146 HA -0.43 -0.00 0.34 -0.75 4.34 3.49 2vhqA1 ALA 146 HB3 -1.36 -0.03 0.06 -0.04 1.41 0.05 2vhqA1 LEU 147 H -0.40 0.70 -0.12 -0.55 8.37 8.00 2vhqA1 LEU 147 HA -0.19 0.03 0.41 -0.75 4.35 3.84 2vhqA1 LEU 147 HB2 -0.24 0.05 -0.05 -0.04 1.64 1.36 2vhqA1 LEU 147 HB3 -0.17 -0.03 -0.10 -0.04 1.64 1.30 2vhqA1 LEU 147 HG -0.48 0.15 -0.02 -0.04 1.64 1.24 2vhqA1 LEU 147 HD13 -0.28 -0.02 -0.17 -0.04 0.93 0.41 2vhqA1 LEU 147 HD23 -0.72 -0.03 -0.24 -0.04 0.89 -0.14 2vhqA1 GLY 148 H -0.16 0.45 -0.27 -0.55 8.43 7.91 2vhqA1 GLY 148 HA2 -0.05 -0.07 0.42 -0.51 4.01 3.79 2vhqA1 GLY 148 HA3 -0.00 0.13 0.21 -0.51 4.01 3.83 2vhqA1 GLY 149 H -0.07 0.38 -0.30 -0.55 8.43 7.90 2vhqA1 GLY 149 HA2 0.01 0.02 0.34 -0.51 4.01 3.86 2vhqA1 GLY 149 HA3 0.00 -0.02 0.38 -0.51 4.01 3.87 2vhqA1 LYS 150 H 0.01 0.17 0.30 -0.55 8.42 8.35 2vhqA1 LYS 150 HA 0.02 0.06 0.63 -0.75 4.32 4.27 2vhqA1 LYS 150 HB2 0.01 0.05 0.12 -0.04 1.87 2.02 2vhqA1 LYS 150 HB3 0.01 -0.05 0.08 -0.04 1.79 1.80 2vhqA1 LYS 150 HG2 0.02 -0.03 0.05 -0.04 1.46 1.46 2vhqA1 LYS 150 HG3 0.02 -0.02 0.04 -0.04 1.46 1.45 2vhqA1 LYS 150 HD2 0.02 0.05 0.05 -0.04 1.69 1.76 2vhqA1 LYS 150 HD3 0.01 -0.02 0.03 -0.04 1.68 1.67 2vhqA1 LYS 150 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 2vhqA1 LYS 150 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 2vhqA1 ASP 151 H 0.00 0.65 -0.16 -0.55 8.40 8.35 2vhqA1 ASP 151 HA 0.01 0.05 0.83 -0.75 4.63 4.78 2vhqA1 ASP 151 HB2 -0.02 0.13 0.12 -0.04 2.71 2.90 2vhqA1 ASP 151 HB3 0.01 0.03 0.11 -0.04 2.70 2.81 2vhqA1 LYS 152 H 0.01 0.06 0.13 -0.55 8.42 8.07 2vhqA1 LYS 152 HA -0.01 0.06 0.59 -0.75 4.32 4.21 2vhqA1 LYS 152 HB2 -0.04 -0.02 0.07 -0.04 1.87 1.84 2vhqA1 LYS 152 HB3 -0.15 0.07 0.05 -0.04 1.79 1.72 2vhqA1 LYS 152 HG2 -0.04 0.02 0.01 -0.04 1.46 1.41 2vhqA1 LYS 152 HG3 -0.01 -0.00 0.06 -0.04 1.46 1.47 2vhqA1 LYS 152 HD2 -0.04 -0.00 0.02 -0.04 1.69 1.62 2vhqA1 LYS 152 HD3 -0.09 -0.00 0.02 -0.04 1.68 1.57 2vhqA1 LYS 152 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.93 2vhqA1 LYS 152 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 2vhqA1 TYR 153 H -0.12 0.07 0.12 -0.55 8.29 7.80 2vhqA1 TYR 153 HA -0.10 0.25 0.89 -0.75 4.56 4.85 2vhqA1 TYR 153 HB2 -0.11 0.02 -0.12 -0.04 3.06 2.81 2vhqA1 TYR 153 HB3 -0.10 0.17 -0.07 -0.04 2.98 2.93 2vhqA1 TYR 153 HD2 -0.09 0.11 -0.27 -0.04 7.15 6.86 2vhqA1 TYR 153 HE2 -0.02 -0.04 -0.09 -0.04 6.85 6.66 2vhqA1 ALA 154 H -0.03 0.73 0.39 -0.55 8.40 8.95 2vhqA1 ALA 154 HA -0.29 0.09 0.75 -0.75 4.34 4.15 2vhqA1 ALA 154 HB3 -0.32 0.01 0.03 -0.04 1.41 1.09 2vhqA1 THR 155 H -0.13 0.22 0.15 -0.55 8.28 7.97 2vhqA1 THR 155 HA 0.01 0.24 1.02 -0.75 4.39 4.91 2vhqA1 THR 155 HB -0.01 -0.03 0.10 -0.04 4.32 4.34 2vhqA1 THR 155 HG23 0.09 -0.02 -0.23 -0.04 1.22 1.02 2vhqA1 VAL 156 H 0.00 0.88 0.30 -0.55 8.24 8.87 2vhqA1 VAL 156 HA -0.01 0.10 0.80 -0.75 4.13 4.27 2vhqA1 VAL 156 HB 0.07 -0.02 0.15 -0.04 2.12 2.28 2vhqA1 VAL 156 HG13 0.09 -0.02 -0.18 -0.04 0.97 0.82 2vhqA1 VAL 156 HG23 -0.07 0.02 -0.21 -0.04 0.95 0.65 2vhqA1 ARG 157 H -0.04 0.20 0.13 -0.55 8.46 8.20 2vhqA1 ARG 157 HA -0.01 0.33 1.05 -0.75 4.34 4.96 2vhqA1 ARG 157 HB2 -0.41 -0.02 0.13 -0.04 1.90 1.57 2vhqA1 ARG 157 HB3 -1.41 -0.03 0.02 -0.04 1.80 0.34 2vhqA1 ARG 157 HG2 -0.20 0.02 -0.04 -0.04 1.67 1.42 2vhqA1 ARG 157 HG3 -0.13 -0.03 -0.32 -0.04 1.67 1.15 2vhqA1 ARG 157 HD2 -0.26 0.02 -0.05 -0.04 3.22 2.90 2vhqA1 ARG 157 HD3 -0.77 -0.00 -0.07 -0.04 3.22 2.33 2vhqA1 PHE 158 H 0.25 0.72 0.43 -0.55 8.34 9.20 2vhqA1 PHE 158 HA 0.06 0.27 0.78 -0.75 4.62 4.98 2vhqA1 PHE 158 HB2 -0.06 0.04 -0.34 -0.04 3.15 2.75 2vhqA1 PHE 158 HB3 -0.29 0.03 -0.10 -0.04 3.06 2.66 2vhqA1 PHE 158 HD2 -0.26 0.09 -0.18 -0.04 7.28 6.89 2vhqA1 PHE 158 HE2 -0.04 -0.12 -0.64 -0.04 7.38 6.54 2vhqA1 PHE 158 HZ 0.11 0.01 -0.19 -0.04 7.32 7.21 2vhqA1 GLY 159 H -0.24 0.62 0.23 -0.55 8.43 8.49 2vhqA1 GLY 159 HA2 -0.46 0.04 0.34 -0.51 4.01 3.42 2vhqA1 GLY 159 HA3 -0.74 -0.06 0.13 -0.51 4.01 2.82 2vhqA1 GLU 160 H -0.10 0.18 -0.00 -0.55 8.60 8.12 2vhqA1 GLU 160 HA -0.21 0.19 0.76 -0.75 4.29 4.28 2vhqA1 GLU 160 HB2 -1.36 -0.02 -0.05 -0.04 2.09 0.61 2vhqA1 GLU 160 HB3 -0.47 0.03 -0.02 -0.04 1.99 1.49 2vhqA1 GLU 160 HG2 -0.05 0.08 -0.35 -0.04 2.34 1.98 2vhqA1 GLU 160 HG3 -0.14 -0.01 -0.14 -0.04 2.34 2.00 2vhqA1 PRO 161 HA -0.10 0.13 0.49 -0.51 4.44 4.44 2vhqA1 PRO 161 HB2 -0.07 0.03 0.21 -0.04 2.28 2.40 2vhqA1 PRO 161 HB3 -0.08 0.02 0.07 -0.04 2.02 2.00 2vhqA1 PRO 161 HG2 -0.10 0.03 0.06 -0.04 2.03 1.99 2vhqA1 PRO 161 HG3 -0.08 0.04 0.07 -0.04 2.03 2.02 2vhqA1 PRO 161 HD2 -0.18 0.09 0.09 -0.04 3.68 3.63 2vhqA1 PRO 161 HD3 -0.14 0.15 0.15 -0.04 3.65 3.77 2vhqA1 LEU 162 H -0.22 0.54 -0.12 -0.55 8.37 8.02 2vhqA1 LEU 162 HA -0.07 0.16 0.78 -0.75 4.35 4.46 2vhqA1 LEU 162 HB2 -0.52 0.01 -0.16 -0.04 1.64 0.93 2vhqA1 LEU 162 HB3 -0.04 0.00 0.01 -0.04 1.64 1.57 2vhqA1 LEU 162 HG -0.24 -0.09 -0.49 -0.04 1.64 0.78 2vhqA1 LEU 162 HD13 -0.21 0.00 -0.10 -0.04 0.93 0.57 2vhqA1 LEU 162 HD23 -0.07 0.04 -0.02 -0.04 0.89 0.80 2vhqA1 SER 163 H 0.03 0.13 0.11 -0.55 8.46 8.19 2vhqA1 SER 163 HA 0.05 0.03 0.26 -0.75 4.49 4.08 2vhqA1 SER 163 HB2 0.03 0.02 0.06 -0.04 3.95 4.02 2vhqA1 SER 163 HB3 0.02 0.01 0.11 -0.04 3.93 4.04 2vhqA1 GLY 164 H 0.06 0.11 0.15 -0.55 8.43 8.21 2vhqA1 GLY 164 HA2 0.05 -0.00 0.31 -0.51 4.01 3.85 2vhqA1 GLY 164 HA3 0.04 0.08 0.35 -0.51 4.01 3.98 2vhqA1 TYR 165 H 0.25 0.32 -0.37 -0.55 8.29 7.93 2vhqA1 TYR 165 HA 0.03 0.09 0.55 -0.75 4.56 4.47 2vhqA1 TYR 165 HB2 -0.02 0.20 0.14 -0.04 3.06 3.34 2vhqA1 TYR 165 HB3 -0.04 -0.12 -0.08 -0.04 2.98 2.70 2vhqA1 TYR 165 HD2 -0.01 0.01 -0.33 -0.04 7.15 6.78 2vhqA1 TYR 165 HE2 0.02 0.11 -0.10 -0.04 6.85 6.84 2vhqA1 ASN 166 H 0.04 0.26 0.19 -0.55 8.53 8.48 2vhqA1 ASN 166 HA 0.10 0.01 0.61 -0.75 4.76 4.72 2vhqA1 ASN 166 HB2 0.10 0.07 0.17 -0.04 2.88 3.19 2vhqA1 ASN 166 HB3 0.19 0.24 0.22 -0.04 2.79 3.40 2vhqA1 ASN 166 HD21 0.30 0.26 -0.04 -0.04 7.03 7.50 2vhqA1 ASN 166 HD22 0.42 0.13 -0.11 -0.04 7.74 8.14 2vhqA1 THR 167 H 0.10 0.11 0.21 -0.55 8.28 8.16 2vhqA1 THR 167 HA -0.26 0.14 0.80 -0.75 4.39 4.32 2vhqA1 THR 167 HB -0.08 0.01 0.18 -0.04 4.32 4.38 2vhqA1 THR 167 HG23 -0.08 0.04 -0.13 -0.04 1.22 1.01 2vhqA1 ASP 168 H 0.23 0.07 0.09 -0.55 8.40 8.25 2vhqA1 ASP 168 HA 0.23 0.19 0.80 -0.75 4.63 5.09 2vhqA1 ASP 168 HB2 0.13 0.09 0.12 -0.04 2.71 3.00 2vhqA1 ASP 168 HB3 0.15 -0.03 0.22 -0.04 2.70 2.99 2vhqA1 PHE 169 H 0.39 0.27 0.18 -0.55 8.34 8.62 2vhqA1 PHE 169 HA -0.06 0.13 0.21 -0.75 4.62 4.14 2vhqA1 PHE 169 HB2 0.16 0.13 0.12 -0.04 3.15 3.52 2vhqA1 PHE 169 HB3 0.11 -0.09 0.11 -0.04 3.06 3.14 2vhqA1 PHE 169 HD2 0.02 -0.05 -0.14 -0.04 7.28 7.06 2vhqA1 PHE 169 HE2 0.07 0.15 -0.16 -0.04 7.38 7.40 2vhqA1 PHE 169 HZ 0.09 0.22 -0.32 -0.04 7.32 7.27 2vhqA1 ASN 170 H 0.22 0.08 -0.21 -0.55 8.53 8.08 2vhqA1 ASN 170 HA 0.08 0.11 0.47 -0.75 4.76 4.66 2vhqA1 ASN 170 HB2 0.13 0.02 0.07 -0.04 2.88 3.06 2vhqA1 ASN 170 HB3 0.10 0.12 0.04 -0.04 2.79 3.00 2vhqA1 ASN 170 HD21 0.17 -0.07 0.06 -0.04 7.03 7.15 2vhqA1 ASN 170 HD22 0.15 0.13 0.03 -0.04 7.74 8.01 2vhqA1 VAL 171 H 0.10 0.13 -0.17 -0.55 8.24 7.75 2vhqA1 VAL 171 HA 0.02 0.12 0.56 -0.75 4.13 4.08 2vhqA1 VAL 171 HB 0.11 0.01 0.17 -0.04 2.12 2.37 2vhqA1 VAL 171 HG13 0.05 0.02 -0.02 -0.04 0.97 0.98 2vhqA1 VAL 171 HG23 0.06 -0.00 0.05 -0.04 0.95 1.02 2vhqA1 PHE 172 H 0.02 0.28 -0.34 -0.55 8.34 7.75 2vhqA1 PHE 172 HA -0.21 0.07 0.31 -0.75 4.62 4.03 2vhqA1 PHE 172 HB2 -0.68 -0.02 -0.07 -0.04 3.15 2.34 2vhqA1 PHE 172 HB3 -0.86 0.18 0.13 -0.04 3.06 2.47 2vhqA1 PHE 172 HD2 -0.83 0.02 -0.13 -0.04 7.28 6.29 2vhqA1 PHE 172 HE2 -0.20 0.01 -0.18 -0.04 7.38 6.97 2vhqA1 PHE 172 HZ -0.12 0.02 -0.17 -0.04 7.32 7.01 2vhqA1 VAL 173 H -0.44 0.44 -0.03 -0.55 8.24 7.67 2vhqA1 VAL 173 HA -0.65 0.05 0.45 -0.75 4.13 3.22 2vhqA1 VAL 173 HB -0.16 0.01 -0.06 -0.04 2.12 1.86 2vhqA1 VAL 173 HG13 -0.49 0.10 0.02 -0.04 0.97 0.55 2vhqA1 VAL 173 HG23 -0.05 -0.01 -0.01 -0.04 0.95 0.85 2vhqA1 ASP 174 H -0.12 0.35 -0.35 -0.55 8.40 7.73 2vhqA1 ASP 174 HA 0.01 0.04 0.46 -0.75 4.63 4.39 2vhqA1 ASP 174 HB2 0.03 0.07 0.16 -0.04 2.71 2.93 2vhqA1 ASP 174 HB3 -0.03 0.16 0.13 -0.04 2.70 2.92 2vhqA1 ASP 175 H -0.18 0.47 -0.12 -0.55 8.40 8.01 2vhqA1 ASP 175 HA -0.12 0.06 0.44 -0.75 4.63 4.25 2vhqA1 ASP 175 HB2 -0.17 0.10 0.16 -0.04 2.71 2.76 2vhqA1 ASP 175 HB3 -0.10 -0.04 -0.00 -0.04 2.70 2.52 2vhqA1 ILE 176 H -0.46 0.47 -0.16 -0.55 8.25 7.55 2vhqA1 ILE 176 HA -0.23 0.05 0.24 -0.75 4.18 3.48 2vhqA1 ILE 176 HB -0.63 -0.01 -0.00 -0.04 1.89 1.22 2vhqA1 ILE 176 HG12 -0.22 -0.03 -0.11 -0.04 1.49 1.09 2vhqA1 ILE 176 HG13 -0.20 0.02 -0.25 -0.04 1.21 0.75 2vhqA1 ILE 176 HG23 -0.44 0.01 -0.03 -0.04 0.93 0.43 2vhqA1 ILE 176 HD13 -0.11 -0.01 -0.07 -0.04 0.88 0.65 2vhqA1 ALA 177 H -0.37 0.48 -0.25 -0.55 8.40 7.72 2vhqA1 ALA 177 HA -0.35 0.02 0.33 -0.75 4.34 3.59 2vhqA1 ALA 177 HB3 -0.86 0.02 -0.01 -0.04 1.41 0.51 2vhqA1 ARG 178 H -0.33 0.46 -0.25 -0.55 8.46 7.78 2vhqA1 ARG 178 HA -0.18 0.03 0.32 -0.75 4.34 3.75 2vhqA1 ARG 178 HB2 -0.13 0.02 0.10 -0.04 1.90 1.85 2vhqA1 ARG 178 HB3 -0.11 0.07 0.13 -0.04 1.80 1.84 2vhqA1 ARG 178 HG2 0.02 0.00 -0.37 -0.04 1.67 1.28 2vhqA1 ARG 178 HG3 -0.01 0.01 -0.04 -0.04 1.67 1.58 2vhqA1 ARG 178 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.08 2vhqA1 ARG 178 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.13 2vhqA1 ALA 179 H -0.10 0.50 -0.24 -0.55 8.40 8.00 2vhqA1 ALA 179 HA 0.16 0.00 0.38 -0.75 4.34 4.13 2vhqA1 ALA 179 HB3 -0.03 0.00 -0.01 -0.04 1.41 1.33 2vhqA1 MET 180 H -0.03 0.56 -0.16 -0.55 8.47 8.29 2vhqA1 MET 180 HA 0.16 0.14 0.44 -0.75 4.52 4.50 2vhqA1 MET 180 HB2 0.00 0.04 0.04 -0.04 2.15 2.19 2vhqA1 MET 180 HB3 0.29 -0.02 -0.08 -0.04 2.03 2.18 2vhqA1 MET 180 HG2 0.08 0.00 -0.12 -0.04 2.63 2.56 2vhqA1 MET 180 HG3 -0.03 0.10 -0.04 -0.04 2.56 2.55 2vhqA1 MET 180 HE3 -0.18 0.00 -0.18 -0.04 2.10 1.70 2vhqA1 LEU 181 H 0.03 0.43 -0.25 -0.55 8.37 8.04 2vhqA1 LEU 181 HA 0.23 0.04 0.52 -0.75 4.35 4.38 2vhqA1 LEU 181 HB2 -0.02 0.07 0.07 -0.04 1.64 1.71 2vhqA1 LEU 181 HB3 0.04 0.04 -0.02 -0.04 1.64 1.66 2vhqA1 LEU 181 HG 0.00 0.03 -0.05 -0.04 1.64 1.58 2vhqA1 LEU 181 HD13 -0.13 -0.06 -0.18 -0.04 0.93 0.52 2vhqA1 LEU 181 HD23 0.28 -0.01 -0.09 -0.04 0.89 1.03 2vhqA1 GLN 182 H 0.07 0.25 -0.41 -0.55 8.47 7.83 2vhqA1 GLN 182 HA -0.07 0.19 0.78 -0.75 4.36 4.51 2vhqA1 GLN 182 HB2 -0.08 0.06 0.00 -0.04 2.15 2.09 2vhqA1 GLN 182 HB3 -0.37 -0.11 0.04 -0.04 2.02 1.54 2vhqA1 GLN 182 HG2 -0.05 0.06 -0.24 -0.04 2.40 2.13 2vhqA1 GLN 182 HG3 -0.02 0.04 -0.20 -0.04 2.39 2.17 2vhqA1 GLN 182 HE21 0.00 -0.06 -0.06 -0.04 6.97 6.81 2vhqA1 GLN 182 HE22 -0.01 0.02 -0.10 -0.04 7.69 7.56 2vhqA1 HIS 183 H 0.17 0.48 0.03 -0.55 8.41 8.55 2vhqA1 HIS 183 HA 0.06 0.08 0.90 -0.75 4.63 4.92 2vhqA1 HIS 183 HB2 0.00 0.06 -0.01 -0.04 3.26 3.28 2vhqA1 HIS 183 HB3 -0.04 -0.04 0.01 -0.04 3.20 3.09 2vhqA1 HIS 183 HD2 -0.00 0.02 -0.09 -0.04 6.97 6.85 2vhqA1 HIS 183 HE1 -0.01 -0.06 -0.06 -0.04 7.75 7.58 2vhqA1 ARG 184 H -0.37 0.15 0.16 -0.55 8.46 7.85 2vhqA1 ARG 184 HA -0.76 0.13 0.57 -0.75 4.34 3.52 2vhqA1 ARG 184 HB2 -1.76 -0.01 0.11 -0.04 1.90 0.20 2vhqA1 ARG 184 HB3 -0.47 0.02 0.14 -0.04 1.80 1.44 2vhqA1 ARG 184 HG2 -0.27 -0.03 -0.02 -0.04 1.67 1.31 2vhqA1 ARG 184 HG3 -0.48 0.10 0.18 -0.04 1.67 1.43 2vhqA1 ARG 184 HD2 -0.09 0.18 0.18 -0.04 3.22 3.46 2vhqA1 ARG 184 HD3 -0.16 -0.07 0.14 -0.04 3.22 3.09 2vhqA1 VAL 185 H -0.09 0.13 0.02 -0.55 8.24 7.75 2vhqA1 VAL 185 HA -0.08 0.23 1.09 -0.75 4.13 4.62 2vhqA1 VAL 185 HB -0.01 -0.03 0.08 -0.04 2.12 2.12 2vhqA1 VAL 185 HG13 -0.13 0.02 -0.12 -0.04 0.97 0.70 2vhqA1 VAL 185 HG23 -0.12 0.01 -0.39 -0.04 0.95 0.41 2vhqA1 ILE 186 H -0.04 0.69 0.31 -0.55 8.25 8.66 2vhqA1 ILE 186 HA 0.01 0.17 1.03 -0.75 4.18 4.64 2vhqA1 ILE 186 HB -0.01 0.01 0.04 -0.04 1.89 1.89 2vhqA1 ILE 186 HG12 0.03 -0.06 -0.27 -0.04 1.49 1.15 2vhqA1 ILE 186 HG13 0.02 -0.11 -0.83 -0.04 1.21 0.25 2vhqA1 ILE 186 HG23 -0.02 -0.04 -0.26 -0.04 0.93 0.57 2vhqA1 ILE 186 HD13 0.05 0.07 -0.38 -0.04 0.88 0.58 2vhqA1 VAL 187 H 0.02 0.85 0.42 -0.55 8.24 8.97 2vhqA1 VAL 187 HA -0.09 0.29 1.05 -0.75 4.13 4.63 2vhqA1 VAL 187 HB -0.04 0.00 0.12 -0.04 2.12 2.16 2vhqA1 VAL 187 HG13 -0.32 -0.03 -0.23 -0.04 0.97 0.34 2vhqA1 VAL 187 HG23 -0.32 -0.00 -0.15 -0.04 0.95 0.44 2vhqA1 ILE 188 H -0.02 0.71 0.30 -0.55 8.25 8.69 2vhqA1 ILE 188 HA 0.08 0.31 0.97 -0.75 4.18 4.78 2vhqA1 ILE 188 HB 0.07 -0.05 0.07 -0.04 1.89 1.94 2vhqA1 ILE 188 HG12 0.10 0.02 -0.12 -0.04 1.49 1.45 2vhqA1 ILE 188 HG13 0.03 0.00 -0.33 -0.04 1.21 0.87 2vhqA1 ILE 188 HG23 0.23 -0.05 -0.36 -0.04 0.93 0.71 2vhqA1 ILE 188 HD13 0.11 -0.00 -0.16 -0.04 0.88 0.79 2vhqA1 ASP 189 H 0.10 0.68 0.18 -0.55 8.40 8.81 2vhqA1 ASP 189 HA 0.10 0.01 0.84 -0.75 4.63 4.83 2vhqA1 ASP 189 HB2 0.11 0.03 -0.02 -0.04 2.71 2.79 2vhqA1 ASP 189 HB3 0.21 0.01 0.18 -0.04 2.70 3.06 2vhqA1 SER 190 H 0.15 0.61 0.29 -0.55 8.46 8.97 2vhqA1 SER 190 HA 0.09 0.20 0.25 -0.75 4.49 4.28 2vhqA1 SER 190 HB2 0.06 0.11 0.17 -0.04 3.95 4.24 2vhqA1 SER 190 HB3 0.08 -0.00 0.07 -0.04 3.93 4.03 2vhqA1 LEU 191 H 0.07 0.60 0.22 -0.55 8.37 8.70 2vhqA1 LEU 191 HA 0.08 0.12 0.56 -0.75 4.35 4.36 2vhqA1 LEU 191 HB2 0.06 0.13 0.11 -0.04 1.64 1.89 2vhqA1 LEU 191 HB3 0.07 -0.05 0.12 -0.04 1.64 1.74 2vhqA1 LEU 191 HG 0.07 0.00 -0.06 -0.04 1.64 1.62 2vhqA1 LEU 191 HD13 0.05 0.02 -0.12 -0.04 0.93 0.85 2vhqA1 LEU 191 HD23 0.13 0.00 -0.10 -0.04 0.89 0.88 2vhqA1 LYS 192 H 0.04 0.08 -0.41 -0.55 8.42 7.58 2vhqA1 LYS 192 HA 0.03 0.06 0.29 -0.75 4.32 3.95 2vhqA1 LYS 192 HB2 0.00 -0.05 0.11 -0.04 1.87 1.90 2vhqA1 LYS 192 HB3 -0.02 0.07 0.11 -0.04 1.79 1.91 2vhqA1 LYS 192 HG2 -0.04 0.05 -0.35 -0.04 1.46 1.09 2vhqA1 LYS 192 HG3 -0.01 -0.03 -0.07 -0.04 1.46 1.32 2vhqA1 LYS 192 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 2vhqA1 LYS 192 HD3 -0.03 -0.06 0.04 -0.04 1.68 1.58 2vhqA1 LYS 192 HE2 -0.09 0.18 0.19 -0.04 2.99 3.23 2vhqA1 LYS 192 HE3 -0.09 -0.06 0.05 -0.04 2.99 2.85 2vhqA1 ASN 193 H -0.02 0.21 -0.08 -0.55 8.53 8.09 2vhqA1 ASN 193 HA 0.02 0.11 0.48 -0.75 4.76 4.62 2vhqA1 ASN 193 HB2 -0.33 -0.01 0.00 -0.04 2.88 2.50 2vhqA1 ASN 193 HB3 0.00 -0.01 0.08 -0.04 2.79 2.83 2vhqA1 ASN 193 HD21 -0.18 0.01 0.00 -0.04 7.03 6.82 2vhqA1 ASN 193 HD22 -0.34 -0.02 0.06 -0.04 7.74 7.40 2vhqA1 VAL 194 H 0.15 0.18 -0.67 -0.55 8.24 7.35 2vhqA1 VAL 194 HA 0.23 0.02 0.65 -0.75 4.13 4.28 2vhqA1 VAL 194 HB 0.13 0.14 0.14 -0.04 2.12 2.49 2vhqA1 VAL 194 HG13 0.26 -0.01 -0.05 -0.04 0.97 1.12 2vhqA1 VAL 194 HG23 0.05 -0.04 -0.08 -0.04 0.95 0.84 2vhqA1 ILE 195 H 0.08 0.43 0.04 -0.55 8.25 8.24 2vhqA1 ILE 195 HA 0.06 0.10 0.24 -0.75 4.18 3.82 2vhqA1 ILE 195 HB 0.04 0.05 0.08 -0.04 1.89 2.03 2vhqA1 ILE 195 HG12 0.06 -0.01 0.01 -0.04 1.49 1.50 2vhqA1 ILE 195 HG13 0.04 -0.05 -0.04 -0.04 1.21 1.12 2vhqA1 ILE 195 HG23 0.03 -0.01 -0.02 -0.04 0.93 0.89 2vhqA1 ILE 195 HD13 0.03 -0.00 -0.10 -0.04 0.88 0.77 2vhqA1 ILE 207 HA 0.01 -0.07 0.12 -0.75 4.18 3.48 2vhqA1 ILE 207 HB -0.03 -0.19 0.28 -0.04 1.89 1.90 2vhqA1 ILE 207 HG12 0.02 -0.10 -0.62 -0.04 1.49 0.75 2vhqA1 ILE 207 HG13 0.03 0.34 0.03 -0.04 1.21 1.58 2vhqA1 ILE 207 HG23 -0.01 -0.02 -0.02 -0.04 0.93 0.84 2vhqA1 ILE 207 HD13 0.04 -0.04 -0.09 -0.04 0.88 0.75 2vhqA1 SER 208 H -0.10 0.05 0.17 -0.55 8.46 8.04 2vhqA1 SER 208 HA -0.06 0.14 0.58 -0.75 4.49 4.40 2vhqA1 SER 208 HB2 -0.15 0.18 0.27 -0.04 3.95 4.22 2vhqA1 SER 208 HB3 -0.14 0.04 0.17 -0.04 3.93 3.96 2vhqA1 ARG 209 H -0.05 0.22 0.20 -0.55 8.46 8.28 2vhqA1 ARG 209 HA 0.00 0.13 0.57 -0.75 4.34 4.29 2vhqA1 ARG 209 HB2 -0.02 0.07 -0.08 -0.04 1.90 1.83 2vhqA1 ARG 209 HB3 0.01 0.01 0.02 -0.04 1.80 1.80 2vhqA1 ARG 209 HG2 -0.08 0.01 0.07 -0.04 1.67 1.64 2vhqA1 ARG 209 HG3 -0.05 -0.04 0.10 -0.04 1.67 1.65 2vhqA1 ARG 209 HD2 -0.05 -0.03 0.06 -0.04 3.22 3.16 2vhqA1 ARG 209 HD3 -0.03 0.24 0.13 -0.04 3.22 3.52 2vhqA1 GLY 210 H -0.07 0.38 0.00 -0.55 8.43 8.20 2vhqA1 GLY 210 HA2 0.11 0.09 0.26 -0.51 4.01 3.95 2vhqA1 GLY 210 HA3 -0.05 -0.05 -0.14 -0.51 4.01 3.26 2vhqA1 ALA 211 H -0.35 0.03 -0.30 -0.55 8.40 7.23 2vhqA1 ALA 211 HA 0.10 0.00 0.41 -0.75 4.34 4.10 2vhqA1 ALA 211 HB3 -0.13 0.08 0.15 -0.04 1.41 1.48 2vhqA1 PHE 212 H 0.15 0.46 -0.25 -0.55 8.34 8.15 2vhqA1 PHE 212 HA 0.02 0.04 0.39 -0.75 4.62 4.32 2vhqA1 PHE 212 HB2 -0.01 0.13 0.06 -0.04 3.15 3.28 2vhqA1 PHE 212 HB3 -0.01 0.07 0.13 -0.04 3.06 3.21 2vhqA1 PHE 212 HD2 0.01 0.04 -0.17 -0.04 7.28 7.12 2vhqA1 PHE 212 HE2 0.01 -0.01 -0.05 -0.04 7.38 7.29 2vhqA1 PHE 212 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.25 2vhqA1 ASP 213 H 0.20 0.58 -0.18 -0.55 8.40 8.46 2vhqA1 ASP 213 HA 0.12 0.05 0.43 -0.75 4.63 4.48 2vhqA1 ASP 213 HB2 0.14 0.09 0.15 -0.04 2.71 3.05 2vhqA1 ASP 213 HB3 0.10 -0.11 -0.00 -0.04 2.70 2.65 2vhqA1 LEU 214 H 0.15 0.45 -0.27 -0.55 8.37 8.16 2vhqA1 LEU 214 HA 0.05 -0.02 0.33 -0.75 4.35 3.97 2vhqA1 LEU 214 HB2 0.32 0.08 0.11 -0.04 1.64 2.11 2vhqA1 LEU 214 HB3 0.23 0.08 0.12 -0.04 1.64 2.02 2vhqA1 LEU 214 HG 0.05 -0.03 -0.10 -0.04 1.64 1.52 2vhqA1 LEU 214 HD13 -0.10 -0.01 -0.03 -0.04 0.93 0.75 2vhqA1 LEU 214 HD23 0.25 -0.01 -0.10 -0.04 0.89 0.98 2vhqA1 LEU 215 H 0.03 0.54 -0.06 -0.55 8.37 8.33 2vhqA1 LEU 215 HA 0.00 -0.01 0.39 -0.75 4.35 3.98 2vhqA1 LEU 215 HB2 -0.14 0.14 0.12 -0.04 1.64 1.72 2vhqA1 LEU 215 HB3 -0.11 -0.01 -0.03 -0.04 1.64 1.45 2vhqA1 LEU 215 HG 0.00 -0.04 0.00 -0.04 1.64 1.56 2vhqA1 LEU 215 HD13 0.08 0.03 -0.04 -0.04 0.93 0.97 2vhqA1 LEU 215 HD23 0.00 0.00 -0.14 -0.04 0.89 0.72 2vhqA1 SER 216 H -0.14 0.33 -0.47 -0.55 8.46 7.63 2vhqA1 SER 216 HA -0.09 0.12 0.59 -0.75 4.49 4.36 2vhqA1 SER 216 HB2 -0.11 -0.05 0.11 -0.04 3.95 3.86 2vhqA1 SER 216 HB3 -0.37 0.01 0.05 -0.04 3.93 3.58 2vhqA1 ASP 217 H -0.02 0.36 -0.21 -0.55 8.40 7.99 2vhqA1 ASP 217 HA 0.01 0.20 1.05 -0.75 4.63 5.14 2vhqA1 ASP 217 HB2 -0.00 0.01 0.09 -0.04 2.71 2.77 2vhqA1 ASP 217 HB3 -0.01 -0.11 0.04 -0.04 2.70 2.58 2vhqA1 ILE 218 H -0.00 0.46 0.12 -0.55 8.25 8.28 2vhqA1 ILE 218 HA -0.01 0.03 -0.01 -0.75 4.18 3.44 2vhqA1 ILE 218 HB -0.00 0.06 0.04 -0.04 1.89 1.94 2vhqA1 ILE 218 HG12 0.00 0.03 -0.14 -0.04 1.49 1.35 2vhqA1 ILE 218 HG13 -0.00 -0.04 -0.09 -0.04 1.21 1.04 2vhqA1 ILE 218 HG23 -0.03 0.14 0.05 -0.04 0.93 1.05 2vhqA1 ILE 218 HD13 -0.05 -0.01 -0.11 -0.04 0.88 0.67 2vhqA1 GLY 219 H 0.01 0.26 -0.02 -0.55 8.43 8.14 2vhqA1 GLY 219 HA2 0.02 -0.03 0.48 -0.51 4.01 3.96 2vhqA1 GLY 219 HA3 0.01 0.21 0.35 -0.51 4.01 4.06 2vhqA1 ALA 220 H 0.04 0.18 -0.25 -0.55 8.40 7.81 2vhqA1 ALA 220 HA 0.06 0.07 0.47 -0.75 4.34 4.19 2vhqA1 ALA 220 HB3 0.07 0.04 0.07 -0.04 1.41 1.55 2vhqA1 MET 221 H 0.08 0.55 -0.03 -0.55 8.47 8.52 2vhqA1 MET 221 HA 0.44 -0.02 0.41 -0.75 4.52 4.61 2vhqA1 MET 221 HB2 0.03 0.07 0.09 -0.04 2.15 2.29 2vhqA1 MET 221 HB3 0.01 0.01 -0.05 -0.04 2.03 1.95 2vhqA1 MET 221 HG2 -0.37 -0.10 0.03 -0.04 2.63 2.15 2vhqA1 MET 221 HG3 -0.04 0.10 0.07 -0.04 2.56 2.65 2vhqA1 MET 221 HE3 -0.19 -0.03 0.06 -0.04 2.10 1.90 2vhqA1 ALA 222 H 0.12 0.53 -0.20 -0.55 8.40 8.30 2vhqA1 ALA 222 HA 0.22 0.03 0.35 -0.75 4.34 4.19 2vhqA1 ALA 222 HB3 0.06 0.03 0.03 -0.04 1.41 1.49 2vhqA1 ALA 223 H 0.06 0.56 0.03 -0.55 8.40 8.50 2vhqA1 ALA 223 HA -0.11 0.01 0.38 -0.75 4.34 3.86 2vhqA1 ALA 223 HB3 -0.08 0.02 0.08 -0.04 1.41 1.39 2vhqA1 SER 224 H 0.13 0.52 -0.20 -0.55 8.46 8.36 2vhqA1 SER 224 HA 0.18 0.01 0.47 -0.75 4.49 4.40 2vhqA1 SER 224 HB2 0.25 0.15 0.12 -0.04 3.95 4.43 2vhqA1 SER 224 HB3 0.05 -0.13 0.03 -0.04 3.93 3.84 2vhqA1 ARG 225 H 0.16 0.36 -0.16 -0.55 8.46 8.26 2vhqA1 ARG 225 HA -0.17 0.04 0.63 -0.75 4.34 4.08 2vhqA1 ARG 225 HB2 0.18 -0.02 0.10 -0.04 1.90 2.12 2vhqA1 ARG 225 HB3 0.23 -0.01 0.21 -0.04 1.80 2.19 2vhqA1 ARG 225 HG2 0.30 0.16 0.01 -0.04 1.67 2.09 2vhqA1 ARG 225 HG3 0.26 -0.07 -0.19 -0.04 1.67 1.64 2vhqA1 ARG 225 HD2 -0.29 -0.07 0.03 -0.04 3.22 2.86 2vhqA1 ARG 225 HD3 -0.38 -0.09 -0.02 -0.04 3.22 2.69 2vhqA1 GLY 226 H 0.05 0.41 -0.15 -0.55 8.43 8.18 2vhqA1 GLY 226 HA2 -0.12 0.03 0.27 -0.51 4.01 3.68 2vhqA1 GLY 226 HA3 0.30 -0.08 0.57 -0.51 4.01 4.29 2vhqA1 CYS 227 H 0.18 0.22 0.05 -0.55 8.50 8.40 2vhqA1 CYS 227 HA 0.01 0.25 1.04 -0.75 4.58 5.13 2vhqA1 CYS 227 HB2 0.05 0.09 0.11 -0.04 2.97 3.17 2vhqA1 CYS 227 HB3 0.26 0.05 0.07 -0.04 2.97 3.31 2vhqA1 VAL 228 H -0.04 0.76 0.36 -0.55 8.24 8.77 2vhqA1 VAL 228 HA -0.01 0.25 1.03 -0.75 4.13 4.64 2vhqA1 VAL 228 HB -0.03 0.02 -0.08 -0.04 2.12 2.00 2vhqA1 VAL 228 HG13 -0.08 0.00 0.02 -0.04 0.97 0.87 2vhqA1 VAL 228 HG23 -0.02 -0.01 -0.18 -0.04 0.95 0.69 2vhqA1 VAL 229 H -0.01 0.74 0.30 -0.55 8.24 8.73 2vhqA1 VAL 229 HA -0.02 0.23 0.85 -0.75 4.13 4.44 2vhqA1 VAL 229 HB 0.00 -0.06 0.07 -0.04 2.12 2.09 2vhqA1 VAL 229 HG13 -0.00 -0.03 -0.23 -0.04 0.97 0.66 2vhqA1 VAL 229 HG23 0.01 0.01 -0.22 -0.04 0.95 0.71 2vhqA1 ILE 230 H -0.06 0.82 0.32 -0.55 8.25 8.78 2vhqA1 ILE 230 HA -0.07 0.22 0.88 -0.75 4.18 4.46 2vhqA1 ILE 230 HB -0.16 -0.01 0.18 -0.04 1.89 1.86 2vhqA1 ILE 230 HG12 -0.12 0.01 -0.17 -0.04 1.49 1.17 2vhqA1 ILE 230 HG13 -0.10 -0.03 -0.34 -0.04 1.21 0.71 2vhqA1 ILE 230 HG23 -0.17 -0.02 -0.12 -0.04 0.93 0.57 2vhqA1 ILE 230 HD13 -0.22 -0.01 -0.24 -0.04 0.88 0.37 2vhqA1 ALA 231 H -0.04 0.84 0.39 -0.55 8.40 9.06 2vhqA1 ALA 231 HA -0.00 0.24 1.10 -0.75 4.34 4.93 2vhqA1 ALA 231 HB3 0.03 -0.01 -0.05 -0.04 1.41 1.34 2vhqA1 SER 232 H 0.01 0.33 0.34 -0.55 8.46 8.59 2vhqA1 SER 232 HA 0.00 0.30 1.01 -0.75 4.49 5.05 2vhqA1 SER 232 HB2 0.04 0.01 0.04 -0.04 3.95 3.99 2vhqA1 SER 232 HB3 -0.00 0.03 0.04 -0.04 3.93 3.96 2vhqA1 LEU 233 H 0.05 0.84 0.31 -0.55 8.37 9.02 2vhqA1 LEU 233 HA 0.04 -0.04 0.75 -0.75 4.35 4.35 2vhqA1 LEU 233 HB2 0.04 0.03 -0.19 -0.04 1.64 1.47 2vhqA1 LEU 233 HB3 0.04 0.05 0.05 -0.04 1.64 1.75 2vhqA1 LEU 233 HG 0.03 -0.01 -0.25 -0.04 1.64 1.37 2vhqA1 LEU 233 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.85 2vhqA1 LEU 233 HD23 0.03 0.01 -0.07 -0.04 0.89 0.82 2vhqA1 ASN 234 H 0.04 0.07 0.08 -0.55 8.53 8.17 2vhqA1 ASN 234 HA 0.05 0.28 0.87 -0.75 4.76 5.20 2vhqA1 ASN 234 HB2 0.03 -0.03 0.18 -0.04 2.88 3.01 2vhqA1 ASN 234 HB3 0.03 -0.08 0.07 -0.04 2.79 2.76 2vhqA1 ASN 234 HD21 0.05 0.00 0.03 -0.04 7.03 7.07 2vhqA1 ASN 234 HD22 0.03 -0.02 0.04 -0.04 7.74 7.75 2vhqA1 PRO 235 HA 0.02 0.13 0.55 -0.51 4.44 4.63 2vhqA1 PRO 235 HB2 0.02 0.04 0.02 -0.04 2.28 2.31 2vhqA1 PRO 235 HB3 0.02 0.04 0.04 -0.04 2.02 2.08 2vhqA1 PRO 235 HG2 0.02 -0.00 -0.08 -0.04 2.03 1.92 2vhqA1 PRO 235 HG3 0.03 -0.02 0.01 -0.04 2.03 2.01 2vhqA1 PRO 235 HD2 0.04 0.06 0.31 -0.04 3.68 4.05 2vhqA1 PRO 235 HD3 0.05 0.31 0.41 -0.04 3.65 4.38 2vhqA1 THR 236 H 0.02 0.05 -0.37 -0.55 8.28 7.43 2vhqA1 THR 236 HA 0.01 0.09 0.04 -0.75 4.39 3.76 2vhqA1 THR 236 HB 0.00 0.00 0.04 -0.04 4.32 4.33 2vhqA1 THR 236 HG23 0.01 0.02 0.06 -0.04 1.22 1.26 2vhqA1 SER 237 H 0.01 0.10 -0.52 -0.55 8.46 7.50 2vhqA1 SER 237 HA 0.00 0.02 0.62 -0.75 4.49 4.38 2vhqA1 SER 237 HB2 0.01 0.06 0.10 -0.04 3.95 4.08 2vhqA1 SER 237 HB3 0.01 -0.06 0.05 -0.04 3.93 3.88 2vhqA1 ASN 238 H 0.00 0.19 0.18 -0.55 8.53 8.35 2vhqA1 ASN 238 HA 0.01 0.21 0.36 -0.75 4.76 4.58 2vhqA1 ASN 238 HB2 0.00 -0.03 0.17 -0.04 2.88 2.98 2vhqA1 ASN 238 HB3 0.00 -0.02 0.16 -0.04 2.79 2.89 2vhqA1 ASN 238 HD21 -0.00 -0.03 0.02 -0.04 7.03 6.98 2vhqA1 ASN 238 HD22 -0.00 -0.06 0.05 -0.04 7.74 7.69 2vhqA1 ASP 239 H 0.01 0.23 -0.39 -0.55 8.40 7.70 2vhqA1 ASP 239 HA 0.00 0.16 0.70 -0.75 4.63 4.74 2vhqA1 ASP 239 HB2 0.01 -0.17 0.12 -0.04 2.71 2.63 2vhqA1 ASP 239 HB3 0.01 -0.01 0.10 -0.04 2.70 2.75 2vhqA1 ASP 240 H 0.01 0.19 0.18 -0.55 8.40 8.22 2vhqA1 ASP 240 HA 0.01 0.13 0.27 -0.75 4.63 4.28 2vhqA1 ASP 240 HB2 0.01 -0.04 0.08 -0.04 2.71 2.72 2vhqA1 ASP 240 HB3 0.01 0.06 0.05 -0.04 2.70 2.78 2vhqA1 LYS 241 H 0.01 -0.01 -0.24 -0.55 8.42 7.62 2vhqA1 LYS 241 HA 0.01 0.17 0.61 -0.75 4.32 4.37 2vhqA1 LYS 241 HB2 0.01 0.01 0.08 -0.04 1.87 1.93 2vhqA1 LYS 241 HB3 0.01 -0.09 0.12 -0.04 1.79 1.79 2vhqA1 LYS 241 HG2 0.02 0.03 -0.16 -0.04 1.46 1.31 2vhqA1 LYS 241 HG3 0.02 0.03 0.02 -0.04 1.46 1.49 2vhqA1 LYS 241 HD2 0.02 0.05 -0.00 -0.04 1.69 1.72 2vhqA1 LYS 241 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 2vhqA1 LYS 241 HE2 0.01 -0.08 0.02 -0.04 2.99 2.90 2vhqA1 LYS 241 HE3 0.02 0.08 0.00 -0.04 2.99 3.05 2vhqA1 ILE 242 H 0.01 0.01 -0.05 -0.55 8.25 7.67 2vhqA1 ILE 242 HA 0.02 0.09 0.30 -0.75 4.18 3.84 2vhqA1 ILE 242 HB 0.01 -0.06 0.14 -0.04 1.89 1.95 2vhqA1 ILE 242 HG12 0.02 0.11 0.04 -0.04 1.49 1.63 2vhqA1 ILE 242 HG13 0.02 -0.11 0.06 -0.04 1.21 1.14 2vhqA1 ILE 242 HG23 0.02 0.03 -0.05 -0.04 0.93 0.89 2vhqA1 ILE 242 HD13 0.02 0.01 0.03 -0.04 0.88 0.89 2vhqA1 VAL 243 H 0.01 0.61 0.05 -0.55 8.24 8.36 2vhqA1 VAL 243 HA 0.01 0.10 0.49 -0.75 4.13 3.97 2vhqA1 VAL 243 HB 0.01 0.00 0.04 -0.04 2.12 2.13 2vhqA1 VAL 243 HG13 0.01 0.00 -0.24 -0.04 0.97 0.70 2vhqA1 VAL 243 HG23 0.01 0.01 -0.00 -0.04 0.95 0.92 2vhqA1 GLU 244 H 0.02 0.29 -0.61 -0.55 8.60 7.74 2vhqA1 GLU 244 HA 0.01 0.11 0.81 -0.75 4.29 4.47 2vhqA1 GLU 244 HB2 0.02 0.23 0.14 -0.04 2.09 2.44 2vhqA1 GLU 244 HB3 0.02 -0.05 0.03 -0.04 1.99 1.94 2vhqA1 GLU 244 HG2 0.01 0.01 -0.06 -0.04 2.34 2.26 2vhqA1 GLU 244 HG3 0.01 -0.00 0.03 -0.04 2.34 2.34 2vhqA1 LEU 245 H 0.02 0.29 0.09 -0.55 8.37 8.23 2vhqA1 LEU 245 HA 0.03 0.05 0.59 -0.75 4.35 4.26 2vhqA1 LEU 245 HB2 0.04 0.02 0.11 -0.04 1.64 1.77 2vhqA1 LEU 245 HB3 0.03 0.05 0.14 -0.04 1.64 1.83 2vhqA1 LEU 245 HG 0.03 -0.05 -0.10 -0.04 1.64 1.48 2vhqA1 LEU 245 HD13 0.06 -0.01 0.02 -0.04 0.93 0.96 2vhqA1 LEU 245 HD23 0.06 0.01 -0.07 -0.04 0.89 0.85 2vhqA1 VAL 246 H 0.02 0.49 -0.17 -0.55 8.24 8.04 2vhqA1 VAL 246 HA 0.02 0.05 0.52 -0.75 4.13 3.96 2vhqA1 VAL 246 HB 0.02 0.16 0.07 -0.04 2.12 2.33 2vhqA1 VAL 246 HG13 0.02 -0.02 -0.22 -0.04 0.97 0.72 2vhqA1 VAL 246 HG23 0.02 0.02 0.00 -0.04 0.95 0.95 2vhqA1 LYS 247 H 0.02 0.27 -0.23 -0.55 8.42 7.93 2vhqA1 LYS 247 HA 0.01 0.04 0.41 -0.75 4.32 4.03 2vhqA1 LYS 247 HB2 0.01 0.09 0.15 -0.04 1.87 2.08 2vhqA1 LYS 247 HB3 0.01 -0.00 0.03 -0.04 1.79 1.79 2vhqA1 LYS 247 HG2 0.01 -0.03 0.00 -0.04 1.46 1.40 2vhqA1 LYS 247 HG3 0.01 0.11 0.11 -0.04 1.46 1.65 2vhqA1 LYS 247 HD2 0.01 0.02 0.02 -0.04 1.69 1.69 2vhqA1 LYS 247 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 2vhqA1 LYS 247 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.87 2vhqA1 LYS 247 HE3 0.01 -0.06 -0.03 -0.04 2.99 2.87 2vhqA1 GLU 248 H 0.01 0.45 -0.26 -0.55 8.60 8.26 2vhqA1 GLU 248 HA 0.01 0.03 0.53 -0.75 4.29 4.11 2vhqA1 GLU 248 HB2 0.02 0.03 0.11 -0.04 2.09 2.21 2vhqA1 GLU 248 HB3 0.01 0.08 0.19 -0.04 1.99 2.23 2vhqA1 GLU 248 HG2 -0.02 0.03 -0.25 -0.04 2.34 2.05 2vhqA1 GLU 248 HG3 0.00 -0.03 -0.04 -0.04 2.34 2.23 2vhqA1 ALA 249 H 0.00 0.59 -0.11 -0.55 8.40 8.33 2vhqA1 ALA 249 HA -0.02 -0.00 0.30 -0.75 4.34 3.87 2vhqA1 ALA 249 HB3 0.01 0.04 0.11 -0.04 1.41 1.52 2vhqA1 SER 250 H 0.01 0.46 -0.37 -0.55 8.46 8.01 2vhqA1 SER 250 HA 0.01 0.04 0.30 -0.75 4.49 4.08 2vhqA1 SER 250 HB2 0.01 0.00 0.04 -0.04 3.95 3.97 2vhqA1 SER 250 HB3 0.02 -0.03 -0.04 -0.04 3.93 3.83 2vhqA1 ARG 251 H 0.00 0.65 -0.03 -0.55 8.46 8.53 2vhqA1 ARG 251 HA -0.00 -0.02 0.34 -0.75 4.34 3.91 2vhqA1 ARG 251 HB2 0.00 0.09 0.27 -0.04 1.90 2.22 2vhqA1 ARG 251 HB3 0.00 -0.10 0.02 -0.04 1.80 1.69 2vhqA1 ARG 251 HG2 0.00 -0.07 0.04 -0.04 1.67 1.60 2vhqA1 ARG 251 HG3 0.01 0.09 0.14 -0.04 1.67 1.86 2vhqA1 ARG 251 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 2vhqA1 ARG 251 HD3 0.00 -0.08 -0.00 -0.04 3.22 3.10 2vhqA1 ALA 252 H -0.00 0.56 -0.08 -0.55 8.40 8.34 2vhqA1 ALA 252 HA -0.01 0.20 0.62 -0.75 4.34 4.39 2vhqA1 ALA 252 HB3 -0.00 -0.02 -0.03 -0.04 1.41 1.32 2vhqA1 ASN 253 H -0.01 0.32 -0.03 -0.55 8.53 8.27 2vhqA1 ASN 253 HA -0.02 0.11 0.84 -0.75 4.76 4.94 2vhqA1 ASN 253 HB2 -0.02 0.13 0.23 -0.04 2.88 3.18 2vhqA1 ASN 253 HB3 -0.03 0.06 0.26 -0.04 2.79 3.05 2vhqA1 ASN 253 HD21 -0.15 -0.06 -0.21 -0.04 7.03 6.57 2vhqA1 ASN 253 HD22 -0.07 -0.06 -0.10 -0.04 7.74 7.47 2vhqA1 SER 254 H -0.01 0.22 -0.38 -0.55 8.46 7.74 2vhqA1 SER 254 HA -0.01 0.02 0.96 -0.75 4.49 4.71 2vhqA1 SER 254 HB2 -0.00 0.01 0.08 -0.04 3.95 3.99 2vhqA1 SER 254 HB3 -0.00 -0.02 -0.06 -0.04 3.93 3.81 2vhqA1 THR 255 H -0.01 0.35 0.40 -0.55 8.28 8.47 2vhqA1 THR 255 HA -0.03 0.06 0.66 -0.75 4.39 4.33 2vhqA1 THR 255 HB -0.02 0.09 0.05 -0.04 4.32 4.40 2vhqA1 THR 255 HG23 -0.05 0.06 0.08 -0.04 1.22 1.27 2vhqA1 SER 256 H -0.01 0.45 0.32 -0.55 8.46 8.67 2vhqA1 SER 256 HA -0.03 0.24 0.87 -0.75 4.49 4.82 2vhqA1 SER 256 HB2 0.02 -0.11 -0.06 -0.04 3.95 3.75 2vhqA1 SER 256 HB3 -0.00 0.06 0.09 -0.04 3.93 4.04 2vhqA1 LEU 257 H -0.02 0.63 0.39 -0.55 8.37 8.83 2vhqA1 LEU 257 HA 0.01 0.20 1.00 -0.75 4.35 4.80 2vhqA1 LEU 257 HB2 -0.01 0.04 0.01 -0.04 1.64 1.64 2vhqA1 LEU 257 HB3 0.01 -0.07 0.00 -0.04 1.64 1.53 2vhqA1 LEU 257 HG 0.01 0.14 -0.07 -0.04 1.64 1.68 2vhqA1 LEU 257 HD13 0.01 -0.02 -0.14 -0.04 0.93 0.74 2vhqA1 LEU 257 HD23 0.03 0.01 -0.05 -0.04 0.89 0.84 2vhqA1 VAL 258 H 0.02 0.78 0.35 -0.55 8.24 8.85 2vhqA1 VAL 258 HA 0.06 0.38 1.05 -0.75 4.13 4.86 2vhqA1 VAL 258 HB -0.07 -0.10 0.10 -0.04 2.12 2.01 2vhqA1 VAL 258 HG13 -0.04 -0.01 -0.23 -0.04 0.97 0.65 2vhqA1 VAL 258 HG23 -0.04 -0.00 -0.23 -0.04 0.95 0.64 2vhqA1 ILE 259 H 0.17 0.63 0.27 -0.55 8.25 8.77 2vhqA1 ILE 259 HA 0.28 0.31 1.05 -0.75 4.18 5.07 2vhqA1 ILE 259 HB 0.04 0.08 0.03 -0.04 1.89 2.00 2vhqA1 ILE 259 HG12 0.05 0.04 0.02 -0.04 1.49 1.56 2vhqA1 ILE 259 HG13 0.03 -0.09 0.04 -0.04 1.21 1.15 2vhqA1 ILE 259 HG23 0.06 -0.03 -0.28 -0.04 0.93 0.65 2vhqA1 ILE 259 HD13 0.00 0.01 -0.05 -0.04 0.88 0.80 2vhqA1 SER 260 H -0.04 0.38 0.34 -0.55 8.46 8.61 2vhqA1 SER 260 HA -1.09 0.10 0.70 -0.75 4.49 3.45 2vhqA1 SER 260 HB2 -0.70 -0.02 0.11 -0.04 3.95 3.30 2vhqA1 SER 260 HB3 -1.69 -0.06 0.04 -0.04 3.93 2.17 2vhqA1 THR 261 H -0.44 0.33 0.28 -0.55 8.28 7.90 2vhqA1 THR 261 HA -0.13 0.24 0.87 -0.75 4.39 4.62 2vhqA1 THR 261 HB -0.08 -0.16 0.18 -0.04 4.32 4.21 2vhqA1 THR 261 HG23 -0.08 0.04 -0.16 -0.04 1.22 0.98 2vhqA1 ASP 262 H -0.08 0.16 0.14 -0.55 8.40 8.08 2vhqA1 ASP 262 HA -0.07 0.08 0.50 -0.75 4.63 4.38 2vhqA1 ASP 262 HB2 -0.04 -0.01 0.08 -0.04 2.71 2.70 2vhqA1 ASP 262 HB3 -0.04 -0.00 0.06 -0.04 2.70 2.68 2vhqA1 VAL 263 H -0.09 0.07 -0.24 -0.55 8.24 7.42 2vhqA1 VAL 263 HA -0.05 0.11 0.68 -0.75 4.13 4.12 2vhqA1 VAL 263 HB -0.05 -0.02 0.07 -0.04 2.12 2.08 2vhqA1 VAL 263 HG13 -0.02 0.03 -0.15 -0.04 0.97 0.80 2vhqA1 VAL 263 HG23 -0.02 -0.00 -0.05 -0.04 0.95 0.83 2vhqA1 ASP 264 H -0.04 0.14 0.19 -0.55 8.40 8.15 2vhqA1 ASP 264 HA -0.09 -0.02 0.34 -0.75 4.63 4.10 2vhqA1 ASP 264 HB2 0.00 0.02 0.16 -0.04 2.71 2.85 2vhqA1 ASP 264 HB3 0.02 0.02 0.02 -0.04 2.70 2.72 2vhqA1 GLY 265 H -0.06 0.07 0.17 -0.55 8.43 8.06 2vhqA1 GLY 265 HA2 0.12 -0.05 0.32 -0.51 4.01 3.89 2vhqA1 GLY 265 HA3 0.05 0.19 0.58 -0.51 4.01 4.32 2vhqA1 GLU 266 H -0.15 0.42 -0.24 -0.55 8.60 8.08 2vhqA1 GLU 266 HA 0.08 0.35 0.98 -0.75 4.29 4.94 2vhqA1 GLU 266 HB2 -0.01 -0.03 -0.04 -0.04 2.09 1.97 2vhqA1 GLU 266 HB3 -0.09 -0.04 0.08 -0.04 1.99 1.91 2vhqA1 GLU 266 HG2 -0.01 -0.04 -0.20 -0.04 2.34 2.05 2vhqA1 GLU 266 HG3 0.05 0.20 0.06 -0.04 2.34 2.60 2vhqA1 TRP 267 H 0.24 0.60 0.38 -0.55 7.97 8.65 2vhqA1 TRP 267 HA -0.02 0.22 0.96 -0.75 4.62 5.02 2vhqA1 TRP 267 HB2 -0.03 -0.04 -0.06 -0.04 3.23 3.06 2vhqA1 TRP 267 HB3 -0.04 0.07 -0.19 -0.04 3.23 3.03 2vhqA1 TRP 267 HD1 -0.04 0.16 -0.34 -0.04 7.22 6.96 2vhqA1 TRP 267 HE1 -0.04 -0.08 -0.26 -0.04 10.20 9.78 2vhqA1 TRP 267 HE3 -0.02 0.01 -0.70 -0.04 7.59 6.84 2vhqA1 TRP 267 HZ2 0.01 -0.10 -0.51 -0.04 7.44 6.80 2vhqA1 TRP 267 HZ3 -0.01 0.27 -0.04 -0.04 7.13 7.31 2vhqA1 TRP 267 HH2 0.01 -0.03 -0.42 -0.04 7.19 6.70 2vhqA1 GLN 268 H 0.14 0.75 0.31 -0.55 8.47 9.13 2vhqA1 GLN 268 HA -0.00 0.19 0.96 -0.75 4.36 4.76 2vhqA1 GLN 268 HB2 0.00 -0.06 0.02 -0.04 2.15 2.08 2vhqA1 GLN 268 HB3 0.02 -0.02 0.12 -0.04 2.02 2.10 2vhqA1 GLN 268 HG2 -0.03 0.05 -0.17 -0.04 2.40 2.21 2vhqA1 GLN 268 HG3 -0.02 0.01 -0.03 -0.04 2.39 2.31 2vhqA1 GLN 268 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.85 2vhqA1 GLN 268 HE22 -0.01 -0.03 -0.06 -0.04 7.69 7.54 2vhqA1 VAL 269 H -0.21 0.94 0.43 -0.55 8.24 8.85 2vhqA1 VAL 269 HA -0.08 0.25 1.09 -0.75 4.13 4.64 2vhqA1 VAL 269 HB -1.03 -0.04 0.10 -0.04 2.12 1.10 2vhqA1 VAL 269 HG13 -0.10 0.00 -0.19 -0.04 0.97 0.65 2vhqA1 VAL 269 HG23 -0.13 -0.01 -0.20 -0.04 0.95 0.57 2vhqA1 LEU 270 H -0.05 0.70 0.37 -0.55 8.37 8.84 2vhqA1 LEU 270 HA -0.07 0.35 1.08 -0.75 4.35 4.96 2vhqA1 LEU 270 HB2 -0.03 -0.06 0.19 -0.04 1.64 1.70 2vhqA1 LEU 270 HB3 -0.04 0.02 0.03 -0.04 1.64 1.61 2vhqA1 LEU 270 HG -0.03 -0.07 -0.35 -0.04 1.64 1.15 2vhqA1 LEU 270 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 2vhqA1 LEU 270 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.76 2vhqA1 THR 271 H -0.08 0.72 0.30 -0.55 8.28 8.68 2vhqA1 THR 271 HA -0.07 0.20 1.08 -0.75 4.39 4.85 2vhqA1 THR 271 HB -0.14 -0.10 0.07 -0.04 4.32 4.11 2vhqA1 THR 271 HG23 -0.12 0.04 -0.18 -0.04 1.22 0.92 2vhqA1 ARG 272 H -0.09 0.71 0.39 -0.55 8.46 8.92 2vhqA1 ARG 272 HA -0.13 0.01 0.87 -0.75 4.34 4.34 2vhqA1 ARG 272 HB2 -0.08 0.12 0.30 -0.04 1.90 2.20 2vhqA1 ARG 272 HB3 -0.08 -0.10 0.06 -0.04 1.80 1.64 2vhqA1 ARG 272 HG2 -0.05 -0.09 0.06 -0.04 1.67 1.55 2vhqA1 ARG 272 HG3 -0.05 0.03 0.07 -0.04 1.67 1.68 2vhqA1 ARG 272 HD2 -0.03 0.11 0.08 -0.04 3.22 3.34 2vhqA1 ARG 272 HD3 -0.04 0.02 0.17 -0.04 3.22 3.33 2vhqA1 THR 273 H -0.22 0.27 0.13 -0.55 8.28 7.91 2vhqA1 THR 273 HA -0.74 0.20 0.55 -0.75 4.39 3.64 2vhqA1 THR 273 HB -0.72 -0.04 0.10 -0.04 4.32 3.61 2vhqA1 THR 273 HG23 -0.80 0.01 -0.03 -0.04 1.22 0.36 2vhqA1 GLY 274 H -0.13 0.16 -0.09 -0.55 8.43 7.82 2vhqA1 GLY 274 HA2 -0.08 0.07 0.06 -0.51 4.01 3.55 2vhqA1 GLY 274 HA3 -0.06 0.14 0.61 -0.51 4.01 4.19 2vhqA1 GLU 275 H -0.03 0.68 0.25 -0.55 8.60 8.95 2vhqA1 GLU 275 HA -0.00 -0.01 0.49 -0.75 4.29 4.01 2vhqA1 GLU 275 HB2 0.01 -0.01 0.22 -0.04 2.09 2.26 2vhqA1 GLU 275 HB3 -0.01 0.05 0.25 -0.04 1.99 2.24 2vhqA1 GLU 275 HG2 0.04 -0.02 -0.25 -0.04 2.34 2.08 2vhqA1 GLU 275 HG3 0.04 -0.03 0.00 -0.04 2.34 2.31 2vhqA1 GLY 276 H 0.01 0.15 0.24 -0.55 8.43 8.29 2vhqA1 GLY 276 HA2 0.02 -0.02 0.36 -0.51 4.01 3.87 2vhqA1 GLY 276 HA3 0.05 0.03 0.45 -0.51 4.01 4.02 2vhqA1 LEU 277 H -0.01 0.34 -0.50 -0.55 8.37 7.66 2vhqA1 LEU 277 HA 0.03 0.11 0.51 -0.75 4.35 4.25 2vhqA1 LEU 277 HB2 -0.03 -0.02 -0.22 -0.04 1.64 1.32 2vhqA1 LEU 277 HB3 0.07 -0.07 0.02 -0.04 1.64 1.62 2vhqA1 LEU 277 HG 0.01 0.07 -0.47 -0.04 1.64 1.21 2vhqA1 LEU 277 HD13 0.07 0.01 -0.30 -0.04 0.93 0.67 2vhqA1 LEU 277 HD23 0.08 -0.01 -0.13 -0.04 0.89 0.79 2vhqA1 GLN 278 H 0.05 0.08 0.11 -0.55 8.47 8.16 2vhqA1 GLN 278 HA -0.00 0.05 0.47 -0.75 4.36 4.13 2vhqA1 GLN 278 HB2 0.05 -0.01 0.10 -0.04 2.15 2.24 2vhqA1 GLN 278 HB3 0.01 0.07 0.01 -0.04 2.02 2.07 2vhqA1 GLN 278 HG2 0.01 0.01 0.03 -0.04 2.40 2.41 2vhqA1 GLN 278 HG3 0.03 -0.02 0.04 -0.04 2.39 2.40 2vhqA1 GLN 278 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 2vhqA1 GLN 278 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.64 2vhqA1 ARG 279 H -0.03 0.13 0.26 -0.55 8.46 8.28 2vhqA1 ARG 279 HA -0.10 0.29 1.10 -0.75 4.34 4.88 2vhqA1 ARG 279 HB2 -0.03 0.03 0.18 -0.04 1.90 2.04 2vhqA1 ARG 279 HB3 -0.05 0.06 -0.00 -0.04 1.80 1.76 2vhqA1 ARG 279 HG2 -0.06 0.02 0.02 -0.04 1.67 1.61 2vhqA1 ARG 279 HG3 -0.03 -0.05 0.10 -0.04 1.67 1.64 2vhqA1 ARG 279 HD2 -0.03 -0.05 -0.05 -0.04 3.22 3.05 2vhqA1 ARG 279 HD3 -0.04 0.07 -0.07 -0.04 3.22 3.13 2vhqA1 LEU 280 H -0.12 0.59 0.37 -0.55 8.37 8.66 2vhqA1 LEU 280 HA -0.01 0.14 0.81 -0.75 4.35 4.53 2vhqA1 LEU 280 HB2 -0.08 0.01 0.09 -0.04 1.64 1.62 2vhqA1 LEU 280 HB3 0.02 0.01 0.06 -0.04 1.64 1.69 2vhqA1 LEU 280 HG -0.11 0.04 -0.12 -0.04 1.64 1.40 2vhqA1 LEU 280 HD13 0.07 0.01 -0.04 -0.04 0.93 0.93 2vhqA1 LEU 280 HD23 0.04 -0.03 -0.33 -0.04 0.89 0.54 2vhqA1 THR 281 H 0.01 0.81 0.44 -0.55 8.28 9.00 2vhqA1 THR 281 HA -0.06 0.41 1.00 -0.75 4.39 4.99 2vhqA1 THR 281 HB -0.02 -0.06 -0.10 -0.04 4.32 4.09 2vhqA1 THR 281 HG23 0.01 0.03 -0.13 -0.04 1.22 1.08 2vhqA1 HIS 282 H -0.23 0.62 0.42 -0.55 8.41 8.68 2vhqA1 HIS 282 HA -0.06 0.05 0.37 -0.75 4.63 4.25 2vhqA1 HIS 282 HB2 -0.30 -0.01 0.23 -0.04 3.26 3.14 2vhqA1 HIS 282 HB3 -0.28 0.08 0.10 -0.04 3.20 3.05 2vhqA1 HIS 282 HD2 -0.22 0.22 -0.23 -0.04 6.97 6.70 2vhqA1 HIS 282 HE1 -0.66 0.03 -0.15 -0.04 7.75 6.93 2vhqA1 THR 283 H 0.12 0.18 0.21 -0.55 8.28 8.24 2vhqA1 THR 283 HA 0.02 0.29 1.12 -0.75 4.39 5.06 2vhqA1 THR 283 HB 0.08 -0.02 0.07 -0.04 4.32 4.41 2vhqA1 THR 283 HG23 0.07 0.01 -0.08 -0.04 1.22 1.18 2vhqA1 LEU 284 H 0.13 0.71 0.41 -0.55 8.37 9.08 2vhqA1 LEU 284 HA 0.18 0.22 0.88 -0.75 4.35 4.87 2vhqA1 LEU 284 HB2 0.17 -0.04 0.06 -0.04 1.64 1.79 2vhqA1 LEU 284 HB3 0.13 -0.00 -0.10 -0.04 1.64 1.63 2vhqA1 LEU 284 HG 0.19 0.02 -0.04 -0.04 1.64 1.77 2vhqA1 LEU 284 HD13 0.35 0.02 -0.22 -0.04 0.93 1.05 2vhqA1 LEU 284 HD23 0.07 -0.01 -0.17 -0.04 0.89 0.73 2vhqA1 GLN 285 H 0.10 0.26 0.18 -0.55 8.47 8.46 2vhqA1 GLN 285 HA 0.06 0.17 0.85 -0.75 4.36 4.68 2vhqA1 GLN 285 HB2 0.15 -0.05 0.04 -0.04 2.15 2.25 2vhqA1 GLN 285 HB3 0.10 0.02 0.05 -0.04 2.02 2.15 2vhqA1 GLN 285 HG2 0.11 0.02 -0.12 -0.04 2.40 2.37 2vhqA1 GLN 285 HG3 0.12 -0.00 -0.05 -0.04 2.39 2.41 2vhqA1 GLN 285 HE21 0.05 -0.02 -0.12 -0.04 6.97 6.83 2vhqA1 GLN 285 HE22 0.08 0.03 -0.21 -0.04 7.69 7.55 2vhqA1 THR 286 H -0.07 0.29 0.23 -0.55 8.28 8.17 2vhqA1 THR 286 HA -0.46 0.25 1.10 -0.75 4.39 4.53 2vhqA1 THR 286 HB -0.15 -0.02 0.00 -0.04 4.32 4.11 2vhqA1 THR 286 HG23 0.01 -0.01 -0.32 -0.04 1.22 0.87 2vhqA1 SER 287 H -0.17 0.57 0.36 -0.55 8.46 8.68 2vhqA1 SER 287 HA 0.01 0.05 0.43 -0.75 4.49 4.23 2vhqA1 SER 287 HB2 0.15 0.04 0.09 -0.04 3.95 4.19 2vhqA1 SER 287 HB3 0.22 0.09 0.04 -0.04 3.93 4.24 2vhqA1 TYR 288 H 0.24 0.12 0.13 -0.55 8.29 8.23 2vhqA1 TYR 288 HA 0.04 0.23 0.79 -0.75 4.56 4.86 2vhqA1 TYR 288 HB2 0.04 -0.05 0.08 -0.04 3.06 3.09 2vhqA1 TYR 288 HB3 0.03 0.11 -0.05 -0.04 2.98 3.03 2vhqA1 TYR 288 HD2 0.05 0.01 -0.17 -0.04 7.15 7.00 2vhqA1 TYR 288 HE2 0.06 0.01 -0.03 -0.04 6.85 6.85 2vhqA1 GLY 289 H 0.13 0.74 0.14 -0.55 8.43 8.90 2vhqA1 GLY 289 HA2 0.06 0.15 0.73 -0.51 4.01 4.44 2vhqA1 GLY 289 HA3 0.05 0.01 0.38 -0.51 4.01 3.94 2vhqA1 GLU 290 H -0.02 0.13 0.12 -0.55 8.60 8.28 2vhqA1 GLU 290 HA -0.11 0.05 0.47 -0.75 4.29 3.94 2vhqA1 GLU 290 HB2 -0.14 0.03 0.12 -0.04 2.09 2.05 2vhqA1 GLU 290 HB3 -0.61 0.04 -0.00 -0.04 1.99 1.38 2vhqA1 GLU 290 HG2 -0.16 -0.00 0.05 -0.04 2.34 2.18 2vhqA1 GLU 290 HG3 -0.10 0.01 0.04 -0.04 2.34 2.26 2vhqA1 HIS 291 H -0.16 0.14 0.17 -0.55 8.41 8.01 2vhqA1 HIS 291 HA 0.01 0.03 0.34 -0.75 4.63 4.26 2vhqA1 HIS 291 HB2 0.02 0.13 -0.09 -0.04 3.26 3.28 2vhqA1 HIS 291 HB3 0.01 0.03 0.15 -0.04 3.20 3.35 2vhqA1 HIS 291 HD2 0.01 0.05 -0.09 -0.04 6.97 6.90 2vhqA1 HIS 291 HE1 0.01 0.02 0.01 -0.04 7.75 7.74 2vhqA1 SER 292 H 0.08 0.14 -0.29 -0.55 8.46 7.84 2vhqA1 SER 292 HA 0.19 0.03 0.16 -0.75 4.49 4.12 2vhqA1 SER 292 HB2 0.08 0.14 -0.33 -0.04 3.95 3.80 2vhqA1 SER 292 HB3 0.14 -0.04 0.11 -0.04 3.93 4.09 2vhqA1 VAL 293 H 0.12 0.45 -0.57 -0.55 8.24 7.69 2vhqA1 VAL 293 HA 0.07 0.04 0.50 -0.75 4.13 3.99 2vhqA1 VAL 293 HB 0.06 -0.08 0.05 -0.04 2.12 2.10 2vhqA1 VAL 293 HG13 0.03 0.01 -0.14 -0.04 0.97 0.83 2vhqA1 VAL 293 HG23 0.07 0.03 -0.02 -0.04 0.95 1.00 2vhqA1 LEU 294 H -0.01 0.16 0.21 -0.55 8.37 8.18 2vhqA1 LEU 294 HA -0.20 0.19 0.74 -0.75 4.35 4.32 2vhqA1 LEU 294 HB2 -0.31 -0.02 -0.07 -0.04 1.64 1.20 2vhqA1 LEU 294 HB3 -0.15 0.06 -0.05 -0.04 1.64 1.46 2vhqA1 LEU 294 HG -0.23 0.10 -0.22 -0.04 1.64 1.24 2vhqA1 LEU 294 HD13 -0.74 -0.02 -0.29 -0.04 0.93 -0.16 2vhqA1 LEU 294 HD23 -0.20 -0.01 -0.27 -0.04 0.89 0.37 2vhqA1 THR 295 H -0.09 0.73 0.35 -0.55 8.28 8.72 2vhqA1 THR 295 HA -0.01 0.17 0.89 -0.75 4.39 4.69 2vhqA1 THR 295 HB 0.10 -0.02 0.05 -0.04 4.32 4.41 2vhqA1 THR 295 HG23 0.17 -0.01 -0.29 -0.04 1.22 1.04 2vhqA1 ILE 296 H 0.02 0.20 0.09 -0.55 8.25 8.01 2vhqA1 ILE 296 HA -0.08 0.16 0.90 -0.75 4.18 4.41 2vhqA1 ILE 296 HB 0.17 -0.01 0.06 -0.04 1.89 2.07 2vhqA1 ILE 296 HG12 -0.11 0.01 -0.13 -0.04 1.49 1.22 2vhqA1 ILE 296 HG13 -0.12 -0.12 -0.20 -0.04 1.21 0.74 2vhqA1 ILE 296 HG23 0.19 0.06 -0.08 -0.04 0.93 1.06 2vhqA1 ILE 296 HD13 -0.23 0.02 -0.23 -0.04 0.88 0.40 2vhqA1 HIS 297 H -0.13 0.64 0.30 -0.55 8.41 8.69 2vhqA1 HIS 297 HA 0.05 0.00 0.47 -0.75 4.63 4.41 2vhqA1 HIS 297 HB2 0.06 0.02 0.02 -0.04 3.26 3.33 2vhqA1 HIS 297 HB3 0.03 -0.10 -0.01 -0.04 3.20 3.09 2vhqA1 HIS 297 HD2 0.04 -0.02 -0.35 -0.04 6.97 6.60 2vhqA1 HIS 297 HE1 0.04 0.03 -0.21 -0.04 7.75 7.57 2vhqA1 THR 298 H 0.07 -0.05 0.13 -0.55 8.28 7.88 2vhqA1 THR 298 HA -0.05 0.33 1.04 -0.75 4.39 4.96 2vhqA1 THR 298 HB -0.08 -0.10 0.16 -0.04 4.32 4.26 2vhqA1 THR 298 HG23 -0.18 -0.00 -0.16 -0.04 1.22 0.83 2vhqA1 SER 299 H -0.03 0.02 0.07 -0.55 8.46 7.98 2vhqA1 SER 299 HA -0.06 0.12 -0.16 -0.75 4.49 3.64 2vhqA1 SER 299 HB2 -0.04 -0.01 0.08 -0.04 3.95 3.94 2vhqA1 SER 299 HB3 -0.03 -0.00 0.09 -0.04 3.93 3.95 2vhqA1 GLN 313 HA 0.10 -0.05 0.26 -0.75 4.36 3.93 2vhqA1 GLN 313 HB2 0.09 -0.05 0.09 -0.04 2.15 2.24 2vhqA1 GLN 313 HB3 0.12 -0.03 -0.05 -0.04 2.02 2.02 2vhqA1 GLN 313 HG2 0.14 0.02 0.07 -0.04 2.40 2.59 2vhqA1 GLN 313 HG3 0.10 0.00 0.08 -0.04 2.39 2.52 2vhqA1 GLN 313 HE21 0.60 0.02 0.02 -0.04 6.97 7.56 2vhqA1 GLN 313 HE22 0.21 0.01 0.04 -0.04 7.69 7.90 2vhqA1 THR 314 H 0.07 0.25 0.20 -0.55 8.28 8.25 2vhqA1 THR 314 HA 0.04 0.13 1.01 -0.75 4.39 4.81 2vhqA1 THR 314 HB 0.04 0.19 0.27 -0.04 4.32 4.79 2vhqA1 THR 314 HG23 0.02 0.01 -0.03 -0.04 1.22 1.18 2vhqA1 VAL 315 H 0.03 0.13 0.15 -0.55 8.24 7.99 2vhqA1 VAL 315 HA 0.01 0.20 0.64 -0.75 4.13 4.22 2vhqA1 VAL 315 HB 0.01 0.03 0.05 -0.04 2.12 2.17 2vhqA1 VAL 315 HG13 0.03 0.01 -0.04 -0.04 0.97 0.93 2vhqA1 VAL 315 HG23 0.01 -0.02 -0.01 -0.04 0.95 0.89 2vhqA1 ILE 316 H -0.01 0.90 0.36 -0.55 8.25 8.95 2vhqA1 ILE 316 HA -0.00 0.10 0.92 -0.75 4.18 4.44 2vhqA1 ILE 316 HB -0.01 0.04 -0.16 -0.04 1.89 1.72 2vhqA1 ILE 316 HG12 -0.01 0.12 -0.16 -0.04 1.49 1.40 2vhqA1 ILE 316 HG13 -0.00 -0.08 0.05 -0.04 1.21 1.13 2vhqA1 ILE 316 HG23 -0.02 0.02 -0.21 -0.04 0.93 0.68 2vhqA1 ILE 316 HD13 -0.01 0.00 -0.17 -0.04 0.88 0.67 2vhqA1 LYS 317 H -0.00 0.09 0.14 -0.55 8.42 8.10 2vhqA1 LYS 317 HA -0.00 0.12 0.62 -0.75 4.32 4.31 2vhqA1 LYS 317 HB2 -0.00 -0.05 0.15 -0.04 1.87 1.93 2vhqA1 LYS 317 HB3 0.00 0.01 0.19 -0.04 1.79 1.94 2vhqA1 LYS 317 HG2 0.00 -0.01 -0.05 -0.04 1.46 1.36 2vhqA1 LYS 317 HG3 0.00 0.01 0.05 -0.04 1.46 1.48 2vhqA1 LYS 317 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 2vhqA1 LYS 317 HD3 0.00 0.01 0.01 -0.04 1.68 1.67 2vhqA1 LYS 317 HE2 0.00 0.00 -0.01 -0.04 2.99 2.95 2vhqA1 LYS 317 HE3 0.00 0.03 -0.04 -0.04 2.99 2.94 2vhqA1 ASN 318 H -0.00 0.14 0.19 -0.55 8.53 8.31 2vhqA1 ASN 318 HA -0.00 0.10 0.64 -0.75 4.76 4.74 2vhqA1 ASN 318 HB2 -0.00 0.02 0.09 -0.04 2.88 2.95 2vhqA1 ASN 318 HB3 -0.00 -0.04 0.16 -0.04 2.79 2.87 2vhqA1 ASN 318 HD21 -0.01 0.11 0.02 -0.04 7.03 7.11 2vhqA1 ASN 318 HD22 -0.01 -0.03 0.03 -0.04 7.74 7.69 2vhqA1 ASP 319 H -0.00 0.20 0.11 -0.55 8.40 8.15 2vhqA1 ASP 319 HA -0.00 0.07 0.39 -0.75 4.63 4.33 2vhqA1 ASP 319 HB2 -0.00 0.21 0.29 -0.04 2.71 3.17 2vhqA1 ASP 319 HB3 -0.00 0.03 0.02 -0.04 2.70 2.71 2vhqA1 GLU 320 H -0.00 0.64 -0.30 -0.55 8.60 8.40 2vhqA1 GLU 320 HA -0.00 0.08 0.59 -0.75 4.29 4.19 2vhqA1 GLU 320 HB2 -0.00 0.19 0.05 -0.04 2.09 2.29 2vhqA1 GLU 320 HB3 -0.00 0.02 0.01 -0.04 1.99 1.97 2vhqA1 GLU 320 HG2 -0.00 0.00 0.05 -0.04 2.34 2.35 2vhqA1 GLU 320 HG3 -0.00 0.01 0.06 -0.04 2.34 2.37 2vhqA1 LEU 321 H -0.00 0.24 -0.22 -0.55 8.37 7.84 2vhqA1 LEU 321 HA -0.01 0.15 0.48 -0.75 4.35 4.22 2vhqA1 LEU 321 HB2 -0.01 0.18 0.00 -0.04 1.64 1.77 2vhqA1 LEU 321 HB3 -0.01 -0.20 0.07 -0.04 1.64 1.47 2vhqA1 LEU 321 HG -0.01 -0.00 -0.02 -0.04 1.64 1.57 2vhqA1 LEU 321 HD13 -0.02 0.03 -0.07 -0.04 0.93 0.83 2vhqA1 LEU 321 HD23 -0.00 0.01 -0.17 -0.04 0.89 0.68 2vhqA1 GLU 322 H -0.00 -0.12 -0.30 -0.55 8.60 7.63 2vhqA1 GLU 322 HA -0.00 0.16 0.49 -0.75 4.29 4.18 2vhqA1 GLU 322 HB2 -0.00 -0.06 0.11 -0.04 2.09 2.10 2vhqA1 GLU 322 HB3 0.00 0.09 -0.02 -0.04 1.99 2.02 2vhqA1 GLU 322 HG2 -0.00 -0.17 0.04 -0.04 2.34 2.18 2vhqA1 GLU 322 HG3 0.00 0.01 0.04 -0.04 2.34 2.35 2vhqA1 SER 323 H -0.00 0.52 -0.28 -0.55 8.46 8.15 2vhqA1 SER 323 HA -0.00 0.01 0.39 -0.75 4.49 4.13 2vhqA1 SER 323 HB2 -0.00 -0.01 0.11 -0.04 3.95 4.00 2vhqA1 SER 323 HB3 -0.00 0.10 0.16 -0.04 3.93 4.14 2vhqA1 VAL 324 H -0.01 0.40 -0.30 -0.55 8.24 7.79 2vhqA1 VAL 324 HA -0.01 -0.01 0.40 -0.75 4.13 3.75 2vhqA1 VAL 324 HB -0.01 0.08 0.15 -0.04 2.12 2.30 2vhqA1 VAL 324 HG13 0.00 -0.01 -0.20 -0.04 0.97 0.72 2vhqA1 VAL 324 HG23 -0.01 -0.01 0.00 -0.04 0.95 0.89 2vhqA1 LEU 325 H -0.00 0.35 -0.37 -0.55 8.37 7.80 2vhqA1 LEU 325 HA 0.00 0.03 0.48 -0.75 4.35 4.10 2vhqA1 LEU 325 HB2 0.00 -0.03 0.21 -0.04 1.64 1.77 2vhqA1 LEU 325 HB3 0.00 -0.08 0.17 -0.04 1.64 1.69 2vhqA1 LEU 325 HG 0.00 -0.00 -0.08 -0.04 1.64 1.51 2vhqA1 LEU 325 HD13 -0.00 0.02 -0.11 -0.04 0.93 0.80 2vhqA1 LEU 325 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.79 2vhqA1 ARG 326 H -0.00 0.66 -0.31 -0.55 8.46 8.25 2vhqA1 ARG 326 HA -0.00 0.09 0.30 -0.75 4.34 3.98 2vhqA1 ARG 326 HB2 -0.01 0.21 -0.04 -0.04 1.90 2.02 2vhqA1 ARG 326 HB3 -0.00 -0.11 0.05 -0.04 1.80 1.69 2vhqA1 ARG 326 HG2 -0.00 0.07 0.12 -0.04 1.67 1.82 2vhqA1 ARG 326 HG3 -0.00 0.23 -0.22 -0.04 1.67 1.63 2vhqA1 ARG 326 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.12 2vhqA1 ARG 326 HD3 -0.00 -0.07 0.00 -0.04 3.22 3.11