============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 15 1.040 20.349 -6.914 11.425 -99.200 -91.000 TRP6 15 1.020 21.334 -8.064 9.616 -99.200 -91.000 TYR 28 0.840 25.032 -9.727 11.457 -99.200 -91.000 HIS 32 0.900 27.009 -5.321 11.973 -99.200 -91.000 TRP 35 1.040 30.966 -2.376 5.742 -99.200 -91.000 TRP6 35 1.020 31.025 -4.371 4.484 -99.200 -91.000 PHE 43 1.000 32.189 -5.355 -4.927 -99.200 -91.000 TYR 78 0.840 28.490 -16.427 0.339 -99.200 -91.000 TYR 85 0.840 18.649 -16.309 0.679 -99.200 -91.000 HIS 88 0.900 15.315 -9.827 3.596 -99.200 -91.000 TYR 131 0.840 43.906 -22.346 14.112 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h3vA20 GLY 2 HA2 -0.01 -0.03 0.14 -0.51 4.01 3.61 2h3vA20 GLY 2 HA3 -0.01 -0.00 0.18 -0.51 4.01 3.67 2h3vA20 ALA 3 H -0.01 0.15 0.06 -0.55 8.40 8.05 2h3vA20 ALA 3 HA -0.01 0.01 0.33 -0.75 4.34 3.92 2h3vA20 ALA 3 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 2h3vA20 ARG 4 H -0.02 0.17 -0.03 -0.55 8.46 8.04 2h3vA20 ARG 4 HA -0.02 0.05 0.89 -0.75 4.34 4.52 2h3vA20 ARG 4 HB2 -0.03 0.05 -0.08 -0.04 1.90 1.80 2h3vA20 ARG 4 HB3 -0.03 0.04 -0.19 -0.04 1.80 1.57 2h3vA20 ARG 4 HG2 -0.03 -0.13 -0.12 -0.04 1.67 1.35 2h3vA20 ARG 4 HG3 -0.02 0.09 -0.16 -0.04 1.67 1.53 2h3vA20 ARG 4 HD2 -0.05 0.05 -0.07 -0.04 3.22 3.10 2h3vA20 ARG 4 HD3 -0.06 0.00 -0.05 -0.04 3.22 3.07 2h3vA20 ALA 5 H -0.02 0.09 0.00 -0.55 8.40 7.93 2h3vA20 ALA 5 HA -0.02 0.09 0.36 -0.75 4.34 4.02 2h3vA20 ALA 5 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 2h3vA20 SER 6 H -0.04 0.02 -0.34 -0.55 8.46 7.56 2h3vA20 SER 6 HA -0.04 0.16 0.28 -0.75 4.49 4.14 2h3vA20 SER 6 HB2 -0.04 -0.12 -0.29 -0.04 3.95 3.46 2h3vA20 SER 6 HB3 -0.04 -0.01 -0.04 -0.04 3.93 3.81 2h3vA20 VAL 7 H -0.06 0.07 0.02 -0.55 8.24 7.72 2h3vA20 VAL 7 HA -0.05 0.21 0.67 -0.75 4.13 4.21 2h3vA20 VAL 7 HB -0.15 -0.10 0.08 -0.04 2.12 1.90 2h3vA20 VAL 7 HG13 -0.07 0.03 -0.24 -0.04 0.97 0.65 2h3vA20 VAL 7 HG23 -0.06 0.01 -0.10 -0.04 0.95 0.76 2h3vA20 LEU 8 H -0.11 0.05 0.06 -0.55 8.37 7.83 2h3vA20 LEU 8 HA 0.03 0.24 0.90 -0.75 4.35 4.77 2h3vA20 LEU 8 HB2 -0.20 -0.06 0.01 -0.04 1.64 1.35 2h3vA20 LEU 8 HB3 -0.06 -0.01 -0.30 -0.04 1.64 1.23 2h3vA20 LEU 8 HG -0.38 -0.08 -0.28 -0.04 1.64 0.86 2h3vA20 LEU 8 HD13 -0.81 0.01 -0.13 -0.04 0.93 -0.04 2h3vA20 LEU 8 HD23 -0.07 0.04 -0.07 -0.04 0.89 0.75 2h3vA20 SER 9 H 0.01 0.22 0.07 -0.55 8.46 8.21 2h3vA20 SER 9 HA -0.01 0.02 0.50 -0.75 4.49 4.24 2h3vA20 SER 9 HB2 -0.00 0.12 0.27 -0.04 3.95 4.29 2h3vA20 SER 9 HB3 -0.01 0.14 0.12 -0.04 3.93 4.13 2h3vA20 GLY 10 H 0.00 0.29 0.21 -0.55 8.43 8.39 2h3vA20 GLY 10 HA2 0.01 0.10 0.42 -0.51 4.01 4.04 2h3vA20 GLY 10 HA3 0.01 0.12 0.38 -0.51 4.01 4.02 2h3vA20 GLY 11 H 0.01 0.13 -0.06 -0.55 8.43 7.97 2h3vA20 GLY 11 HA2 0.03 0.12 0.45 -0.51 4.01 4.10 2h3vA20 GLY 11 HA3 0.02 0.12 0.28 -0.51 4.01 3.92 2h3vA20 GLU 12 H 0.03 0.01 -0.26 -0.55 8.60 7.84 2h3vA20 GLU 12 HA 0.06 0.14 0.35 -0.75 4.29 4.08 2h3vA20 GLU 12 HB2 0.03 -0.12 -0.01 -0.04 2.09 1.94 2h3vA20 GLU 12 HB3 0.05 0.10 0.03 -0.04 1.99 2.13 2h3vA20 GLU 12 HG2 0.05 0.16 -0.02 -0.04 2.34 2.50 2h3vA20 GLU 12 HG3 0.03 -0.15 0.05 -0.04 2.34 2.23 2h3vA20 LEU 13 H 0.04 0.42 -0.59 -0.55 8.37 7.70 2h3vA20 LEU 13 HA 0.11 -0.02 0.37 -0.75 4.35 4.06 2h3vA20 LEU 13 HB2 0.02 0.20 0.00 -0.04 1.64 1.82 2h3vA20 LEU 13 HB3 0.05 0.11 0.11 -0.04 1.64 1.88 2h3vA20 LEU 13 HG 0.10 -0.02 -0.12 -0.04 1.64 1.57 2h3vA20 LEU 13 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.89 2h3vA20 LEU 13 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.85 2h3vA20 ASP 14 H 0.07 0.42 -0.07 -0.55 8.40 8.27 2h3vA20 ASP 14 HA 0.07 0.02 0.36 -0.75 4.63 4.32 2h3vA20 ASP 14 HB2 0.04 0.04 0.17 -0.04 2.71 2.92 2h3vA20 ASP 14 HB3 0.04 0.07 0.13 -0.04 2.70 2.90 2h3vA20 LYS 15 H 0.08 0.38 -0.21 -0.55 8.42 8.12 2h3vA20 LYS 15 HA 0.04 0.05 0.41 -0.75 4.32 4.06 2h3vA20 LYS 15 HB2 0.07 0.04 0.09 -0.04 1.87 2.04 2h3vA20 LYS 15 HB3 0.05 0.03 -0.05 -0.04 1.79 1.78 2h3vA20 LYS 15 HG2 0.03 -0.05 0.02 -0.04 1.46 1.42 2h3vA20 LYS 15 HG3 0.03 0.01 -0.00 -0.04 1.46 1.45 2h3vA20 LYS 15 HD2 0.01 0.03 0.00 -0.04 1.69 1.69 2h3vA20 LYS 15 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 2h3vA20 LYS 15 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.90 2h3vA20 LYS 15 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2h3vA20 TRP 16 H 0.25 0.45 -0.27 -0.55 7.97 7.85 2h3vA20 TRP 16 HA -0.06 0.00 0.33 -0.75 4.62 4.13 2h3vA20 TRP 16 HB2 -0.04 0.07 0.08 -0.04 3.23 3.30 2h3vA20 TRP 16 HB3 0.01 0.06 0.19 -0.04 3.23 3.44 2h3vA20 TRP 16 HD1 0.06 0.03 -0.33 -0.04 7.22 6.94 2h3vA20 TRP 16 HE1 0.17 -0.09 -0.52 -0.04 10.20 9.72 2h3vA20 TRP 16 HE3 -0.20 0.11 -0.16 -0.04 7.59 7.30 2h3vA20 TRP 16 HZ2 0.27 -0.11 -0.14 -0.04 7.44 7.42 2h3vA20 TRP 16 HZ3 -0.31 -0.01 -0.31 -0.04 7.13 6.46 2h3vA20 TRP 16 HH2 -0.16 0.01 -0.10 -0.04 7.19 6.91 2h3vA20 GLU 17 H 0.27 0.66 -0.06 -0.55 8.60 8.93 2h3vA20 GLU 17 HA 0.07 0.25 0.38 -0.75 4.29 4.23 2h3vA20 GLU 17 HB2 0.11 0.12 0.10 -0.04 2.09 2.37 2h3vA20 GLU 17 HB3 0.07 -0.05 0.05 -0.04 1.99 2.02 2h3vA20 GLU 17 HG2 0.20 -0.03 0.08 -0.04 2.34 2.55 2h3vA20 GLU 17 HG3 0.24 0.04 0.03 -0.04 2.34 2.61 2h3vA20 LYS 18 H 0.03 0.19 -0.74 -0.55 8.42 7.35 2h3vA20 LYS 18 HA -0.00 -0.02 0.56 -0.75 4.32 4.10 2h3vA20 LYS 18 HB2 0.02 0.13 0.17 -0.04 1.87 2.15 2h3vA20 LYS 18 HB3 -0.01 0.05 0.11 -0.04 1.79 1.91 2h3vA20 LYS 18 HG2 -0.00 -0.04 0.01 -0.04 1.46 1.38 2h3vA20 LYS 18 HG3 -0.00 -0.03 0.08 -0.04 1.46 1.46 2h3vA20 LYS 18 HD2 0.02 0.06 -0.02 -0.04 1.69 1.71 2h3vA20 LYS 18 HD3 0.01 -0.06 -0.00 -0.04 1.68 1.58 2h3vA20 LYS 18 HE2 0.01 -0.05 0.00 -0.04 2.99 2.90 2h3vA20 LYS 18 HE3 0.00 0.05 0.01 -0.04 2.99 3.01 2h3vA20 ILE 19 H -0.07 0.60 0.11 -0.55 8.25 8.34 2h3vA20 ILE 19 HA -0.05 0.20 0.41 -0.75 4.18 3.99 2h3vA20 ILE 19 HB -0.37 0.04 0.04 -0.04 1.89 1.55 2h3vA20 ILE 19 HG12 -0.09 -0.06 -0.26 -0.04 1.49 1.04 2h3vA20 ILE 19 HG13 -0.06 0.10 0.05 -0.04 1.21 1.26 2h3vA20 ILE 19 HG23 -0.12 -0.05 -0.36 -0.04 0.93 0.36 2h3vA20 ILE 19 HD13 -0.09 -0.06 -0.29 -0.04 0.88 0.40 2h3vA20 ARG 20 H -0.03 0.42 0.40 -0.55 8.46 8.70 2h3vA20 ARG 20 HA -0.13 0.15 0.89 -0.75 4.34 4.50 2h3vA20 ARG 20 HB2 -0.06 0.01 0.17 -0.04 1.90 1.99 2h3vA20 ARG 20 HB3 -0.10 -0.16 0.01 -0.04 1.80 1.51 2h3vA20 ARG 20 HG2 -0.07 -0.10 -0.17 -0.04 1.67 1.29 2h3vA20 ARG 20 HG3 -0.05 0.26 -0.02 -0.04 1.67 1.81 2h3vA20 ARG 20 HD2 -0.04 0.00 0.04 -0.04 3.22 3.19 2h3vA20 ARG 20 HD3 -0.05 0.04 0.04 -0.04 3.22 3.20 2h3vA20 LEU 21 H -0.39 0.59 0.19 -0.55 8.37 8.21 2h3vA20 LEU 21 HA -0.52 0.04 0.35 -0.75 4.35 3.47 2h3vA20 LEU 21 HB2 -0.34 -0.04 0.09 -0.04 1.64 1.30 2h3vA20 LEU 21 HB3 -0.46 -0.03 0.09 -0.04 1.64 1.19 2h3vA20 LEU 21 HG -0.73 0.30 0.04 -0.04 1.64 1.21 2h3vA20 LEU 21 HD13 -0.39 -0.03 0.02 -0.04 0.93 0.49 2h3vA20 LEU 21 HD23 -1.80 -0.03 -0.01 -0.04 0.89 -0.99 2h3vA20 ARG 22 H -0.15 0.19 -0.32 -0.55 8.46 7.62 2h3vA20 ARG 22 HA -0.07 0.10 0.78 -0.75 4.34 4.40 2h3vA20 ARG 22 HB2 -0.11 -0.03 -0.10 -0.04 1.90 1.62 2h3vA20 ARG 22 HB3 -0.07 -0.12 -0.07 -0.04 1.80 1.51 2h3vA20 ARG 22 HG2 -0.07 0.04 0.15 -0.04 1.67 1.75 2h3vA20 ARG 22 HG3 -0.10 0.04 -0.13 -0.04 1.67 1.44 2h3vA20 ARG 22 HD2 -0.07 0.00 -0.06 -0.04 3.22 3.05 2h3vA20 ARG 22 HD3 -0.05 -0.04 0.02 -0.04 3.22 3.11 2h3vA20 PRO 23 HA -0.03 0.12 0.48 -0.51 4.44 4.50 2h3vA20 PRO 23 HB2 -0.02 0.14 0.00 -0.04 2.28 2.36 2h3vA20 PRO 23 HB3 -0.02 -0.07 0.13 -0.04 2.02 2.02 2h3vA20 PRO 23 HG2 -0.03 0.08 0.11 -0.04 2.03 2.15 2h3vA20 PRO 23 HG3 -0.02 0.06 0.10 -0.04 2.03 2.13 2h3vA20 PRO 23 HD2 -0.04 0.18 0.24 -0.04 3.68 4.01 2h3vA20 PRO 23 HD3 -0.03 -0.02 0.24 -0.04 3.65 3.80 2h3vA20 GLY 24 H -0.04 0.07 -0.12 -0.55 8.43 7.80 2h3vA20 GLY 24 HA2 -0.03 0.29 0.85 -0.51 4.01 4.61 2h3vA20 GLY 24 HA3 -0.03 0.01 0.33 -0.51 4.01 3.80 2h3vA20 GLY 25 H -0.05 0.23 -0.52 -0.55 8.43 7.54 2h3vA20 GLY 25 HA2 -0.05 0.24 0.87 -0.51 4.01 4.56 2h3vA20 GLY 25 HA3 -0.08 -0.07 0.25 -0.51 4.01 3.60 2h3vA20 LYS 26 H -0.06 0.14 0.10 -0.55 8.42 8.05 2h3vA20 LYS 26 HA -0.05 0.28 0.86 -0.75 4.32 4.67 2h3vA20 LYS 26 HB2 -0.03 -0.00 -0.03 -0.04 1.87 1.76 2h3vA20 LYS 26 HB3 -0.04 -0.00 0.12 -0.04 1.79 1.83 2h3vA20 LYS 26 HG2 -0.03 -0.01 0.13 -0.04 1.46 1.51 2h3vA20 LYS 26 HG3 -0.03 0.07 0.10 -0.04 1.46 1.56 2h3vA20 LYS 26 HD2 -0.02 0.03 -0.01 -0.04 1.69 1.65 2h3vA20 LYS 26 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 2h3vA20 LYS 26 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.94 2h3vA20 LYS 26 HE3 -0.02 -0.02 0.03 -0.04 2.99 2.94 2h3vA20 LYS 27 H -0.09 0.03 -0.17 -0.55 8.42 7.64 2h3vA20 LYS 27 HA -0.06 0.22 1.01 -0.75 4.32 4.73 2h3vA20 LYS 27 HB2 -0.09 -0.06 0.01 -0.04 1.87 1.69 2h3vA20 LYS 27 HB3 -0.16 -0.08 0.21 -0.04 1.79 1.73 2h3vA20 LYS 27 HG2 -0.06 0.11 -0.02 -0.04 1.46 1.45 2h3vA20 LYS 27 HG3 -0.04 0.05 0.07 -0.04 1.46 1.49 2h3vA20 LYS 27 HD2 -0.04 0.02 0.00 -0.04 1.69 1.62 2h3vA20 LYS 27 HD3 -0.09 -0.05 0.01 -0.04 1.68 1.51 2h3vA20 LYS 27 HE2 -0.05 -0.03 -0.00 -0.04 2.99 2.87 2h3vA20 LYS 27 HE3 0.03 0.02 -0.01 -0.04 2.99 3.00 2h3vA20 GLN 28 H -0.05 0.16 0.04 -0.55 8.47 8.06 2h3vA20 GLN 28 HA -0.11 0.04 0.44 -0.75 4.36 3.98 2h3vA20 GLN 28 HB2 -0.02 -0.09 0.06 -0.04 2.15 2.06 2h3vA20 GLN 28 HB3 -0.04 0.46 0.18 -0.04 2.02 2.58 2h3vA20 GLN 28 HG2 -0.02 0.11 0.08 -0.04 2.40 2.53 2h3vA20 GLN 28 HG3 -0.04 -0.13 -0.02 -0.04 2.39 2.15 2h3vA20 GLN 28 HE21 -0.03 -0.03 -0.07 -0.04 6.97 6.79 2h3vA20 GLN 28 HE22 -0.02 -0.02 0.05 -0.04 7.69 7.67 2h3vA20 TYR 29 H -0.07 0.73 0.20 -0.55 8.29 8.60 2h3vA20 TYR 29 HA 0.06 -0.05 0.61 -0.75 4.56 4.44 2h3vA20 TYR 29 HB2 -0.76 0.54 0.11 -0.04 3.06 2.91 2h3vA20 TYR 29 HB3 -1.61 -0.15 -0.18 -0.04 2.98 1.01 2h3vA20 TYR 29 HD2 -0.23 0.03 -0.36 -0.04 7.15 6.54 2h3vA20 TYR 29 HE2 -0.21 -0.01 -0.22 -0.04 6.85 6.37 2h3vA20 LYS 30 H 0.48 0.13 0.19 -0.55 8.42 8.66 2h3vA20 LYS 30 HA 0.29 0.26 0.69 -0.75 4.32 4.80 2h3vA20 LYS 30 HB2 -0.19 0.05 -0.04 -0.04 1.87 1.64 2h3vA20 LYS 30 HB3 -0.02 -0.21 0.08 -0.04 1.79 1.59 2h3vA20 LYS 30 HG2 0.08 0.16 0.11 -0.04 1.46 1.77 2h3vA20 LYS 30 HG3 0.01 0.11 -0.23 -0.04 1.46 1.31 2h3vA20 LYS 30 HD2 -0.01 -0.07 0.00 -0.04 1.69 1.58 2h3vA20 LYS 30 HD3 0.04 -0.04 0.05 -0.04 1.68 1.69 2h3vA20 LYS 30 HE2 0.01 0.05 -0.03 -0.04 2.99 2.97 2h3vA20 LYS 30 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 2h3vA20 LEU 31 H 0.16 0.29 0.14 -0.55 8.37 8.42 2h3vA20 LEU 31 HA 0.11 0.08 0.38 -0.75 4.35 4.16 2h3vA20 LEU 31 HB2 0.05 0.03 0.11 -0.04 1.64 1.79 2h3vA20 LEU 31 HB3 0.03 0.02 0.03 -0.04 1.64 1.68 2h3vA20 LEU 31 HG 0.06 0.01 0.07 -0.04 1.64 1.74 2h3vA20 LEU 31 HD13 0.04 0.03 0.03 -0.04 0.93 0.98 2h3vA20 LEU 31 HD23 -0.03 0.01 0.02 -0.04 0.89 0.84 2h3vA20 LYS 32 H -0.01 0.10 -0.41 -0.55 8.42 7.55 2h3vA20 LYS 32 HA 0.07 0.07 0.34 -0.75 4.32 4.05 2h3vA20 LYS 32 HB2 -0.23 -0.01 0.03 -0.04 1.87 1.61 2h3vA20 LYS 32 HB3 -0.06 0.07 -0.06 -0.04 1.79 1.70 2h3vA20 LYS 32 HG2 0.03 0.01 0.04 -0.04 1.46 1.50 2h3vA20 LYS 32 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.41 2h3vA20 LYS 32 HD2 -0.03 0.02 -0.01 -0.04 1.69 1.62 2h3vA20 LYS 32 HD3 0.03 0.02 -0.00 -0.04 1.68 1.68 2h3vA20 LYS 32 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2h3vA20 LYS 32 HE3 0.00 0.04 -0.01 -0.04 2.99 2.98 2h3vA20 HIS 33 H -0.09 0.42 -0.26 -0.55 8.41 7.93 2h3vA20 HIS 33 HA 0.23 0.09 0.53 -0.75 4.63 4.73 2h3vA20 HIS 33 HB2 0.74 0.09 0.07 -0.04 3.26 4.12 2h3vA20 HIS 33 HB3 0.35 0.02 0.06 -0.04 3.20 3.58 2h3vA20 HIS 33 HD2 -0.12 0.01 -0.07 -0.04 6.97 6.74 2h3vA20 HIS 33 HE1 -0.23 0.44 0.15 -0.04 7.75 8.07 2h3vA20 ILE 34 H 0.35 0.24 -0.12 -0.55 8.25 8.17 2h3vA20 ILE 34 HA 0.15 0.10 0.41 -0.75 4.18 4.09 2h3vA20 ILE 34 HB -0.05 0.05 0.11 -0.04 1.89 1.97 2h3vA20 ILE 34 HG12 -1.08 0.06 -0.07 -0.04 1.49 0.36 2h3vA20 ILE 34 HG13 0.07 0.02 -0.03 -0.04 1.21 1.24 2h3vA20 ILE 34 HG23 -0.18 -0.01 -0.04 -0.04 0.93 0.66 2h3vA20 ILE 34 HD13 -0.92 -0.01 -0.08 -0.04 0.88 -0.17 2h3vA20 VAL 35 H 0.16 0.55 -0.12 -0.55 8.24 8.28 2h3vA20 VAL 35 HA 0.07 0.08 0.58 -0.75 4.13 4.10 2h3vA20 VAL 35 HB 0.11 0.08 0.07 -0.04 2.12 2.34 2h3vA20 VAL 35 HG13 0.04 -0.00 -0.08 -0.04 0.97 0.90 2h3vA20 VAL 35 HG23 0.04 -0.01 -0.04 -0.04 0.95 0.89 2h3vA20 TRP 36 H 0.37 0.43 -0.14 -0.55 7.97 8.08 2h3vA20 TRP 36 HA 0.06 0.02 0.38 -0.75 4.62 4.34 2h3vA20 TRP 36 HB2 0.11 0.09 0.17 -0.04 3.23 3.56 2h3vA20 TRP 36 HB3 0.17 0.06 0.19 -0.04 3.23 3.61 2h3vA20 TRP 36 HD1 0.07 -0.00 0.02 -0.04 7.22 7.26 2h3vA20 TRP 36 HE1 0.05 -0.01 -0.02 -0.04 10.20 10.19 2h3vA20 TRP 36 HE3 0.14 0.09 -0.37 -0.04 7.59 7.41 2h3vA20 TRP 36 HZ2 0.07 -0.03 -0.03 -0.04 7.44 7.41 2h3vA20 TRP 36 HZ3 0.13 0.00 -0.20 -0.04 7.13 7.02 2h3vA20 TRP 36 HH2 0.10 0.09 0.02 -0.04 7.19 7.37 2h3vA20 ALA 37 H 0.44 0.31 -0.53 -0.55 8.40 8.07 2h3vA20 ALA 37 HA 0.01 0.09 0.54 -0.75 4.34 4.23 2h3vA20 ALA 37 HB3 0.36 0.04 0.03 -0.04 1.41 1.81 2h3vA20 SER 38 H 0.08 0.25 -0.26 -0.55 8.46 7.99 2h3vA20 SER 38 HA 0.01 0.03 0.50 -0.75 4.49 4.28 2h3vA20 SER 38 HB2 0.03 0.09 0.29 -0.04 3.95 4.32 2h3vA20 SER 38 HB3 -0.00 -0.02 0.02 -0.04 3.93 3.88 2h3vA20 ARG 39 H -0.09 0.51 -0.17 -0.55 8.46 8.16 2h3vA20 ARG 39 HA -0.10 0.07 0.49 -0.75 4.34 4.04 2h3vA20 ARG 39 HB2 -0.11 0.09 0.10 -0.04 1.90 1.93 2h3vA20 ARG 39 HB3 -0.22 0.05 -0.06 -0.04 1.80 1.52 2h3vA20 ARG 39 HG2 -0.08 -0.00 -0.00 -0.04 1.67 1.55 2h3vA20 ARG 39 HG3 -0.10 -0.00 0.05 -0.04 1.67 1.58 2h3vA20 ARG 39 HD2 -0.05 -0.04 -0.06 -0.04 3.22 3.03 2h3vA20 ARG 39 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 2h3vA20 GLU 40 H -0.31 0.21 -0.39 -0.55 8.60 7.57 2h3vA20 GLU 40 HA -0.34 0.10 0.57 -0.75 4.29 3.86 2h3vA20 GLU 40 HB2 -0.90 0.18 0.17 -0.04 2.09 1.50 2h3vA20 GLU 40 HB3 -0.28 0.05 0.01 -0.04 1.99 1.72 2h3vA20 GLU 40 HG2 -0.07 -0.01 -0.00 -0.04 2.34 2.22 2h3vA20 GLU 40 HG3 -0.35 -0.01 0.08 -0.04 2.34 2.02 2h3vA20 LEU 41 H -0.08 0.34 -0.27 -0.55 8.37 7.82 2h3vA20 LEU 41 HA 0.19 0.03 0.46 -0.75 4.35 4.27 2h3vA20 LEU 41 HB2 0.02 0.03 0.21 -0.04 1.64 1.85 2h3vA20 LEU 41 HB3 0.05 0.23 -0.16 -0.04 1.64 1.72 2h3vA20 LEU 41 HG 0.10 0.07 0.00 -0.04 1.64 1.77 2h3vA20 LEU 41 HD13 0.07 -0.05 -0.11 -0.04 0.93 0.79 2h3vA20 LEU 41 HD23 0.11 -0.02 -0.04 -0.04 0.89 0.90 2h3vA20 GLU 42 H -0.05 0.37 -0.10 -0.55 8.60 8.27 2h3vA20 GLU 42 HA -0.02 0.05 0.15 -0.75 4.29 3.72 2h3vA20 GLU 42 HB2 -0.06 0.13 0.14 -0.04 2.09 2.27 2h3vA20 GLU 42 HB3 -0.06 0.01 -0.09 -0.04 1.99 1.81 2h3vA20 GLU 42 HG2 -0.02 -0.05 -0.01 -0.04 2.34 2.22 2h3vA20 GLU 42 HG3 -0.03 -0.02 0.06 -0.04 2.34 2.31 2h3vA20 ARG 43 H -0.18 0.16 -0.88 -0.55 8.46 7.01 2h3vA20 ARG 43 HA -0.17 0.05 0.45 -0.75 4.34 3.92 2h3vA20 ARG 43 HB2 -0.40 0.11 0.09 -0.04 1.90 1.66 2h3vA20 ARG 43 HB3 -0.63 -0.01 -0.04 -0.04 1.80 1.08 2h3vA20 ARG 43 HG2 -0.18 -0.02 0.02 -0.04 1.67 1.45 2h3vA20 ARG 43 HG3 -0.24 -0.00 0.04 -0.04 1.67 1.42 2h3vA20 ARG 43 HD2 -0.24 0.01 0.07 -0.04 3.22 3.02 2h3vA20 ARG 43 HD3 -0.14 -0.02 0.03 -0.04 3.22 3.05 2h3vA20 PHE 44 H -0.08 0.47 -0.29 -0.55 8.34 7.88 2h3vA20 PHE 44 HA -0.02 0.14 0.70 -0.75 4.62 4.68 2h3vA20 PHE 44 HB2 -0.01 0.08 0.17 -0.04 3.15 3.35 2h3vA20 PHE 44 HB3 -0.00 -0.04 0.18 -0.04 3.06 3.16 2h3vA20 PHE 44 HD2 -0.02 0.02 -0.00 -0.04 7.28 7.24 2h3vA20 PHE 44 HE2 -0.01 -0.04 -0.06 -0.04 7.38 7.22 2h3vA20 PHE 44 HZ 0.00 -0.12 -0.06 -0.04 7.32 7.10 2h3vA20 ALA 45 H 0.01 0.29 -0.78 -0.55 8.40 7.38 2h3vA20 ALA 45 HA 0.02 0.03 0.23 -0.75 4.34 3.86 2h3vA20 ALA 45 HB3 0.04 -0.01 -0.05 -0.04 1.41 1.34 2h3vA20 VAL 46 H 0.07 0.34 -0.47 -0.55 8.24 7.63 2h3vA20 VAL 46 HA 0.04 0.11 0.88 -0.75 4.13 4.40 2h3vA20 VAL 46 HB 0.10 0.02 -0.02 -0.04 2.12 2.18 2h3vA20 VAL 46 HG13 0.04 -0.03 -0.14 -0.04 0.97 0.80 2h3vA20 VAL 46 HG23 0.07 0.06 -0.21 -0.04 0.95 0.82 2h3vA20 ASN 47 H 0.02 0.17 0.03 -0.55 8.53 8.21 2h3vA20 ASN 47 HA 0.00 0.15 0.38 -0.75 4.76 4.54 2h3vA20 ASN 47 HB2 0.01 0.02 0.11 -0.04 2.88 2.97 2h3vA20 ASN 47 HB3 0.00 -0.16 0.03 -0.04 2.79 2.62 2h3vA20 ASN 47 HD21 0.01 0.00 0.03 -0.04 7.03 7.03 2h3vA20 ASN 47 HD22 0.00 0.05 -0.02 -0.04 7.74 7.73 2h3vA20 PRO 48 HA 0.02 0.13 0.45 -0.51 4.44 4.53 2h3vA20 PRO 48 HB2 -0.00 0.01 0.05 -0.04 2.28 2.30 2h3vA20 PRO 48 HB3 -0.00 0.10 0.23 -0.04 2.02 2.30 2h3vA20 PRO 48 HG2 -0.01 0.02 0.03 -0.04 2.03 2.03 2h3vA20 PRO 48 HG3 -0.01 0.10 0.07 -0.04 2.03 2.15 2h3vA20 PRO 48 HD2 -0.01 0.07 0.23 -0.04 3.68 3.93 2h3vA20 PRO 48 HD3 -0.01 0.24 0.24 -0.04 3.65 4.07 2h3vA20 GLY 49 H 0.00 0.11 -0.46 -0.55 8.43 7.54 2h3vA20 GLY 49 HA2 -0.01 0.12 0.35 -0.51 4.01 3.96 2h3vA20 GLY 49 HA3 -0.01 0.08 0.21 -0.51 4.01 3.79 2h3vA20 LEU 50 H 0.01 0.33 -0.55 -0.55 8.37 7.62 2h3vA20 LEU 50 HA 0.01 0.08 0.45 -0.75 4.35 4.14 2h3vA20 LEU 50 HB2 0.03 0.12 -0.08 -0.04 1.64 1.67 2h3vA20 LEU 50 HB3 0.03 -0.13 0.02 -0.04 1.64 1.52 2h3vA20 LEU 50 HG 0.02 0.11 -0.01 -0.04 1.64 1.72 2h3vA20 LEU 50 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.89 2h3vA20 LEU 50 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.77 2h3vA20 LEU 51 H 0.03 0.32 -0.35 -0.55 8.37 7.83 2h3vA20 LEU 51 HA 0.09 0.05 0.34 -0.75 4.35 4.07 2h3vA20 LEU 51 HB2 0.02 0.23 0.10 -0.04 1.64 1.95 2h3vA20 LEU 51 HB3 0.04 -0.03 -0.01 -0.04 1.64 1.59 2h3vA20 LEU 51 HG 0.06 -0.04 -0.04 -0.04 1.64 1.58 2h3vA20 LEU 51 HD13 0.05 -0.03 -0.03 -0.04 0.93 0.88 2h3vA20 LEU 51 HD23 0.09 -0.01 -0.05 -0.04 0.89 0.87 2h3vA20 GLU 52 H -0.00 0.20 -0.63 -0.55 8.60 7.62 2h3vA20 GLU 52 HA -0.12 0.21 0.76 -0.75 4.29 4.39 2h3vA20 GLU 52 HB2 -0.11 0.22 0.32 -0.04 2.09 2.48 2h3vA20 GLU 52 HB3 -0.05 -0.18 -0.06 -0.04 1.99 1.66 2h3vA20 GLU 52 HG2 -0.03 -0.07 0.03 -0.04 2.34 2.23 2h3vA20 GLU 52 HG3 -0.06 0.03 -0.11 -0.04 2.34 2.16 2h3vA20 THR 53 H -0.00 0.40 -0.62 -0.55 8.28 7.51 2h3vA20 THR 53 HA -0.11 0.20 0.94 -0.75 4.39 4.66 2h3vA20 THR 53 HB -0.01 -0.07 0.12 -0.04 4.32 4.32 2h3vA20 THR 53 HG23 -0.03 0.06 -0.15 -0.04 1.22 1.07 2h3vA20 SER 54 H -0.05 0.27 0.14 -0.55 8.46 8.27 2h3vA20 SER 54 HA 0.21 0.10 0.34 -0.75 4.49 4.39 2h3vA20 SER 54 HB2 0.04 0.15 -0.04 -0.04 3.95 4.06 2h3vA20 SER 54 HB3 0.01 0.05 0.17 -0.04 3.93 4.12 2h3vA20 GLU 55 H 0.05 -0.00 -0.43 -0.55 8.60 7.67 2h3vA20 GLU 55 HA 0.09 0.18 0.60 -0.75 4.29 4.41 2h3vA20 GLU 55 HB2 0.03 -0.04 0.08 -0.04 2.09 2.12 2h3vA20 GLU 55 HB3 0.03 0.04 -0.07 -0.04 1.99 1.94 2h3vA20 GLU 55 HG2 0.04 0.03 0.02 -0.04 2.34 2.38 2h3vA20 GLU 55 HG3 0.04 0.01 -0.04 -0.04 2.34 2.31 2h3vA20 GLY 56 H 0.04 0.05 -0.04 -0.55 8.43 7.94 2h3vA20 GLY 56 HA2 0.02 0.04 0.40 -0.51 4.01 3.96 2h3vA20 GLY 56 HA3 0.04 0.10 0.38 -0.51 4.01 4.01 2h3vA20 CYS 57 H 0.11 0.64 -0.08 -0.55 8.50 8.63 2h3vA20 CYS 57 HA 0.05 -0.02 0.30 -0.75 4.58 4.15 2h3vA20 CYS 57 HB2 0.31 0.15 0.07 -0.04 2.97 3.46 2h3vA20 CYS 57 HB3 0.23 0.02 -0.06 -0.04 2.97 3.13 2h3vA20 ARG 58 H 0.02 0.25 -0.53 -0.55 8.46 7.66 2h3vA20 ARG 58 HA -0.55 0.03 0.39 -0.75 4.34 3.46 2h3vA20 ARG 58 HB2 0.01 0.09 0.14 -0.04 1.90 2.10 2h3vA20 ARG 58 HB3 -0.00 0.15 0.13 -0.04 1.80 2.04 2h3vA20 ARG 58 HG2 -0.03 -0.01 -0.09 -0.04 1.67 1.50 2h3vA20 ARG 58 HG3 -0.17 -0.05 0.07 -0.04 1.67 1.48 2h3vA20 ARG 58 HD2 0.08 -0.03 0.01 -0.04 3.22 3.24 2h3vA20 ARG 58 HD3 0.18 0.06 0.03 -0.04 3.22 3.45 2h3vA20 GLN 59 H -0.02 0.42 -0.22 -0.55 8.47 8.09 2h3vA20 GLN 59 HA -0.02 0.06 0.52 -0.75 4.36 4.17 2h3vA20 GLN 59 HB2 0.00 -0.00 0.08 -0.04 2.15 2.19 2h3vA20 GLN 59 HB3 0.00 0.09 0.20 -0.04 2.02 2.27 2h3vA20 GLN 59 HG2 0.00 0.00 -0.26 -0.04 2.40 2.11 2h3vA20 GLN 59 HG3 -0.00 -0.02 0.00 -0.04 2.39 2.34 2h3vA20 GLN 59 HE21 0.00 0.01 -0.04 -0.04 6.97 6.90 2h3vA20 GLN 59 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 2h3vA20 ILE 60 H -0.01 0.74 0.03 -0.55 8.25 8.46 2h3vA20 ILE 60 HA 0.01 0.04 0.35 -0.75 4.18 3.82 2h3vA20 ILE 60 HB 0.02 0.11 0.04 -0.04 1.89 2.02 2h3vA20 ILE 60 HG12 0.04 -0.01 -0.05 -0.04 1.49 1.42 2h3vA20 ILE 60 HG13 0.02 0.17 -0.01 -0.04 1.21 1.36 2h3vA20 ILE 60 HG23 0.05 -0.02 -0.12 -0.04 0.93 0.81 2h3vA20 ILE 60 HD13 0.05 -0.03 -0.28 -0.04 0.88 0.59 2h3vA20 LEU 61 H -0.05 0.46 -0.43 -0.55 8.37 7.80 2h3vA20 LEU 61 HA 0.23 -0.00 0.45 -0.75 4.35 4.27 2h3vA20 LEU 61 HB2 -0.13 0.16 0.03 -0.04 1.64 1.67 2h3vA20 LEU 61 HB3 0.03 -0.06 0.02 -0.04 1.64 1.60 2h3vA20 LEU 61 HG -0.13 0.09 0.01 -0.04 1.64 1.57 2h3vA20 LEU 61 HD13 -0.45 -0.01 -0.11 -0.04 0.93 0.32 2h3vA20 LEU 61 HD23 -0.50 -0.04 -0.15 -0.04 0.89 0.16 2h3vA20 GLY 62 H -0.00 0.33 -0.42 -0.55 8.43 7.80 2h3vA20 GLY 62 HA2 0.02 0.02 0.43 -0.51 4.01 3.97 2h3vA20 GLY 62 HA3 -0.00 0.07 0.35 -0.51 4.01 3.91 2h3vA20 GLN 63 H 0.01 0.26 -0.51 -0.55 8.47 7.68 2h3vA20 GLN 63 HA -0.03 0.15 0.72 -0.75 4.36 4.45 2h3vA20 GLN 63 HB2 -0.02 0.09 0.10 -0.04 2.15 2.28 2h3vA20 GLN 63 HB3 -0.07 -0.01 -0.07 -0.04 2.02 1.83 2h3vA20 GLN 63 HG2 -0.03 -0.02 0.02 -0.04 2.40 2.33 2h3vA20 GLN 63 HG3 -0.02 -0.00 -0.07 -0.04 2.39 2.26 2h3vA20 GLN 63 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.86 2h3vA20 GLN 63 HE22 0.00 0.01 -0.04 -0.04 7.69 7.62 2h3vA20 LEU 64 H 0.01 0.32 -0.00 -0.55 8.37 8.15 2h3vA20 LEU 64 HA -0.12 0.08 0.43 -0.75 4.35 4.00 2h3vA20 LEU 64 HB2 0.16 0.03 0.03 -0.04 1.64 1.82 2h3vA20 LEU 64 HB3 -0.05 -0.03 -0.01 -0.04 1.64 1.51 2h3vA20 LEU 64 HG 0.00 0.24 0.10 -0.04 1.64 1.94 2h3vA20 LEU 64 HD13 0.14 -0.02 -0.09 -0.04 0.93 0.91 2h3vA20 LEU 64 HD23 -0.18 -0.01 -0.04 -0.04 0.89 0.63 2h3vA20 GLN 65 H -0.03 0.44 -0.26 -0.55 8.47 8.07 2h3vA20 GLN 65 HA -0.54 -0.03 0.33 -0.75 4.36 3.36 2h3vA20 GLN 65 HB2 0.09 -0.04 0.07 -0.04 2.15 2.22 2h3vA20 GLN 65 HB3 -0.00 0.10 0.10 -0.04 2.02 2.18 2h3vA20 GLN 65 HG2 -0.04 0.03 -0.21 -0.04 2.40 2.15 2h3vA20 GLN 65 HG3 -0.05 -0.08 -0.18 -0.04 2.39 2.04 2h3vA20 GLN 65 HE21 0.03 -0.02 -0.05 -0.04 6.97 6.88 2h3vA20 GLN 65 HE22 0.03 -0.02 -0.01 -0.04 7.69 7.65 2h3vA20 PRO 66 HA -0.06 0.05 0.42 -0.51 4.44 4.34 2h3vA20 PRO 66 HB2 -0.04 0.00 -0.00 -0.04 2.28 2.20 2h3vA20 PRO 66 HB3 -0.04 -0.01 0.09 -0.04 2.02 2.03 2h3vA20 PRO 66 HG2 -0.05 0.19 -0.02 -0.04 2.03 2.11 2h3vA20 PRO 66 HG3 -0.03 0.09 0.09 -0.04 2.03 2.13 2h3vA20 PRO 66 HD2 -0.06 -0.09 -0.75 -0.04 3.68 2.73 2h3vA20 PRO 66 HD3 -0.04 0.14 0.01 -0.04 3.65 3.72 2h3vA20 SER 67 H -0.12 0.24 -0.84 -0.55 8.46 7.19 2h3vA20 SER 67 HA -0.07 0.09 0.73 -0.75 4.49 4.48 2h3vA20 SER 67 HB2 -0.08 0.11 0.02 -0.04 3.95 3.96 2h3vA20 SER 67 HB3 -0.11 -0.01 0.09 -0.04 3.93 3.85 2h3vA20 LEU 68 H -0.13 0.28 -0.50 -0.55 8.37 7.48 2h3vA20 LEU 68 HA -0.14 0.05 0.54 -0.75 4.35 4.05 2h3vA20 LEU 68 HB2 -0.18 0.23 0.18 -0.04 1.64 1.83 2h3vA20 LEU 68 HB3 -0.13 -0.07 -0.04 -0.04 1.64 1.35 2h3vA20 LEU 68 HG -0.55 0.22 -0.06 -0.04 1.64 1.21 2h3vA20 LEU 68 HD13 -0.45 -0.04 0.02 -0.04 0.93 0.42 2h3vA20 LEU 68 HD23 -0.20 -0.04 -0.04 -0.04 0.89 0.57 2h3vA20 GLN 69 H -0.07 0.16 -0.09 -0.55 8.47 7.93 2h3vA20 GLN 69 HA -0.03 0.08 0.43 -0.75 4.36 4.09 2h3vA20 GLN 69 HB2 -0.04 0.05 0.13 -0.04 2.15 2.25 2h3vA20 GLN 69 HB3 -0.03 0.01 0.03 -0.04 2.02 1.99 2h3vA20 GLN 69 HG2 -0.02 0.00 -0.01 -0.04 2.40 2.33 2h3vA20 GLN 69 HG3 -0.02 -0.00 0.06 -0.04 2.39 2.39 2h3vA20 GLN 69 HE21 -0.02 0.00 0.01 -0.04 6.97 6.93 2h3vA20 GLN 69 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 2h3vA20 THR 70 H -0.04 0.11 -0.21 -0.55 8.28 7.60 2h3vA20 THR 70 HA -0.01 0.17 0.63 -0.75 4.39 4.42 2h3vA20 THR 70 HB -0.01 -0.02 0.18 -0.04 4.32 4.42 2h3vA20 THR 70 HG23 -0.01 -0.00 -0.03 -0.04 1.22 1.13 2h3vA20 GLY 71 H -0.03 0.28 -1.01 -0.55 8.43 7.12 2h3vA20 GLY 71 HA2 -0.02 0.02 0.79 -0.51 4.01 4.29 2h3vA20 GLY 71 HA3 -0.03 0.13 0.34 -0.51 4.01 3.94 2h3vA20 SER 72 H 0.03 0.12 0.19 -0.55 8.46 8.25 2h3vA20 SER 72 HA 0.03 0.24 0.49 -0.75 4.49 4.50 2h3vA20 SER 72 HB2 0.06 -0.11 0.22 -0.04 3.95 4.09 2h3vA20 SER 72 HB3 0.05 0.16 0.13 -0.04 3.93 4.23 2h3vA20 GLU 73 H 0.06 0.21 0.17 -0.55 8.60 8.50 2h3vA20 GLU 73 HA 0.06 0.13 0.39 -0.75 4.29 4.11 2h3vA20 GLU 73 HB2 0.09 -0.02 0.14 -0.04 2.09 2.26 2h3vA20 GLU 73 HB3 0.08 0.03 0.02 -0.04 1.99 2.08 2h3vA20 GLU 73 HG2 0.04 0.01 0.10 -0.04 2.34 2.45 2h3vA20 GLU 73 HG3 0.04 0.04 0.06 -0.04 2.34 2.43 2h3vA20 GLU 74 H 0.15 0.06 -0.28 -0.55 8.60 7.98 2h3vA20 GLU 74 HA 0.42 0.10 0.40 -0.75 4.29 4.45 2h3vA20 GLU 74 HB2 0.22 -0.01 0.02 -0.04 2.09 2.28 2h3vA20 GLU 74 HB3 0.25 0.08 0.01 -0.04 1.99 2.29 2h3vA20 GLU 74 HG2 0.18 0.05 0.01 -0.04 2.34 2.54 2h3vA20 GLU 74 HG3 0.17 -0.11 0.03 -0.04 2.34 2.39 2h3vA20 LEU 75 H 0.13 0.10 -0.33 -0.55 8.37 7.72 2h3vA20 LEU 75 HA 0.08 0.08 0.44 -0.75 4.35 4.19 2h3vA20 LEU 75 HB2 0.02 -0.16 0.14 -0.04 1.64 1.60 2h3vA20 LEU 75 HB3 0.01 0.13 0.02 -0.04 1.64 1.75 2h3vA20 LEU 75 HG -0.09 -0.07 0.03 -0.04 1.64 1.47 2h3vA20 LEU 75 HD13 -0.10 0.01 0.05 -0.04 0.93 0.85 2h3vA20 LEU 75 HD23 -0.09 0.00 -0.17 -0.04 0.89 0.59 2h3vA20 ARG 76 H 0.07 0.56 -0.10 -0.55 8.46 8.44 2h3vA20 ARG 76 HA 0.07 0.07 0.32 -0.75 4.34 4.05 2h3vA20 ARG 76 HB2 0.04 0.12 0.06 -0.04 1.90 2.08 2h3vA20 ARG 76 HB3 0.04 -0.02 -0.05 -0.04 1.80 1.73 2h3vA20 ARG 76 HG2 0.01 0.07 0.03 -0.04 1.67 1.74 2h3vA20 ARG 76 HG3 0.01 0.02 -0.01 -0.04 1.67 1.65 2h3vA20 ARG 76 HD2 0.06 -0.06 -0.02 -0.04 3.22 3.16 2h3vA20 ARG 76 HD3 0.03 0.02 -0.02 -0.04 3.22 3.21 2h3vA20 SER 77 H 0.14 0.49 -0.29 -0.55 8.46 8.26 2h3vA20 SER 77 HA -0.02 -0.00 0.37 -0.75 4.49 4.08 2h3vA20 SER 77 HB2 0.33 0.14 0.14 -0.04 3.95 4.51 2h3vA20 SER 77 HB3 -0.45 -0.06 -0.03 -0.04 3.93 3.35 2h3vA20 LEU 78 H 0.32 0.41 -0.35 -0.55 8.37 8.21 2h3vA20 LEU 78 HA 0.42 -0.04 0.42 -0.75 4.35 4.40 2h3vA20 LEU 78 HB2 0.23 0.21 0.26 -0.04 1.64 2.31 2h3vA20 LEU 78 HB3 0.20 -0.02 -0.03 -0.04 1.64 1.75 2h3vA20 LEU 78 HG 0.21 0.02 -0.02 -0.04 1.64 1.81 2h3vA20 LEU 78 HD13 0.24 -0.04 0.02 -0.04 0.93 1.10 2h3vA20 LEU 78 HD23 0.34 -0.04 0.02 -0.04 0.89 1.17 2h3vA20 TYR 79 H 0.26 0.65 -0.02 -0.55 8.29 8.62 2h3vA20 TYR 79 HA 0.05 -0.01 0.26 -0.75 4.56 4.10 2h3vA20 TYR 79 HB2 0.02 0.09 0.04 -0.04 3.06 3.17 2h3vA20 TYR 79 HB3 0.03 0.06 -0.04 -0.04 2.98 2.99 2h3vA20 TYR 79 HD2 0.00 -0.02 -0.07 -0.04 7.15 7.02 2h3vA20 TYR 79 HE2 -0.02 0.06 0.03 -0.04 6.85 6.88 2h3vA20 ASN 80 H 0.16 0.36 -0.69 -0.55 8.53 7.81 2h3vA20 ASN 80 HA 0.04 0.03 0.47 -0.75 4.76 4.55 2h3vA20 ASN 80 HB2 0.05 0.20 0.22 -0.04 2.88 3.31 2h3vA20 ASN 80 HB3 0.05 -0.07 0.03 -0.04 2.79 2.76 2h3vA20 ASN 80 HD21 -0.04 -0.03 -0.05 -0.04 7.03 6.88 2h3vA20 ASN 80 HD22 -0.01 -0.05 -0.05 -0.04 7.74 7.58 2h3vA20 THR 81 H 0.15 0.62 0.13 -0.55 8.28 8.63 2h3vA20 THR 81 HA 0.23 -0.01 0.40 -0.75 4.39 4.25 2h3vA20 THR 81 HB 0.31 0.05 0.15 -0.04 4.32 4.79 2h3vA20 THR 81 HG23 0.50 -0.00 -0.16 -0.04 1.22 1.51 2h3vA20 ILE 82 H 0.15 0.80 -0.03 -0.55 8.25 8.61 2h3vA20 ILE 82 HA 0.10 -0.02 0.32 -0.75 4.18 3.82 2h3vA20 ILE 82 HB -0.01 0.09 -0.09 -0.04 1.89 1.84 2h3vA20 ILE 82 HG12 0.11 -0.07 -0.04 -0.04 1.49 1.45 2h3vA20 ILE 82 HG13 0.16 0.06 0.06 -0.04 1.21 1.45 2h3vA20 ILE 82 HG23 -0.01 -0.03 -0.05 -0.04 0.93 0.80 2h3vA20 ILE 82 HD13 0.12 -0.04 -0.28 -0.04 0.88 0.64 2h3vA20 ALA 83 H -0.02 0.29 -0.88 -0.55 8.40 7.25 2h3vA20 ALA 83 HA -0.04 0.03 0.49 -0.75 4.34 4.07 2h3vA20 ALA 83 HB3 -0.11 0.05 0.11 -0.04 1.41 1.42 2h3vA20 VAL 84 H -0.02 0.53 0.11 -0.55 8.24 8.30 2h3vA20 VAL 84 HA -0.06 -0.02 0.30 -0.75 4.13 3.59 2h3vA20 VAL 84 HB -0.45 0.05 0.03 -0.04 2.12 1.71 2h3vA20 VAL 84 HG13 -0.55 0.00 -0.21 -0.04 0.97 0.17 2h3vA20 VAL 84 HG23 -0.12 0.02 -0.09 -0.04 0.95 0.73 2h3vA20 LEU 85 H 0.15 0.53 -0.40 -0.55 8.37 8.10 2h3vA20 LEU 85 HA 0.05 0.04 0.42 -0.75 4.35 4.10 2h3vA20 LEU 85 HB2 0.09 0.02 -0.00 -0.04 1.64 1.71 2h3vA20 LEU 85 HB3 0.01 0.04 0.01 -0.04 1.64 1.66 2h3vA20 LEU 85 HG -0.52 0.02 -0.10 -0.04 1.64 1.00 2h3vA20 LEU 85 HD13 -0.66 -0.03 -0.10 -0.04 0.93 0.10 2h3vA20 LEU 85 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.82 2h3vA20 TYR 86 H 0.09 0.46 -0.19 -0.55 8.29 8.10 2h3vA20 TYR 86 HA -0.06 -0.02 0.38 -0.75 4.56 4.11 2h3vA20 TYR 86 HB2 -0.03 0.05 0.14 -0.04 3.06 3.18 2h3vA20 TYR 86 HB3 -0.06 0.09 0.28 -0.04 2.98 3.25 2h3vA20 TYR 86 HD2 -0.00 -0.02 -0.03 -0.04 7.15 7.06 2h3vA20 TYR 86 HE2 0.01 0.11 0.02 -0.04 6.85 6.95 2h3vA20 CYS 87 H 0.02 0.73 -0.09 -0.55 8.50 8.60 2h3vA20 CYS 87 HA -0.25 -0.12 0.39 -0.75 4.58 3.85 2h3vA20 CYS 87 HB2 -0.04 0.14 0.04 -0.04 2.97 3.06 2h3vA20 CYS 87 HB3 -0.06 0.04 0.06 -0.04 2.97 2.98 2h3vA20 VAL 88 H -0.14 0.27 -0.73 -0.55 8.24 7.09 2h3vA20 VAL 88 HA -0.05 0.10 0.44 -0.75 4.13 3.86 2h3vA20 VAL 88 HB -0.25 0.19 0.15 -0.04 2.12 2.17 2h3vA20 VAL 88 HG13 0.03 -0.04 -0.02 -0.04 0.97 0.90 2h3vA20 VAL 88 HG23 0.06 -0.03 0.03 -0.04 0.95 0.97 2h3vA20 HIS 89 H -0.28 0.45 -0.00 -0.55 8.41 8.03 2h3vA20 HIS 89 HA -0.06 0.02 0.45 -0.75 4.63 4.29 2h3vA20 HIS 89 HB2 -0.06 0.08 0.09 -0.04 3.26 3.33 2h3vA20 HIS 89 HB3 -0.03 -0.17 0.07 -0.04 3.20 3.03 2h3vA20 HIS 89 HD2 0.04 -0.05 -0.24 -0.04 6.97 6.67 2h3vA20 HIS 89 HE1 -0.09 0.03 -0.01 -0.04 7.75 7.63 2h3vA20 GLN 90 H -0.21 0.25 -0.56 -0.55 8.47 7.41 2h3vA20 GLN 90 HA -0.11 0.12 0.82 -0.75 4.36 4.43 2h3vA20 GLN 90 HB2 -0.55 0.10 0.10 -0.04 2.15 1.76 2h3vA20 GLN 90 HB3 -0.21 -0.10 0.05 -0.04 2.02 1.72 2h3vA20 GLN 90 HG2 -0.35 0.03 -0.06 -0.04 2.40 1.97 2h3vA20 GLN 90 HG3 -0.46 -0.04 -0.02 -0.04 2.39 1.83 2h3vA20 GLN 90 HE21 -0.04 0.06 0.04 -0.04 6.97 6.99 2h3vA20 GLN 90 HE22 -0.00 -0.04 0.02 -0.04 7.69 7.63 2h3vA20 ARG 91 H -0.14 0.21 0.16 -0.55 8.46 8.15 2h3vA20 ARG 91 HA -0.04 0.09 0.35 -0.75 4.34 3.99 2h3vA20 ARG 91 HB2 -0.03 -0.06 0.00 -0.04 1.90 1.77 2h3vA20 ARG 91 HB3 -0.03 0.22 0.16 -0.04 1.80 2.11 2h3vA20 ARG 91 HG2 -0.05 0.02 -0.40 -0.04 1.67 1.20 2h3vA20 ARG 91 HG3 -0.05 -0.15 -0.03 -0.04 1.67 1.40 2h3vA20 ARG 91 HD2 -0.02 -0.03 -0.09 -0.04 3.22 3.04 2h3vA20 ARG 91 HD3 -0.02 0.03 -0.06 -0.04 3.22 3.14 2h3vA20 ILE 92 H -0.08 -0.03 0.20 -0.55 8.25 7.79 2h3vA20 ILE 92 HA -0.03 -0.02 0.40 -0.75 4.18 3.78 2h3vA20 ILE 92 HB -0.06 -0.02 0.23 -0.04 1.89 1.99 2h3vA20 ILE 92 HG12 -0.01 -0.00 0.04 -0.04 1.49 1.48 2h3vA20 ILE 92 HG13 -0.03 0.02 0.07 -0.04 1.21 1.23 2h3vA20 ILE 92 HG23 -0.02 -0.03 -0.08 -0.04 0.93 0.77 2h3vA20 ILE 92 HD13 -0.06 0.00 0.08 -0.04 0.88 0.86 2h3vA20 ASP 93 H -0.02 0.09 0.14 -0.55 8.40 8.06 2h3vA20 ASP 93 HA -0.02 0.22 0.84 -0.75 4.63 4.92 2h3vA20 ASP 93 HB2 -0.01 -0.06 0.21 -0.04 2.71 2.80 2h3vA20 ASP 93 HB3 -0.01 0.01 0.18 -0.04 2.70 2.84 2h3vA20 VAL 94 H -0.03 0.20 -0.28 -0.55 8.24 7.58 2h3vA20 VAL 94 HA -0.02 0.05 0.33 -0.75 4.13 3.74 2h3vA20 VAL 94 HB -0.02 -0.29 0.09 -0.04 2.12 1.86 2h3vA20 VAL 94 HG13 -0.01 -0.00 -0.30 -0.04 0.97 0.62 2h3vA20 VAL 94 HG23 -0.04 0.09 -0.12 -0.04 0.95 0.84 2h3vA20 LYS 95 H -0.02 -0.08 0.18 -0.55 8.42 7.95 2h3vA20 LYS 95 HA -0.02 0.32 0.90 -0.75 4.32 4.76 2h3vA20 LYS 95 HB2 -0.02 -0.08 0.11 -0.04 1.87 1.84 2h3vA20 LYS 95 HB3 -0.02 0.01 -0.01 -0.04 1.79 1.73 2h3vA20 LYS 95 HG2 -0.01 0.13 -0.02 -0.04 1.46 1.51 2h3vA20 LYS 95 HG3 -0.01 -0.02 -0.00 -0.04 1.46 1.39 2h3vA20 LYS 95 HD2 -0.02 -0.00 0.06 -0.04 1.69 1.69 2h3vA20 LYS 95 HD3 -0.01 0.04 0.02 -0.04 1.68 1.68 2h3vA20 LYS 95 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 2h3vA20 LYS 95 HE3 -0.02 -0.00 0.02 -0.04 2.99 2.95 2h3vA20 ASP 96 H -0.02 -0.12 0.16 -0.55 8.40 7.87 2h3vA20 ASP 96 HA -0.01 0.35 0.81 -0.75 4.63 5.02 2h3vA20 ASP 96 HB2 -0.03 -0.20 -0.14 -0.04 2.71 2.31 2h3vA20 ASP 96 HB3 -0.03 0.26 -0.19 -0.04 2.70 2.70 2h3vA20 THR 97 H 0.00 0.36 -0.03 -0.55 8.28 8.06 2h3vA20 THR 97 HA 0.01 0.12 0.51 -0.75 4.39 4.27 2h3vA20 THR 97 HB -0.01 0.11 0.16 -0.04 4.32 4.54 2h3vA20 THR 97 HG23 0.03 0.01 0.05 -0.04 1.22 1.27 2h3vA20 LYS 98 H -0.01 0.07 -0.06 -0.55 8.42 7.87 2h3vA20 LYS 98 HA 0.01 0.18 0.46 -0.75 4.32 4.21 2h3vA20 LYS 98 HB2 -0.01 -0.07 0.17 -0.04 1.87 1.91 2h3vA20 LYS 98 HB3 -0.00 0.07 -0.03 -0.04 1.79 1.79 2h3vA20 LYS 98 HG2 -0.00 0.06 0.05 -0.04 1.46 1.53 2h3vA20 LYS 98 HG3 -0.02 -0.02 0.09 -0.04 1.46 1.48 2h3vA20 LYS 98 HD2 -0.01 0.00 0.01 -0.04 1.69 1.66 2h3vA20 LYS 98 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 2h3vA20 LYS 98 HE2 0.00 0.04 -0.01 -0.04 2.99 2.99 2h3vA20 LYS 98 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 2h3vA20 GLU 99 H -0.01 0.07 -0.13 -0.55 8.60 7.98 2h3vA20 GLU 99 HA 0.00 0.11 0.35 -0.75 4.29 4.00 2h3vA20 GLU 99 HB2 -0.01 -0.08 0.14 -0.04 2.09 2.09 2h3vA20 GLU 99 HB3 -0.01 0.02 -0.01 -0.04 1.99 1.96 2h3vA20 GLU 99 HG2 -0.00 0.04 0.06 -0.04 2.34 2.39 2h3vA20 GLU 99 HG3 -0.01 0.03 0.06 -0.04 2.34 2.38 2h3vA20 ALA 100 H -0.01 0.20 -0.60 -0.55 8.40 7.44 2h3vA20 ALA 100 HA -0.00 0.04 0.46 -0.75 4.34 4.08 2h3vA20 ALA 100 HB3 -0.02 0.05 -0.05 -0.04 1.41 1.35 2h3vA20 LEU 101 H 0.00 0.35 -0.19 -0.55 8.37 7.98 2h3vA20 LEU 101 HA -0.01 0.07 0.54 -0.75 4.35 4.20 2h3vA20 LEU 101 HB2 0.02 0.20 0.23 -0.04 1.64 2.05 2h3vA20 LEU 101 HB3 0.05 -0.01 0.02 -0.04 1.64 1.66 2h3vA20 LEU 101 HG 0.12 -0.02 -0.02 -0.04 1.64 1.68 2h3vA20 LEU 101 HD13 0.22 -0.01 -0.00 -0.04 0.93 1.10 2h3vA20 LEU 101 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.74 2h3vA20 ASP 102 H 0.02 0.54 -0.13 -0.55 8.40 8.29 2h3vA20 ASP 102 HA 0.03 0.07 0.41 -0.75 4.63 4.39 2h3vA20 ASP 102 HB2 0.01 0.04 0.06 -0.04 2.71 2.79 2h3vA20 ASP 102 HB3 0.01 0.04 -0.01 -0.04 2.70 2.71 2h3vA20 LYS 103 H 0.02 0.34 -0.26 -0.55 8.42 7.96 2h3vA20 LYS 103 HA 0.02 0.05 0.42 -0.75 4.32 4.07 2h3vA20 LYS 103 HB2 0.01 0.05 0.13 -0.04 1.87 2.03 2h3vA20 LYS 103 HB3 0.03 0.09 0.16 -0.04 1.79 2.03 2h3vA20 LYS 103 HG2 0.02 -0.02 0.00 -0.04 1.46 1.42 2h3vA20 LYS 103 HG3 0.04 -0.01 -0.20 -0.04 1.46 1.25 2h3vA20 LYS 103 HD2 0.02 0.01 -0.00 -0.04 1.69 1.67 2h3vA20 LYS 103 HD3 0.02 -0.01 0.06 -0.04 1.68 1.70 2h3vA20 LYS 103 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 2h3vA20 LYS 103 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2h3vA20 ILE 104 H 0.04 0.41 -0.12 -0.55 8.25 8.03 2h3vA20 ILE 104 HA 0.06 0.02 0.38 -0.75 4.18 3.89 2h3vA20 ILE 104 HB 0.01 0.09 0.11 -0.04 1.89 2.05 2h3vA20 ILE 104 HG12 0.12 -0.05 0.04 -0.04 1.49 1.57 2h3vA20 ILE 104 HG13 0.06 0.12 0.17 -0.04 1.21 1.51 2h3vA20 ILE 104 HG23 -0.00 -0.01 -0.05 -0.04 0.93 0.83 2h3vA20 ILE 104 HD13 -0.07 0.01 0.00 -0.04 0.88 0.78 2h3vA20 GLU 105 H 0.05 0.45 -0.34 -0.55 8.60 8.22 2h3vA20 GLU 105 HA 0.06 0.04 0.32 -0.75 4.29 3.96 2h3vA20 GLU 105 HB2 0.07 0.19 0.13 -0.04 2.09 2.44 2h3vA20 GLU 105 HB3 0.04 0.05 0.01 -0.04 1.99 2.05 2h3vA20 GLU 105 HG2 0.03 -0.03 -0.05 -0.04 2.34 2.26 2h3vA20 GLU 105 HG3 0.05 -0.01 0.02 -0.04 2.34 2.36 2h3vA20 GLU 106 H 0.03 0.36 -0.45 -0.55 8.60 8.00 2h3vA20 GLU 106 HA 0.02 0.02 0.50 -0.75 4.29 4.08 2h3vA20 GLU 106 HB2 0.02 0.18 0.28 -0.04 2.09 2.53 2h3vA20 GLU 106 HB3 0.02 -0.07 0.01 -0.04 1.99 1.91 2h3vA20 GLU 106 HG2 0.02 -0.06 0.03 -0.04 2.34 2.29 2h3vA20 GLU 106 HG3 0.02 0.08 0.05 -0.04 2.34 2.45 2h3vA20 GLU 107 H 0.03 0.57 0.01 -0.55 8.60 8.67 2h3vA20 GLU 107 HA 0.03 0.02 0.43 -0.75 4.29 4.01 2h3vA20 GLU 107 HB2 0.04 0.00 0.12 -0.04 2.09 2.22 2h3vA20 GLU 107 HB3 0.04 0.11 0.09 -0.04 1.99 2.19 2h3vA20 GLU 107 HG2 0.03 -0.02 0.01 -0.04 2.34 2.33 2h3vA20 GLU 107 HG3 0.03 -0.03 0.07 -0.04 2.34 2.38 2h3vA20 GLN 108 H 0.03 0.39 -0.52 -0.55 8.47 7.83 2h3vA20 GLN 108 HA 0.02 0.10 0.88 -0.75 4.36 4.61 2h3vA20 GLN 108 HB2 0.04 0.14 0.06 -0.04 2.15 2.35 2h3vA20 GLN 108 HB3 0.02 -0.10 0.17 -0.04 2.02 2.08 2h3vA20 GLN 108 HG2 0.02 0.01 -0.13 -0.04 2.40 2.27 2h3vA20 GLN 108 HG3 0.03 0.08 -0.07 -0.04 2.39 2.38 2h3vA20 GLN 108 HE21 0.03 0.03 -0.06 -0.04 6.97 6.93 2h3vA20 GLN 108 HE22 0.02 0.01 -0.06 -0.04 7.69 7.62 2h3vA20 ASN 109 H 0.02 0.45 -0.44 -0.55 8.53 8.02 2h3vA20 ASN 109 HA 0.02 0.10 0.53 -0.75 4.76 4.65 2h3vA20 ASN 109 HB2 0.02 0.12 0.34 -0.04 2.88 3.32 2h3vA20 ASN 109 HB3 0.01 -0.05 0.07 -0.04 2.79 2.78 2h3vA20 ASN 109 HD21 0.02 0.10 -0.11 -0.04 7.03 6.99 2h3vA20 ASN 109 HD22 0.01 -0.06 -0.02 -0.04 7.74 7.63 2h3vA20 LYS 110 H 0.01 0.18 -0.16 -0.55 8.42 7.90 2h3vA20 LYS 110 HA 0.01 0.12 0.48 -0.75 4.32 4.18 2h3vA20 LYS 110 HB2 0.01 0.00 0.08 -0.04 1.87 1.92 2h3vA20 LYS 110 HB3 0.01 0.02 0.01 -0.04 1.79 1.79 2h3vA20 LYS 110 HG2 0.01 0.01 0.02 -0.04 1.46 1.46 2h3vA20 LYS 110 HG3 0.01 -0.00 -0.01 -0.04 1.46 1.42 2h3vA20 LYS 110 HD2 0.01 0.05 0.04 -0.04 1.69 1.75 2h3vA20 LYS 110 HD3 0.01 0.01 0.07 -0.04 1.68 1.73 2h3vA20 LYS 110 HE2 0.01 -0.03 0.02 -0.04 2.99 2.96 2h3vA20 LYS 110 HE3 0.01 0.04 0.05 -0.04 2.99 3.05 2h3vA20 SER 111 H 0.01 0.11 -0.19 -0.55 8.46 7.84 2h3vA20 SER 111 HA 0.00 0.06 0.39 -0.75 4.49 4.18 2h3vA20 SER 111 HB2 0.01 0.02 0.13 -0.04 3.95 4.07 2h3vA20 SER 111 HB3 0.01 0.06 -0.05 -0.04 3.93 3.90 2h3vA20 LYS 112 H 0.01 0.43 -0.30 -0.55 8.42 8.00 2h3vA20 LYS 112 HA -0.00 0.01 0.35 -0.75 4.32 3.92 2h3vA20 LYS 112 HB2 0.01 0.10 0.13 -0.04 1.87 2.07 2h3vA20 LYS 112 HB3 0.01 0.17 0.08 -0.04 1.79 2.01 2h3vA20 LYS 112 HG2 -0.00 -0.04 -0.12 -0.04 1.46 1.25 2h3vA20 LYS 112 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.43 2h3vA20 LYS 112 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.60 2h3vA20 LYS 112 HD3 0.01 0.04 0.01 -0.04 1.68 1.70 2h3vA20 LYS 112 HE2 0.00 0.06 -0.08 -0.04 2.99 2.93 2h3vA20 LYS 112 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.87 2h3vA20 LYS 113 H 0.00 0.32 -0.60 -0.55 8.42 7.60 2h3vA20 LYS 113 HA 0.00 0.02 0.35 -0.75 4.32 3.94 2h3vA20 LYS 113 HB2 0.00 0.04 0.15 -0.04 1.87 2.03 2h3vA20 LYS 113 HB3 0.00 0.13 0.08 -0.04 1.79 1.96 2h3vA20 LYS 113 HG2 0.00 -0.04 -0.08 -0.04 1.46 1.30 2h3vA20 LYS 113 HG3 0.00 -0.02 0.05 -0.04 1.46 1.45 2h3vA20 LYS 113 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 2h3vA20 LYS 113 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 2h3vA20 LYS 113 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 2h3vA20 LYS 113 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 2h3vA20 LYS 114 H 0.00 0.50 -0.29 -0.55 8.42 8.07 2h3vA20 LYS 114 HA -0.00 -0.01 0.43 -0.75 4.32 3.98 2h3vA20 LYS 114 HB2 0.00 0.12 0.20 -0.04 1.87 2.15 2h3vA20 LYS 114 HB3 -0.00 0.01 -0.02 -0.04 1.79 1.73 2h3vA20 LYS 114 HG2 -0.00 -0.02 0.04 -0.04 1.46 1.43 2h3vA20 LYS 114 HG3 -0.00 -0.05 0.08 -0.04 1.46 1.45 2h3vA20 LYS 114 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 2h3vA20 LYS 114 HD3 0.00 0.03 0.04 -0.04 1.68 1.70 2h3vA20 LYS 114 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 2h3vA20 LYS 114 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 2h3vA20 ALA 115 H -0.00 0.39 -0.35 -0.55 8.40 7.89 2h3vA20 ALA 115 HA -0.01 0.00 0.41 -0.75 4.34 3.99 2h3vA20 ALA 115 HB3 -0.01 0.01 0.13 -0.04 1.41 1.50 2h3vA20 GLN 116 H -0.00 0.38 -0.47 -0.55 8.47 7.83 2h3vA20 GLN 116 HA -0.00 0.10 0.89 -0.75 4.36 4.59 2h3vA20 GLN 116 HB2 -0.00 -0.05 0.17 -0.04 2.15 2.23 2h3vA20 GLN 116 HB3 -0.01 0.02 -0.05 -0.04 2.02 1.94 2h3vA20 GLN 116 HG2 -0.00 0.04 0.01 -0.04 2.40 2.40 2h3vA20 GLN 116 HG3 -0.00 0.13 0.04 -0.04 2.39 2.52 2h3vA20 GLN 116 HE21 -0.00 -0.02 0.12 -0.04 6.97 7.03 2h3vA20 GLN 116 HE22 -0.00 -0.03 0.03 -0.04 7.69 7.65 2h3vA20 GLN 117 H -0.00 0.33 -0.12 -0.55 8.47 8.13 2h3vA20 GLN 117 HA -0.00 0.21 0.95 -0.75 4.36 4.77 2h3vA20 GLN 117 HB2 -0.00 0.23 0.04 -0.04 2.15 2.38 2h3vA20 GLN 117 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 2h3vA20 GLN 117 HG2 -0.00 -0.04 -0.03 -0.04 2.40 2.29 2h3vA20 GLN 117 HG3 0.00 0.01 0.07 -0.04 2.39 2.43 2h3vA20 GLN 117 HE21 -0.00 0.00 -0.03 -0.04 6.97 6.90 2h3vA20 GLN 117 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.60 2h3vA20 ALA 118 H -0.00 0.16 0.15 -0.55 8.40 8.15 2h3vA20 ALA 118 HA -0.00 0.16 0.67 -0.75 4.34 4.41 2h3vA20 ALA 118 HB3 -0.00 0.04 0.10 -0.04 1.41 1.50 2h3vA20 ALA 119 H -0.00 0.08 -0.07 -0.55 8.40 7.86 2h3vA20 ALA 119 HA -0.00 0.28 0.38 -0.75 4.34 4.25 2h3vA20 ALA 119 HB3 -0.00 0.03 0.01 -0.04 1.41 1.40 2h3vA20 ALA 120 H -0.00 0.10 -0.74 -0.55 8.40 7.22 2h3vA20 ALA 120 HA -0.00 0.02 0.30 -0.75 4.34 3.91 2h3vA20 ALA 120 HB3 -0.00 0.05 -0.01 -0.04 1.41 1.41 2h3vA20 ASP 121 H -0.00 0.34 -0.41 -0.55 8.40 7.78 2h3vA20 ASP 121 HA -0.00 0.05 0.53 -0.75 4.63 4.45 2h3vA20 ASP 121 HB2 -0.00 -0.03 0.14 -0.04 2.71 2.77 2h3vA20 ASP 121 HB3 -0.00 0.12 0.14 -0.04 2.70 2.92 2h3vA20 THR 122 H -0.00 0.37 -0.14 -0.55 8.28 7.95 2h3vA20 THR 122 HA -0.00 -0.00 0.40 -0.75 4.39 4.04 2h3vA20 THR 122 HB -0.00 0.19 -0.02 -0.04 4.32 4.45 2h3vA20 THR 122 HG23 -0.00 -0.02 -0.16 -0.04 1.22 1.01 2h3vA20 GLY 123 H -0.00 0.13 0.05 -0.55 8.43 8.07 2h3vA20 GLY 123 HA2 -0.00 0.01 0.33 -0.51 4.01 3.85 2h3vA20 GLY 123 HA3 -0.00 0.20 0.76 -0.51 4.01 4.46 2h3vA20 ASN 124 H -0.00 0.19 -0.08 -0.55 8.53 8.10 2h3vA20 ASN 124 HA -0.00 -0.02 0.34 -0.75 4.76 4.32 2h3vA20 ASN 124 HB2 -0.00 0.06 -0.33 -0.04 2.88 2.58 2h3vA20 ASN 124 HB3 -0.00 0.01 0.17 -0.04 2.79 2.93 2h3vA20 ASN 124 HD21 -0.00 -0.02 0.02 -0.04 7.03 6.99 2h3vA20 ASN 124 HD22 -0.00 0.02 0.01 -0.04 7.74 7.72 2h3vA20 ASN 125 H -0.00 0.10 -0.13 -0.55 8.53 7.95 2h3vA20 ASN 125 HA -0.00 0.07 0.40 -0.75 4.76 4.47 2h3vA20 ASN 125 HB2 -0.00 0.26 -0.34 -0.04 2.88 2.76 2h3vA20 ASN 125 HB3 -0.00 -0.04 0.01 -0.04 2.79 2.71 2h3vA20 ASN 125 HD21 -0.00 0.14 0.11 -0.04 7.03 7.24 2h3vA20 ASN 125 HD22 -0.00 -0.05 -0.02 -0.04 7.74 7.63 2h3vA20 SER 126 H -0.00 0.20 0.02 -0.55 8.46 8.13 2h3vA20 SER 126 HA -0.00 0.21 0.94 -0.75 4.49 4.89 2h3vA20 SER 126 HB2 -0.00 -0.06 0.06 -0.04 3.95 3.92 2h3vA20 SER 126 HB3 -0.00 0.01 0.01 -0.04 3.93 3.91 2h3vA20 GLN 127 H -0.00 0.27 0.03 -0.55 8.47 8.22 2h3vA20 GLN 127 HA 0.00 0.17 0.93 -0.75 4.36 4.70 2h3vA20 GLN 127 HB2 0.00 0.01 -0.14 -0.04 2.15 1.97 2h3vA20 GLN 127 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 2h3vA20 GLN 127 HG2 0.00 -0.03 -0.13 -0.04 2.40 2.21 2h3vA20 GLN 127 HG3 0.00 0.01 -0.09 -0.04 2.39 2.27 2h3vA20 GLN 127 HE21 0.00 -0.01 -0.06 -0.04 6.97 6.86 2h3vA20 GLN 127 HE22 0.00 0.01 -0.05 -0.04 7.69 7.61 2h3vA20 VAL 128 H 0.00 0.23 0.02 -0.55 8.24 7.94 2h3vA20 VAL 128 HA 0.00 0.19 0.98 -0.75 4.13 4.55 2h3vA20 VAL 128 HB 0.00 -0.01 0.14 -0.04 2.12 2.21 2h3vA20 VAL 128 HG13 0.00 0.01 -0.07 -0.04 0.97 0.87 2h3vA20 VAL 128 HG23 0.00 0.01 -0.16 -0.04 0.95 0.76 2h3vA20 SER 129 H 0.01 0.22 0.08 -0.55 8.46 8.22 2h3vA20 SER 129 HA 0.00 0.22 0.86 -0.75 4.49 4.82 2h3vA20 SER 129 HB2 0.01 -0.00 -0.19 -0.04 3.95 3.72 2h3vA20 SER 129 HB3 0.01 0.03 -0.12 -0.04 3.93 3.81 2h3vA20 GLN 130 H 0.01 0.17 0.09 -0.55 8.47 8.19 2h3vA20 GLN 130 HA 0.02 0.17 0.88 -0.75 4.36 4.67 2h3vA20 GLN 130 HB2 0.00 -0.01 0.15 -0.04 2.15 2.24 2h3vA20 GLN 130 HB3 0.00 0.05 -0.01 -0.04 2.02 2.01 2h3vA20 GLN 130 HG2 -0.00 -0.05 -0.03 -0.04 2.40 2.29 2h3vA20 GLN 130 HG3 -0.01 0.02 -0.02 -0.04 2.39 2.34 2h3vA20 GLN 130 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 2h3vA20 GLN 130 HE22 0.00 0.01 -0.04 -0.04 7.69 7.62 2h3vA20 ASN 131 H 0.03 0.22 0.12 -0.55 8.53 8.36 2h3vA20 ASN 131 HA 0.05 0.13 0.76 -0.75 4.76 4.95 2h3vA20 ASN 131 HB2 0.03 0.03 0.10 -0.04 2.88 2.99 2h3vA20 ASN 131 HB3 0.03 -0.00 -0.05 -0.04 2.79 2.73 2h3vA20 ASN 131 HD21 0.01 0.01 -0.06 -0.04 7.03 6.96 2h3vA20 ASN 131 HD22 0.01 0.03 -0.05 -0.04 7.74 7.68 2h3vA20 TYR 132 H 0.12 0.23 0.07 -0.55 8.29 8.16 2h3vA20 TYR 132 HA -0.00 0.25 0.73 -0.75 4.56 4.78 2h3vA20 TYR 132 HB2 -0.00 0.04 -0.18 -0.04 3.06 2.87 2h3vA20 TYR 132 HB3 -0.00 0.01 0.05 -0.04 2.98 2.99 2h3vA20 TYR 132 HD2 -0.00 0.03 0.03 -0.04 7.15 7.17 2h3vA20 TYR 132 HE2 -0.01 -0.00 0.00 -0.04 6.85 6.81