============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 10 1.000 6.753 2.183 1.082 -99.200 -91.000 PHE 27 1.000 -4.740 2.584 -3.984 -99.200 -91.000 TRP 44 1.040 -0.685 -4.163 -0.973 -99.200 -91.000 TRP6 44 1.020 -0.568 -1.950 -1.783 -99.200 -91.000 PHE 45 1.000 -2.339 -6.407 7.170 -99.200 -91.000 TRP 49 1.040 -9.696 -6.014 14.150 -99.200 -91.000 TRP6 49 1.020 -8.107 -6.442 15.841 -99.200 -91.000 HIS 59 0.900 -15.735 -8.127 -6.857 -99.200 -91.000 PHE 66 1.000 15.443 -6.465 -7.982 -99.200 -91.000 HIS 69 0.900 16.654 -2.801 -15.202 -99.200 -91.000 TYR 73 0.840 12.975 -5.900 -4.671 -99.200 -91.000 PHE 75 1.000 7.133 -4.076 -3.109 -99.200 -91.000 PHE 86 1.000 -13.064 -3.837 -2.607 -99.200 -91.000 TYR 90 0.840 -7.387 0.441 1.115 -99.200 -91.000 TYR 96 0.840 15.720 -5.241 1.717 -99.200 -91.000 PHE 100 1.000 8.135 -2.297 9.749 -99.200 -91.000 PHE 105 1.000 -2.503 2.653 1.513 -99.200 -91.000 HIS 110 0.900 -16.646 9.909 -4.495 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2davA2 GLY 1 HA2 -0.01 -0.01 0.16 -0.51 4.01 3.64 2davA2 GLY 1 HA3 -0.01 -0.04 0.21 -0.51 4.01 3.66 2davA2 SER 2 H -0.01 0.14 0.09 -0.55 8.46 8.13 2davA2 SER 2 HA -0.01 0.14 0.71 -0.75 4.49 4.58 2davA2 SER 2 HB2 -0.01 -0.01 0.03 -0.04 3.95 3.93 2davA2 SER 2 HB3 -0.01 0.03 0.03 -0.04 3.93 3.94 2davA2 SER 3 H -0.00 0.18 0.13 -0.55 8.46 8.21 2davA2 SER 3 HA -0.00 0.14 0.94 -0.75 4.49 4.82 2davA2 SER 3 HB2 -0.00 -0.00 0.16 -0.04 3.95 4.07 2davA2 SER 3 HB3 -0.00 -0.00 0.02 -0.04 3.93 3.91 2davA2 GLY 4 H -0.00 0.13 0.09 -0.55 8.43 8.10 2davA2 GLY 4 HA2 0.00 0.03 0.27 -0.51 4.01 3.80 2davA2 GLY 4 HA3 -0.00 0.14 0.61 -0.51 4.01 4.24 2davA2 SER 5 H -0.00 0.11 0.16 -0.55 8.46 8.19 2davA2 SER 5 HA -0.00 0.21 1.00 -0.75 4.49 4.95 2davA2 SER 5 HB2 -0.01 -0.03 0.14 -0.04 3.95 4.02 2davA2 SER 5 HB3 -0.02 0.06 -0.00 -0.04 3.93 3.93 2davA2 SER 6 H 0.00 0.24 0.14 -0.55 8.46 8.30 2davA2 SER 6 HA 0.01 0.17 0.93 -0.75 4.49 4.84 2davA2 SER 6 HB2 0.01 -0.02 0.06 -0.04 3.95 3.96 2davA2 SER 6 HB3 0.01 0.01 -0.09 -0.04 3.93 3.82 2davA2 GLY 7 H 0.02 0.12 0.13 -0.55 8.43 8.15 2davA2 GLY 7 HA2 0.03 0.04 0.34 -0.51 4.01 3.91 2davA2 GLY 7 HA3 0.02 0.07 0.41 -0.51 4.01 4.00 2davA2 ILE 8 H 0.02 0.04 -0.03 -0.55 8.25 7.74 2davA2 ILE 8 HA 0.03 0.13 0.57 -0.75 4.18 4.15 2davA2 ILE 8 HB 0.02 0.01 -0.09 -0.04 1.89 1.78 2davA2 ILE 8 HG12 0.07 0.08 -0.27 -0.04 1.49 1.33 2davA2 ILE 8 HG13 0.02 -0.10 0.04 -0.04 1.21 1.13 2davA2 ILE 8 HG23 0.03 0.02 -0.10 -0.04 0.93 0.83 2davA2 ILE 8 HD13 0.04 0.02 -0.03 -0.04 0.88 0.86 2davA2 LEU 9 H 0.07 0.05 0.09 -0.55 8.37 8.03 2davA2 LEU 9 HA 0.07 0.24 0.87 -0.75 4.35 4.78 2davA2 LEU 9 HB2 0.13 -0.10 0.14 -0.04 1.64 1.76 2davA2 LEU 9 HB3 0.10 0.15 0.10 -0.04 1.64 1.95 2davA2 LEU 9 HG 0.11 0.04 -0.13 -0.04 1.64 1.61 2davA2 LEU 9 HD13 0.27 0.00 0.03 -0.04 0.93 1.20 2davA2 LEU 9 HD23 0.11 0.04 -0.16 -0.04 0.89 0.84 2davA2 PHE 10 H 0.20 0.03 0.11 -0.55 8.34 8.13 2davA2 PHE 10 HA 0.00 -0.03 0.49 -0.75 4.62 4.33 2davA2 PHE 10 HB2 -0.04 -0.10 0.12 -0.04 3.15 3.08 2davA2 PHE 10 HB3 -0.03 0.05 0.05 -0.04 3.06 3.08 2davA2 PHE 10 HD2 -0.00 -0.08 -0.11 -0.04 7.28 7.04 2davA2 PHE 10 HE2 0.01 -0.11 -0.07 -0.04 7.38 7.17 2davA2 PHE 10 HZ -0.09 -0.09 -0.08 -0.04 7.32 7.02 2davA2 ILE 11 H -0.20 -0.09 0.19 -0.55 8.25 7.60 2davA2 ILE 11 HA -0.06 0.11 0.48 -0.75 4.18 3.97 2davA2 ILE 11 HB -0.17 -0.20 -0.05 -0.04 1.89 1.43 2davA2 ILE 11 HG12 -0.05 -0.07 0.03 -0.04 1.49 1.36 2davA2 ILE 11 HG13 -0.05 -0.02 -0.05 -0.04 1.21 1.04 2davA2 ILE 11 HG23 -0.08 -0.01 -0.12 -0.04 0.93 0.67 2davA2 ILE 11 HD13 -0.02 0.05 -0.00 -0.04 0.88 0.87 2davA2 GLU 12 H -0.31 -0.01 0.09 -0.55 8.60 7.82 2davA2 GLU 12 HA -0.11 0.21 0.74 -0.75 4.29 4.37 2davA2 GLU 12 HB2 -0.14 -0.01 0.04 -0.04 2.09 1.94 2davA2 GLU 12 HB3 -0.18 -0.22 -0.04 -0.04 1.99 1.51 2davA2 GLU 12 HG2 -0.06 -0.02 -0.05 -0.04 2.34 2.16 2davA2 GLU 12 HG3 -0.06 0.02 0.13 -0.04 2.34 2.39 2davA2 LYS 13 H -0.05 0.17 0.19 -0.55 8.42 8.18 2davA2 LYS 13 HA 0.14 0.19 0.90 -0.75 4.32 4.80 2davA2 LYS 13 HB2 0.07 -0.04 -0.01 -0.04 1.87 1.85 2davA2 LYS 13 HB3 0.13 0.03 -0.08 -0.04 1.79 1.83 2davA2 LYS 13 HG2 0.53 0.01 -0.16 -0.04 1.46 1.80 2davA2 LYS 13 HG3 0.16 0.03 -0.56 -0.04 1.46 1.04 2davA2 LYS 13 HD2 0.11 -0.02 -0.07 -0.04 1.69 1.67 2davA2 LYS 13 HD3 0.15 0.03 -0.09 -0.04 1.68 1.73 2davA2 LYS 13 HE2 0.06 -0.07 -0.03 -0.04 2.99 2.91 2davA2 LYS 13 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.97 2davA2 PRO 14 HA 0.08 0.13 0.47 -0.51 4.44 4.61 2davA2 PRO 14 HB2 -0.73 -0.02 -0.01 -0.04 2.28 1.49 2davA2 PRO 14 HB3 0.09 -0.00 -0.16 -0.04 2.02 1.91 2davA2 PRO 14 HG2 -1.07 -0.00 -0.03 -0.04 2.03 0.89 2davA2 PRO 14 HG3 -0.56 0.01 -0.07 -0.04 2.03 1.37 2davA2 PRO 14 HD2 0.08 0.09 0.08 -0.04 3.68 3.90 2davA2 PRO 14 HD3 0.14 0.12 0.09 -0.04 3.65 3.96 2davA2 GLN 15 H 0.05 0.35 0.36 -0.55 8.47 8.69 2davA2 GLN 15 HA 0.06 -0.03 0.40 -0.75 4.36 4.04 2davA2 GLN 15 HB2 0.06 -0.05 0.25 -0.04 2.15 2.37 2davA2 GLN 15 HB3 0.06 0.08 0.10 -0.04 2.02 2.22 2davA2 GLN 15 HG2 0.03 0.08 0.19 -0.04 2.40 2.66 2davA2 GLN 15 HG3 0.03 -0.02 0.09 -0.04 2.39 2.45 2davA2 GLN 15 HE21 0.03 0.38 -0.06 -0.04 6.97 7.27 2davA2 GLN 15 HE22 0.04 -0.02 -0.11 -0.04 7.69 7.56 2davA2 GLY 16 H 0.13 0.03 0.32 -0.55 8.43 8.37 2davA2 GLY 16 HA2 0.35 -0.02 0.35 -0.51 4.01 4.18 2davA2 GLY 16 HA3 0.21 0.04 0.50 -0.51 4.01 4.25 2davA2 GLY 17 H 0.29 0.14 0.30 -0.55 8.43 8.62 2davA2 GLY 17 HA2 0.07 0.14 0.59 -0.51 4.01 4.30 2davA2 GLY 17 HA3 0.06 0.03 0.36 -0.51 4.01 3.95 2davA2 THR 18 H -0.02 0.23 0.12 -0.55 8.28 8.06 2davA2 THR 18 HA 0.01 0.28 0.99 -0.75 4.39 4.92 2davA2 THR 18 HB -0.18 -0.00 0.07 -0.04 4.32 4.17 2davA2 THR 18 HG23 -0.48 -0.02 -0.34 -0.04 1.22 0.33 2davA2 VAL 19 H 0.01 0.56 0.21 -0.55 8.24 8.46 2davA2 VAL 19 HA -0.07 0.15 0.92 -0.75 4.13 4.37 2davA2 VAL 19 HB -0.06 -0.03 -0.10 -0.04 2.12 1.88 2davA2 VAL 19 HG13 0.02 0.05 -0.10 -0.04 0.97 0.90 2davA2 VAL 19 HG23 -0.07 -0.03 -0.17 -0.04 0.95 0.65 2davA2 LYS 20 H -0.05 0.11 0.12 -0.55 8.42 8.05 2davA2 LYS 20 HA 0.04 0.09 0.55 -0.75 4.32 4.25 2davA2 LYS 20 HB2 -0.01 0.00 0.07 -0.04 1.87 1.89 2davA2 LYS 20 HB3 -0.01 -0.02 -0.02 -0.04 1.79 1.70 2davA2 LYS 20 HG2 0.01 -0.01 -0.04 -0.04 1.46 1.38 2davA2 LYS 20 HG3 0.02 0.02 0.03 -0.04 1.46 1.48 2davA2 LYS 20 HD2 0.07 0.12 -0.91 -0.04 1.69 0.93 2davA2 LYS 20 HD3 0.11 -0.02 -0.23 -0.04 1.68 1.51 2davA2 LYS 20 HE2 0.12 -0.02 -0.11 -0.04 2.99 2.93 2davA2 LYS 20 HE3 0.02 0.00 -0.05 -0.04 2.99 2.92 2davA2 VAL 21 H 0.04 0.55 0.30 -0.55 8.24 8.57 2davA2 VAL 21 HA -0.02 0.39 0.48 -0.75 4.13 4.23 2davA2 VAL 21 HB 0.02 -0.31 0.30 -0.04 2.12 2.09 2davA2 VAL 21 HG13 0.01 0.01 -0.06 -0.04 0.97 0.89 2davA2 VAL 21 HG23 0.04 0.05 -0.12 -0.04 0.95 0.88 2davA2 GLY 22 H -0.07 0.53 0.05 -0.55 8.43 8.40 2davA2 GLY 22 HA2 -0.05 -0.03 0.34 -0.51 4.01 3.76 2davA2 GLY 22 HA3 -0.03 0.15 0.70 -0.51 4.01 4.33 2davA2 GLU 23 H -0.05 0.36 -0.49 -0.55 8.60 7.88 2davA2 GLU 23 HA -0.05 0.12 0.48 -0.75 4.29 4.08 2davA2 GLU 23 HB2 -0.05 0.24 0.05 -0.04 2.09 2.29 2davA2 GLU 23 HB3 -0.06 -0.05 0.09 -0.04 1.99 1.93 2davA2 GLU 23 HG2 -0.03 0.02 -0.08 -0.04 2.34 2.20 2davA2 GLU 23 HG3 -0.04 -0.03 0.04 -0.04 2.34 2.27 2davA2 ASP 24 H -0.07 0.17 0.16 -0.55 8.40 8.11 2davA2 ASP 24 HA -0.08 0.48 1.08 -0.75 4.63 5.35 2davA2 ASP 24 HB2 -0.07 0.03 -0.07 -0.04 2.71 2.56 2davA2 ASP 24 HB3 -0.07 -0.02 -0.06 -0.04 2.70 2.51 2davA2 ILE 25 H -0.09 0.48 0.26 -0.55 8.25 8.35 2davA2 ILE 25 HA -0.17 0.20 0.96 -0.75 4.18 4.41 2davA2 ILE 25 HB -0.15 -0.03 -0.09 -0.04 1.89 1.58 2davA2 ILE 25 HG12 -0.94 0.02 -0.27 -0.04 1.49 0.26 2davA2 ILE 25 HG13 -0.39 -0.05 0.10 -0.04 1.21 0.83 2davA2 ILE 25 HG23 -0.08 0.01 -0.05 -0.04 0.93 0.78 2davA2 ILE 25 HD13 -0.28 -0.01 -0.16 -0.04 0.88 0.39 2davA2 THR 26 H -0.33 0.24 0.16 -0.55 8.28 7.80 2davA2 THR 26 HA -0.21 0.45 0.89 -0.75 4.39 4.76 2davA2 THR 26 HB -0.12 0.00 -0.07 -0.04 4.32 4.09 2davA2 THR 26 HG23 -0.05 0.02 -0.22 -0.04 1.22 0.93 2davA2 PHE 27 H 0.01 0.12 0.18 -0.55 8.34 8.10 2davA2 PHE 27 HA 0.00 0.25 0.89 -0.75 4.62 5.00 2davA2 PHE 27 HB2 0.06 -0.06 -0.03 -0.04 3.15 3.09 2davA2 PHE 27 HB3 0.07 0.01 -0.07 -0.04 3.06 3.03 2davA2 PHE 27 HD2 -0.09 0.10 -0.20 -0.04 7.28 7.06 2davA2 PHE 27 HE2 -0.02 -0.04 -0.12 -0.04 7.38 7.16 2davA2 PHE 27 HZ -0.10 -0.01 -0.13 -0.04 7.32 7.03 2davA2 ILE 28 H 0.18 0.18 0.13 -0.55 8.25 8.19 2davA2 ILE 28 HA 0.14 0.25 0.92 -0.75 4.18 4.73 2davA2 ILE 28 HB 0.03 0.01 0.05 -0.04 1.89 1.94 2davA2 ILE 28 HG12 0.02 -0.02 -0.27 -0.04 1.49 1.18 2davA2 ILE 28 HG13 -0.00 0.01 -0.10 -0.04 1.21 1.07 2davA2 ILE 28 HG23 -0.01 -0.00 -0.19 -0.04 0.93 0.68 2davA2 ILE 28 HD13 0.02 0.04 -0.22 -0.04 0.88 0.69 2davA2 ALA 29 H 0.12 0.47 0.11 -0.55 8.40 8.55 2davA2 ALA 29 HA -0.10 0.10 0.45 -0.75 4.34 4.03 2davA2 ALA 29 HB3 0.26 0.01 -0.13 -0.04 1.41 1.51 2davA2 LYS 30 H -0.37 0.19 0.02 -0.55 8.42 7.70 2davA2 LYS 30 HA -0.33 0.41 1.13 -0.75 4.32 4.77 2davA2 LYS 30 HB2 -0.21 -0.11 0.13 -0.04 1.87 1.64 2davA2 LYS 30 HB3 -0.19 0.02 0.02 -0.04 1.79 1.59 2davA2 LYS 30 HG2 -0.16 0.07 -0.09 -0.04 1.46 1.24 2davA2 LYS 30 HG3 -0.16 -0.04 -0.16 -0.04 1.46 1.07 2davA2 LYS 30 HD2 -0.11 -0.00 -0.06 -0.04 1.69 1.48 2davA2 LYS 30 HD3 -0.10 0.03 -0.10 -0.04 1.68 1.47 2davA2 LYS 30 HE2 -0.08 -0.01 -0.16 -0.04 2.99 2.70 2davA2 LYS 30 HE3 -0.10 -0.06 -0.12 -0.04 2.99 2.67 2davA2 VAL 31 H -0.21 0.55 0.32 -0.55 8.24 8.36 2davA2 VAL 31 HA -0.12 -0.09 0.86 -0.75 4.13 4.02 2davA2 VAL 31 HB 0.23 0.07 -0.20 -0.04 2.12 2.18 2davA2 VAL 31 HG13 0.06 0.01 -0.03 -0.04 0.97 0.98 2davA2 VAL 31 HG23 0.10 -0.01 -0.19 -0.04 0.95 0.81 2davA2 LYS 32 H 0.01 0.30 -0.09 -0.55 8.42 8.08 2davA2 LYS 32 HA 0.02 0.10 0.69 -0.75 4.32 4.37 2davA2 LYS 32 HB2 0.01 0.11 0.19 -0.04 1.87 2.15 2davA2 LYS 32 HB3 0.05 -0.09 0.21 -0.04 1.79 1.92 2davA2 LYS 32 HG2 0.04 -0.01 0.01 -0.04 1.46 1.46 2davA2 LYS 32 HG3 0.05 0.10 -0.06 -0.04 1.46 1.51 2davA2 LYS 32 HD2 -0.00 -0.08 0.05 -0.04 1.69 1.62 2davA2 LYS 32 HD3 0.01 -0.02 0.03 -0.04 1.68 1.65 2davA2 LYS 32 HE2 0.03 0.15 0.08 -0.04 2.99 3.21 2davA2 LYS 32 HE3 0.00 0.01 0.04 -0.04 2.99 3.00 2davA2 ALA 33 H 0.09 0.51 0.51 -0.55 8.40 8.96 2davA2 ALA 33 HA -0.04 0.07 0.97 -0.75 4.34 4.59 2davA2 ALA 33 HB3 0.11 -0.02 0.02 -0.04 1.41 1.49 2davA2 GLU 34 H 0.37 0.09 0.10 -0.55 8.60 8.61 2davA2 GLU 34 HA 0.14 0.28 0.92 -0.75 4.29 4.87 2davA2 GLU 34 HB2 0.15 -0.04 0.14 -0.04 2.09 2.30 2davA2 GLU 34 HB3 0.10 0.02 0.19 -0.04 1.99 2.25 2davA2 GLU 34 HG2 0.10 0.12 -0.14 -0.04 2.34 2.37 2davA2 GLU 34 HG3 0.15 -0.07 -0.35 -0.04 2.34 2.03 2davA2 ASP 35 H 0.23 0.31 -0.05 -0.55 8.40 8.34 2davA2 ASP 35 HA 0.11 0.10 0.48 -0.75 4.63 4.56 2davA2 ASP 35 HB2 0.14 0.16 -0.28 -0.04 2.71 2.70 2davA2 ASP 35 HB3 0.22 0.03 -0.06 -0.04 2.70 2.84 2davA2 LEU 36 H 0.07 0.04 0.21 -0.55 8.37 8.13 2davA2 LEU 36 HA -0.09 0.27 0.92 -0.75 4.35 4.69 2davA2 LEU 36 HB2 0.03 0.01 0.02 -0.04 1.64 1.66 2davA2 LEU 36 HB3 0.03 0.03 0.06 -0.04 1.64 1.71 2davA2 LEU 36 HG 0.08 -0.03 -0.05 -0.04 1.64 1.60 2davA2 LEU 36 HD13 0.08 0.02 -0.03 -0.04 0.93 0.96 2davA2 LEU 36 HD23 0.20 0.04 -0.25 -0.04 0.89 0.84 2davA2 LEU 37 H 0.03 -0.08 0.17 -0.55 8.37 7.95 2davA2 LEU 37 HA 0.01 0.14 0.47 -0.75 4.35 4.21 2davA2 LEU 37 HB2 0.02 -0.05 0.11 -0.04 1.64 1.68 2davA2 LEU 37 HB3 0.01 0.06 0.05 -0.04 1.64 1.72 2davA2 LEU 37 HG 0.01 0.05 0.04 -0.04 1.64 1.71 2davA2 LEU 37 HD13 0.02 -0.02 0.01 -0.04 0.93 0.90 2davA2 LEU 37 HD23 0.01 0.01 0.03 -0.04 0.89 0.91 2davA2 ARG 38 H 0.06 -0.06 -0.30 -0.55 8.46 7.60 2davA2 ARG 38 HA 0.03 0.22 0.86 -0.75 4.34 4.70 2davA2 ARG 38 HB2 0.11 -0.06 -0.06 -0.04 1.90 1.85 2davA2 ARG 38 HB3 0.02 0.04 -0.02 -0.04 1.80 1.80 2davA2 ARG 38 HG2 0.01 -0.17 -0.17 -0.04 1.67 1.30 2davA2 ARG 38 HG3 -0.05 0.01 -0.06 -0.04 1.67 1.54 2davA2 ARG 38 HD2 -0.04 0.02 -0.05 -0.04 3.22 3.10 2davA2 ARG 38 HD3 -0.01 0.11 -0.12 -0.04 3.22 3.17 2davA2 LYS 39 H 0.04 0.22 0.08 -0.55 8.42 8.20 2davA2 LYS 39 HA -0.22 0.19 0.89 -0.75 4.32 4.42 2davA2 LYS 39 HB2 0.02 0.03 -0.13 -0.04 1.87 1.75 2davA2 LYS 39 HB3 0.00 -0.03 0.05 -0.04 1.79 1.77 2davA2 LYS 39 HG2 -0.07 0.27 -0.35 -0.04 1.46 1.27 2davA2 LYS 39 HG3 -0.02 -0.07 -0.04 -0.04 1.46 1.29 2davA2 LYS 39 HD2 0.06 -0.03 -0.06 -0.04 1.69 1.63 2davA2 LYS 39 HD3 0.13 -0.00 -0.07 -0.04 1.68 1.69 2davA2 LYS 39 HE2 0.32 -0.05 -0.08 -0.04 2.99 3.13 2davA2 LYS 39 HE3 0.10 0.02 -0.07 -0.04 2.99 3.00 2davA2 PRO 40 HA 0.07 0.15 0.44 -0.51 4.44 4.59 2davA2 PRO 40 HB2 -0.04 0.04 -0.16 -0.04 2.28 2.09 2davA2 PRO 40 HB3 -0.15 -0.03 -0.02 -0.04 2.02 1.78 2davA2 PRO 40 HG2 -0.37 0.02 -0.06 -0.04 2.03 1.58 2davA2 PRO 40 HG3 -0.66 0.03 -0.05 -0.04 2.03 1.31 2davA2 PRO 40 HD2 -1.59 0.10 0.17 -0.04 3.68 2.32 2davA2 PRO 40 HD3 -0.74 0.13 0.07 -0.04 3.65 3.07 2davA2 THR 41 H -0.04 0.28 0.18 -0.55 8.28 8.15 2davA2 THR 41 HA -0.24 0.16 0.88 -0.75 4.39 4.44 2davA2 THR 41 HB -0.05 -0.02 0.09 -0.04 4.32 4.30 2davA2 THR 41 HG23 -0.07 -0.02 -0.07 -0.04 1.22 1.02 2davA2 ILE 42 H -0.38 0.20 0.13 -0.55 8.25 7.65 2davA2 ILE 42 HA -0.24 0.35 1.02 -0.75 4.18 4.56 2davA2 ILE 42 HB -0.64 -0.00 -0.14 -0.04 1.89 1.06 2davA2 ILE 42 HG12 -1.00 -0.05 -0.39 -0.04 1.49 0.01 2davA2 ILE 42 HG13 -0.43 -0.01 -0.17 -0.04 1.21 0.55 2davA2 ILE 42 HG23 -0.32 -0.01 0.02 -0.04 0.93 0.57 2davA2 ILE 42 HD13 -0.34 0.00 -0.18 -0.04 0.88 0.32 2davA2 LYS 43 H -0.18 0.48 0.26 -0.55 8.42 8.43 2davA2 LYS 43 HA -0.07 0.15 1.02 -0.75 4.32 4.66 2davA2 LYS 43 HB2 -0.03 0.04 -0.02 -0.04 1.87 1.82 2davA2 LYS 43 HB3 0.08 -0.02 0.19 -0.04 1.79 2.00 2davA2 LYS 43 HG2 -0.23 0.02 -0.06 -0.04 1.46 1.16 2davA2 LYS 43 HG3 -0.73 0.02 -0.13 -0.04 1.46 0.58 2davA2 LYS 43 HD2 -0.19 -0.07 0.03 -0.04 1.69 1.41 2davA2 LYS 43 HD3 -0.08 0.05 0.04 -0.04 1.68 1.65 2davA2 LYS 43 HE2 0.00 0.02 -0.02 -0.04 2.99 2.94 2davA2 LYS 43 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 2davA2 TRP 44 H 0.22 0.15 0.15 -0.55 7.97 7.94 2davA2 TRP 44 HA 0.07 0.19 0.79 -0.75 4.62 4.91 2davA2 TRP 44 HB2 -0.02 -0.10 0.06 -0.04 3.23 3.13 2davA2 TRP 44 HB3 0.14 0.07 -0.04 -0.04 3.23 3.36 2davA2 TRP 44 HD1 -0.02 0.01 0.01 -0.04 7.22 7.18 2davA2 TRP 44 HE1 0.07 0.07 -0.10 -0.04 10.20 10.19 2davA2 TRP 44 HE3 0.40 0.02 -0.13 -0.04 7.59 7.84 2davA2 TRP 44 HZ2 0.21 0.03 -0.47 -0.04 7.44 7.17 2davA2 TRP 44 HZ3 -0.26 0.01 -0.17 -0.04 7.13 6.68 2davA2 TRP 44 HH2 0.10 0.02 -0.37 -0.04 7.19 6.90 2davA2 PHE 45 H 0.21 0.60 0.41 -0.55 8.34 9.01 2davA2 PHE 45 HA -0.01 -0.10 1.09 -0.75 4.62 4.84 2davA2 PHE 45 HB2 -0.07 0.15 0.13 -0.04 3.15 3.32 2davA2 PHE 45 HB3 -0.09 0.14 -0.05 -0.04 3.06 3.01 2davA2 PHE 45 HD2 -0.02 0.14 -0.09 -0.04 7.28 7.26 2davA2 PHE 45 HE2 -0.00 -0.01 -0.05 -0.04 7.38 7.28 2davA2 PHE 45 HZ 0.00 -0.01 -0.05 -0.04 7.32 7.22 2davA2 LYS 46 H 0.05 0.79 0.27 -0.55 8.42 8.98 2davA2 LYS 46 HA -0.43 0.23 0.97 -0.75 4.32 4.33 2davA2 LYS 46 HB2 -0.60 -0.03 -0.20 -0.04 1.87 1.00 2davA2 LYS 46 HB3 -0.22 -0.08 -0.14 -0.04 1.79 1.31 2davA2 LYS 46 HG2 -0.30 0.01 -0.14 -0.04 1.46 0.99 2davA2 LYS 46 HG3 -0.20 -0.05 -0.28 -0.04 1.46 0.90 2davA2 LYS 46 HD2 -0.52 0.13 0.02 -0.04 1.69 1.28 2davA2 LYS 46 HD3 -0.92 0.03 -0.18 -0.04 1.68 0.57 2davA2 LYS 46 HE2 0.07 -0.20 -0.58 -0.04 2.99 2.24 2davA2 LYS 46 HE3 -0.01 0.25 -0.39 -0.04 2.99 2.79 2davA2 GLY 47 H -0.20 0.53 0.26 -0.55 8.43 8.48 2davA2 GLY 47 HA2 -0.08 -0.02 0.42 -0.51 4.01 3.81 2davA2 GLY 47 HA3 -0.07 -0.09 0.52 -0.51 4.01 3.86 2davA2 LYS 48 H -0.07 -0.04 0.26 -0.55 8.42 8.01 2davA2 LYS 48 HA -0.37 0.24 0.85 -0.75 4.32 4.29 2davA2 LYS 48 HB2 -0.25 0.02 0.05 -0.04 1.87 1.64 2davA2 LYS 48 HB3 -0.25 -0.12 0.19 -0.04 1.79 1.57 2davA2 LYS 48 HG2 -2.67 -0.01 -0.17 -0.04 1.46 -1.44 2davA2 LYS 48 HG3 -0.93 0.05 0.00 -0.04 1.46 0.54 2davA2 LYS 48 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.60 2davA2 LYS 48 HD3 -0.25 0.00 -0.02 -0.04 1.68 1.37 2davA2 LYS 48 HE2 -0.26 0.01 -0.01 -0.04 2.99 2.69 2davA2 LYS 48 HE3 -0.26 0.02 -0.01 -0.04 2.99 2.71 2davA2 TRP 49 H 0.07 -0.12 0.23 -0.55 7.97 7.60 2davA2 TRP 49 HA -0.06 0.26 0.88 -0.75 4.62 4.95 2davA2 TRP 49 HB2 -0.02 -0.03 0.04 -0.04 3.23 3.18 2davA2 TRP 49 HB3 -0.02 0.03 0.06 -0.04 3.23 3.25 2davA2 TRP 49 HD1 -0.03 -0.04 0.08 -0.04 7.22 7.18 2davA2 TRP 49 HE1 -0.03 0.01 -0.01 -0.04 10.20 10.14 2davA2 TRP 49 HE3 -0.06 0.01 -0.01 -0.04 7.59 7.49 2davA2 TRP 49 HZ2 -0.03 -0.00 -0.02 -0.04 7.44 7.34 2davA2 TRP 49 HZ3 -0.05 0.00 -0.02 -0.04 7.13 7.02 2davA2 TRP 49 HH2 -0.04 0.00 -0.02 -0.04 7.19 7.09 2davA2 MET 50 H 0.17 -0.18 0.18 -0.55 8.47 8.09 2davA2 MET 50 HA 0.09 -0.04 0.39 -0.75 4.52 4.21 2davA2 MET 50 HB2 0.03 -0.11 0.15 -0.04 2.15 2.18 2davA2 MET 50 HB3 -0.03 0.16 0.00 -0.04 2.03 2.12 2davA2 MET 50 HG2 -0.04 0.02 -0.12 -0.04 2.63 2.46 2davA2 MET 50 HG3 -0.01 -0.02 0.01 -0.04 2.56 2.50 2davA2 MET 50 HE3 -0.24 -0.01 -0.22 -0.04 2.10 1.59 2davA2 ASP 51 H 0.09 0.12 0.24 -0.55 8.40 8.30 2davA2 ASP 51 HA 0.13 0.12 1.08 -0.75 4.63 5.21 2davA2 ASP 51 HB2 0.40 0.18 0.08 -0.04 2.71 3.33 2davA2 ASP 51 HB3 0.10 -0.02 0.18 -0.04 2.70 2.92 2davA2 LEU 52 H -0.12 0.41 0.26 -0.55 8.37 8.37 2davA2 LEU 52 HA -0.07 0.11 0.52 -0.75 4.35 4.15 2davA2 LEU 52 HB2 0.05 0.07 -0.06 -0.04 1.64 1.67 2davA2 LEU 52 HB3 -0.01 -0.01 -0.07 -0.04 1.64 1.51 2davA2 LEU 52 HG -0.08 -0.04 -0.33 -0.04 1.64 1.15 2davA2 LEU 52 HD13 0.11 -0.00 -0.26 -0.04 0.93 0.73 2davA2 LEU 52 HD23 -0.22 0.01 -0.23 -0.04 0.89 0.42 2davA2 ALA 53 H -0.16 0.31 0.08 -0.55 8.40 8.08 2davA2 ALA 53 HA 0.00 0.05 0.38 -0.75 4.34 4.01 2davA2 ALA 53 HB3 -0.11 0.04 0.09 -0.04 1.41 1.38 2davA2 SER 54 H -0.04 0.06 -0.69 -0.55 8.46 7.24 2davA2 SER 54 HA 0.00 0.19 0.67 -0.75 4.49 4.60 2davA2 SER 54 HB2 0.01 -0.04 0.00 -0.04 3.95 3.89 2davA2 SER 54 HB3 0.00 0.06 0.01 -0.04 3.93 3.96 2davA2 LYS 55 H -0.02 0.13 -0.17 -0.55 8.42 7.80 2davA2 LYS 55 HA -0.00 0.06 0.50 -0.75 4.32 4.13 2davA2 LYS 55 HB2 -0.05 0.00 0.14 -0.04 1.87 1.93 2davA2 LYS 55 HB3 -0.04 -0.08 0.02 -0.04 1.79 1.65 2davA2 LYS 55 HG2 -0.05 0.21 0.12 -0.04 1.46 1.70 2davA2 LYS 55 HG3 -0.13 -0.06 -0.08 -0.04 1.46 1.15 2davA2 LYS 55 HD2 -0.07 -0.04 -0.00 -0.04 1.69 1.54 2davA2 LYS 55 HD3 -0.03 0.04 -0.06 -0.04 1.68 1.59 2davA2 LYS 55 HE2 -0.04 -0.00 -0.03 -0.04 2.99 2.88 2davA2 LYS 55 HE3 -0.10 -0.02 -0.07 -0.04 2.99 2.76 2davA2 ALA 56 H 0.00 0.43 -0.25 -0.55 8.40 8.03 2davA2 ALA 56 HA 0.04 -0.08 0.18 -0.75 4.34 3.72 2davA2 ALA 56 HB3 0.01 -0.02 -0.00 -0.04 1.41 1.35 2davA2 GLY 57 H 0.06 0.17 0.30 -0.55 8.43 8.42 2davA2 GLY 57 HA2 0.03 0.09 0.63 -0.51 4.01 4.26 2davA2 GLY 57 HA3 0.05 0.00 0.36 -0.51 4.01 3.91 2davA2 LYS 58 H 0.10 0.05 0.27 -0.55 8.42 8.29 2davA2 LYS 58 HA 0.03 0.27 1.00 -0.75 4.32 4.87 2davA2 LYS 58 HB2 0.08 0.01 0.02 -0.04 1.87 1.93 2davA2 LYS 58 HB3 0.16 -0.03 0.11 -0.04 1.79 1.99 2davA2 LYS 58 HG2 -0.00 0.01 0.03 -0.04 1.46 1.46 2davA2 LYS 58 HG3 0.03 0.03 0.03 -0.04 1.46 1.50 2davA2 LYS 58 HD2 0.09 -0.01 -0.04 -0.04 1.69 1.68 2davA2 LYS 58 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.63 2davA2 LYS 58 HE2 0.04 0.02 -0.00 -0.04 2.99 3.01 2davA2 LYS 58 HE3 0.09 -0.01 0.01 -0.04 2.99 3.03 2davA2 HIS 59 H 0.25 0.06 0.23 -0.55 8.41 8.41 2davA2 HIS 59 HA 0.03 0.14 0.50 -0.75 4.63 4.54 2davA2 HIS 59 HB2 0.16 -0.06 0.15 -0.04 3.26 3.48 2davA2 HIS 59 HB3 0.21 0.08 0.08 -0.04 3.20 3.52 2davA2 HIS 59 HD2 0.05 -0.06 0.01 -0.04 6.97 6.92 2davA2 HIS 59 HE1 -0.01 -0.03 0.05 -0.04 7.75 7.72 2davA2 LEU 60 H 0.14 -0.04 -0.24 -0.55 8.37 7.69 2davA2 LEU 60 HA 0.12 0.15 0.88 -0.75 4.35 4.75 2davA2 LEU 60 HB2 0.30 0.06 -0.20 -0.04 1.64 1.76 2davA2 LEU 60 HB3 0.12 0.02 -0.23 -0.04 1.64 1.51 2davA2 LEU 60 HG 0.02 0.04 -0.36 -0.04 1.64 1.29 2davA2 LEU 60 HD13 0.12 0.01 -0.20 -0.04 0.93 0.81 2davA2 LEU 60 HD23 0.01 -0.03 -0.30 -0.04 0.89 0.53 2davA2 GLN 61 H 0.01 0.80 0.22 -0.55 8.47 8.96 2davA2 GLN 61 HA 0.00 0.06 0.71 -0.75 4.36 4.38 2davA2 GLN 61 HB2 -0.01 -0.03 0.03 -0.04 2.15 2.09 2davA2 GLN 61 HB3 0.00 0.06 -0.00 -0.04 2.02 2.04 2davA2 GLN 61 HG2 0.02 -0.07 -1.01 -0.04 2.40 1.30 2davA2 GLN 61 HG3 0.00 -0.02 -0.17 -0.04 2.39 2.15 2davA2 GLN 61 HE21 0.03 0.30 0.21 -0.04 6.97 7.46 2davA2 GLN 61 HE22 0.02 -0.01 0.02 -0.04 7.69 7.68 2davA2 LEU 62 H -0.02 0.16 0.12 -0.55 8.37 8.09 2davA2 LEU 62 HA -0.15 0.07 0.83 -0.75 4.35 4.35 2davA2 LEU 62 HB2 0.04 0.03 0.05 -0.04 1.64 1.71 2davA2 LEU 62 HB3 0.01 0.07 0.17 -0.04 1.64 1.85 2davA2 LEU 62 HG -0.04 -0.02 -0.01 -0.04 1.64 1.52 2davA2 LEU 62 HD13 0.11 0.01 0.02 -0.04 0.93 1.03 2davA2 LEU 62 HD23 -0.45 -0.01 -0.14 -0.04 0.89 0.25 2davA2 LYS 63 H 0.07 0.67 0.39 -0.55 8.42 8.99 2davA2 LYS 63 HA 0.09 0.17 0.81 -0.75 4.32 4.64 2davA2 LYS 63 HB2 0.04 -0.02 -0.27 -0.04 1.87 1.58 2davA2 LYS 63 HB3 0.10 -0.08 -0.04 -0.04 1.79 1.73 2davA2 LYS 63 HG2 0.05 -0.02 -0.07 -0.04 1.46 1.38 2davA2 LYS 63 HG3 0.08 -0.03 0.10 -0.04 1.46 1.57 2davA2 LYS 63 HD2 0.04 0.09 0.06 -0.04 1.69 1.83 2davA2 LYS 63 HD3 0.02 -0.02 -0.14 -0.04 1.68 1.50 2davA2 LYS 63 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.96 2davA2 LYS 63 HE3 0.02 0.02 -0.02 -0.04 2.99 2.96 2davA2 GLU 64 H 0.15 0.27 0.20 -0.55 8.60 8.68 2davA2 GLU 64 HA 0.42 0.16 0.84 -0.75 4.29 4.95 2davA2 GLU 64 HB2 0.38 0.05 -0.01 -0.04 2.09 2.46 2davA2 GLU 64 HB3 0.22 -0.01 -0.01 -0.04 1.99 2.15 2davA2 GLU 64 HG2 0.66 -0.01 -0.10 -0.04 2.34 2.85 2davA2 GLU 64 HG3 0.32 0.03 -0.07 -0.04 2.34 2.58 2davA2 THR 65 H 0.22 0.40 0.22 -0.55 8.28 8.57 2davA2 THR 65 HA 0.16 0.15 0.80 -0.75 4.39 4.75 2davA2 THR 65 HB 0.07 0.03 -0.14 -0.04 4.32 4.25 2davA2 THR 65 HG23 -0.00 0.07 -0.05 -0.04 1.22 1.19 2davA2 PHE 66 H 0.12 0.23 0.22 -0.55 8.34 8.35 2davA2 PHE 66 HA -0.45 0.17 1.05 -0.75 4.62 4.64 2davA2 PHE 66 HB2 -0.39 0.06 -0.06 -0.04 3.15 2.72 2davA2 PHE 66 HB3 -0.13 0.01 0.08 -0.04 3.06 2.98 2davA2 PHE 66 HD2 -1.26 0.01 -0.14 -0.04 7.28 5.85 2davA2 PHE 66 HE2 -0.20 0.02 -0.12 -0.04 7.38 7.03 2davA2 PHE 66 HZ -0.09 0.04 -0.06 -0.04 7.32 7.16 2davA2 GLU 67 H -0.92 0.52 0.15 -0.55 8.60 7.81 2davA2 GLU 67 HA -0.44 0.18 1.03 -0.75 4.29 4.31 2davA2 GLU 67 HB2 -0.28 0.27 0.22 -0.04 2.09 2.27 2davA2 GLU 67 HB3 -0.14 -0.16 0.12 -0.04 1.99 1.78 2davA2 GLU 67 HG2 -0.07 0.05 0.02 -0.04 2.34 2.30 2davA2 GLU 67 HG3 -0.15 0.02 -0.19 -0.04 2.34 1.98 2davA2 ARG 68 H -0.89 0.30 0.07 -0.55 8.46 7.38 2davA2 ARG 68 HA -0.44 0.10 0.44 -0.75 4.34 3.68 2davA2 ARG 68 HB2 -0.15 0.07 -0.01 -0.04 1.90 1.78 2davA2 ARG 68 HB3 0.09 0.05 0.08 -0.04 1.80 1.98 2davA2 ARG 68 HG2 -0.72 -0.14 0.12 -0.04 1.67 0.89 2davA2 ARG 68 HG3 -0.26 0.07 0.01 -0.04 1.67 1.45 2davA2 ARG 68 HD2 0.02 0.05 0.02 -0.04 3.22 3.27 2davA2 ARG 68 HD3 -0.30 -0.06 0.01 -0.04 3.22 2.83 2davA2 HIS 69 H -0.63 0.04 -0.26 -0.55 8.41 7.02 2davA2 HIS 69 HA -0.09 0.09 0.34 -0.75 4.63 4.22 2davA2 HIS 69 HB2 -0.13 -0.00 -0.01 -0.04 3.26 3.07 2davA2 HIS 69 HB3 -0.08 0.06 0.04 -0.04 3.20 3.18 2davA2 HIS 69 HD2 -0.06 0.04 0.02 -0.04 6.97 6.93 2davA2 HIS 69 HE1 -0.12 0.05 0.07 -0.04 7.75 7.71 2davA2 SER 70 H -0.10 0.11 -0.32 -0.55 8.46 7.60 2davA2 SER 70 HA -0.02 0.24 0.87 -0.75 4.49 4.82 2davA2 SER 70 HB2 -0.07 -0.05 -0.01 -0.04 3.95 3.78 2davA2 SER 70 HB3 -0.04 0.03 0.08 -0.04 3.93 3.96 2davA2 ARG 71 H -0.17 0.04 -0.09 -0.55 8.46 7.68 2davA2 ARG 71 HA 0.05 -0.09 0.32 -0.75 4.34 3.87 2davA2 ARG 71 HB2 0.06 0.23 0.04 -0.04 1.90 2.18 2davA2 ARG 71 HB3 0.15 0.03 0.22 -0.04 1.80 2.16 2davA2 ARG 71 HG2 0.11 -0.04 0.02 -0.04 1.67 1.72 2davA2 ARG 71 HG3 0.04 0.05 -0.20 -0.04 1.67 1.51 2davA2 ARG 71 HD2 0.10 0.05 -0.01 -0.04 3.22 3.32 2davA2 ARG 71 HD3 0.14 -0.12 -0.14 -0.04 3.22 3.06 2davA2 VAL 72 H -0.26 0.36 0.12 -0.55 8.24 7.90 2davA2 VAL 72 HA 0.10 0.19 1.00 -0.75 4.13 4.66 2davA2 VAL 72 HB -0.10 -0.09 -0.04 -0.04 2.12 1.84 2davA2 VAL 72 HG13 -0.08 -0.01 -0.06 -0.04 0.97 0.78 2davA2 VAL 72 HG23 -0.02 0.05 -0.32 -0.04 0.95 0.62 2davA2 TYR 73 H 0.21 0.45 0.32 -0.55 8.29 8.72 2davA2 TYR 73 HA -0.03 0.14 1.09 -0.75 4.56 5.01 2davA2 TYR 73 HB2 -0.20 -0.04 0.11 -0.04 3.06 2.90 2davA2 TYR 73 HB3 -0.24 0.07 0.05 -0.04 2.98 2.82 2davA2 TYR 73 HD2 0.17 0.03 -0.07 -0.04 7.15 7.23 2davA2 TYR 73 HE2 -0.08 0.04 -0.05 -0.04 6.85 6.71 2davA2 THR 74 H -0.16 0.75 0.31 -0.55 8.28 8.64 2davA2 THR 74 HA -0.35 0.24 1.04 -0.75 4.39 4.57 2davA2 THR 74 HB -0.08 -0.04 0.08 -0.04 4.32 4.24 2davA2 THR 74 HG23 -0.04 0.01 -0.25 -0.04 1.22 0.90 2davA2 PHE 75 H -0.34 0.81 0.31 -0.55 8.34 8.57 2davA2 PHE 75 HA 0.21 0.16 1.04 -0.75 4.62 5.28 2davA2 PHE 75 HB2 0.32 -0.04 0.02 -0.04 3.15 3.41 2davA2 PHE 75 HB3 0.37 0.09 0.15 -0.04 3.06 3.63 2davA2 PHE 75 HD2 0.16 -0.01 -0.09 -0.04 7.28 7.30 2davA2 PHE 75 HE2 0.14 0.01 -0.18 -0.04 7.38 7.31 2davA2 PHE 75 HZ -0.09 -0.01 -0.20 -0.04 7.32 6.99 2davA2 GLU 76 H 0.34 0.72 0.33 -0.55 8.60 9.46 2davA2 GLU 76 HA 0.29 0.38 0.94 -0.75 4.29 5.14 2davA2 GLU 76 HB2 0.07 -0.07 -0.06 -0.04 2.09 2.00 2davA2 GLU 76 HB3 0.05 0.01 0.05 -0.04 1.99 2.07 2davA2 GLU 76 HG2 0.08 0.04 -0.19 -0.04 2.34 2.23 2davA2 GLU 76 HG3 0.13 -0.12 -0.73 -0.04 2.34 1.58 2davA2 MET 77 H -0.05 0.21 0.17 -0.55 8.47 8.25 2davA2 MET 77 HA -0.42 0.15 0.95 -0.75 4.52 4.44 2davA2 MET 77 HB2 -2.56 0.03 -0.18 -0.04 2.15 -0.60 2davA2 MET 77 HB3 -0.45 -0.07 0.10 -0.04 2.03 1.58 2davA2 MET 77 HG2 -0.12 0.01 -0.29 -0.04 2.63 2.20 2davA2 MET 77 HG3 -0.55 0.02 -0.17 -0.04 2.56 1.83 2davA2 MET 77 HE3 0.15 -0.00 -0.12 -0.04 2.10 2.08 2davA2 GLN 78 H -0.11 0.52 0.22 -0.55 8.47 8.56 2davA2 GLN 78 HA -0.07 0.18 0.77 -0.75 4.36 4.48 2davA2 GLN 78 HB2 -0.04 -0.03 0.05 -0.04 2.15 2.09 2davA2 GLN 78 HB3 -0.03 -0.03 0.12 -0.04 2.02 2.03 2davA2 GLN 78 HG2 -0.05 0.01 -0.18 -0.04 2.40 2.14 2davA2 GLN 78 HG3 -0.05 -0.04 -0.12 -0.04 2.39 2.13 2davA2 GLN 78 HE21 -0.02 -0.02 -0.10 -0.04 6.97 6.79 2davA2 GLN 78 HE22 -0.02 0.00 -0.08 -0.04 7.69 7.55 2davA2 ILE 79 H -0.03 0.83 0.37 -0.55 8.25 8.87 2davA2 ILE 79 HA 0.11 0.09 0.96 -0.75 4.18 4.58 2davA2 ILE 79 HB 0.08 -0.09 0.20 -0.04 1.89 2.04 2davA2 ILE 79 HG12 0.20 -0.04 -0.28 -0.04 1.49 1.33 2davA2 ILE 79 HG13 0.24 0.10 -0.13 -0.04 1.21 1.38 2davA2 ILE 79 HG23 0.22 0.03 -0.17 -0.04 0.93 0.97 2davA2 ILE 79 HD13 0.53 -0.01 -0.11 -0.04 0.88 1.24 2davA2 ILE 80 H 0.02 0.28 0.10 -0.55 8.25 8.10 2davA2 ILE 80 HA -0.08 0.03 0.72 -0.75 4.18 4.10 2davA2 ILE 80 HB -0.11 0.06 0.02 -0.04 1.89 1.82 2davA2 ILE 80 HG12 -0.05 0.00 -0.10 -0.04 1.49 1.31 2davA2 ILE 80 HG13 -0.04 -0.11 -0.27 -0.04 1.21 0.74 2davA2 ILE 80 HG23 -0.11 -0.04 -0.00 -0.04 0.93 0.74 2davA2 ILE 80 HD13 0.00 0.06 -0.43 -0.04 0.88 0.47 2davA2 LYS 81 H -0.12 0.23 0.08 -0.55 8.42 8.06 2davA2 LYS 81 HA -0.11 0.03 0.29 -0.75 4.32 3.78 2davA2 LYS 81 HB2 -0.40 0.11 -0.04 -0.04 1.87 1.50 2davA2 LYS 81 HB3 -0.04 -0.08 0.19 -0.04 1.79 1.82 2davA2 LYS 81 HG2 -0.14 0.14 0.09 -0.04 1.46 1.52 2davA2 LYS 81 HG3 -0.31 -0.02 -0.14 -0.04 1.46 0.96 2davA2 LYS 81 HD2 -0.27 -0.04 0.01 -0.04 1.69 1.35 2davA2 LYS 81 HD3 -0.08 0.00 0.04 -0.04 1.68 1.60 2davA2 LYS 81 HE2 -0.11 0.02 0.00 -0.04 2.99 2.86 2davA2 LYS 81 HE3 -0.24 0.01 -0.04 -0.04 2.99 2.68 2davA2 ALA 82 H -0.19 0.46 -0.25 -0.55 8.40 7.87 2davA2 ALA 82 HA -1.19 0.02 0.25 -0.75 4.34 2.67 2davA2 ALA 82 HB3 -0.14 0.03 -0.08 -0.04 1.41 1.19 2davA2 LYS 83 H -1.42 0.13 0.23 -0.55 8.42 6.80 2davA2 LYS 83 HA -0.03 0.15 0.69 -0.75 4.32 4.38 2davA2 LYS 83 HB2 0.38 -0.14 0.08 -0.04 1.87 2.16 2davA2 LYS 83 HB3 0.10 -0.01 0.17 -0.04 1.79 2.01 2davA2 LYS 83 HG2 0.02 0.11 0.08 -0.04 1.46 1.63 2davA2 LYS 83 HG3 -0.15 0.08 0.19 -0.04 1.46 1.55 2davA2 LYS 83 HD2 0.31 -0.06 0.03 -0.04 1.69 1.93 2davA2 LYS 83 HD3 0.03 -0.01 0.05 -0.04 1.68 1.71 2davA2 LYS 83 HE2 -0.69 0.08 0.06 -0.04 2.99 2.40 2davA2 LYS 83 HE3 0.09 -0.00 0.04 -0.04 2.99 3.07 2davA2 ASP 84 H 0.08 0.21 0.15 -0.55 8.40 8.29 2davA2 ASP 84 HA 0.11 0.11 0.31 -0.75 4.63 4.41 2davA2 ASP 84 HB2 0.07 0.06 0.10 -0.04 2.71 2.90 2davA2 ASP 84 HB3 0.06 -0.01 0.12 -0.04 2.70 2.84 2davA2 ASN 85 H 0.22 -0.04 -0.66 -0.55 8.53 7.51 2davA2 ASN 85 HA 0.10 0.18 0.56 -0.75 4.76 4.86 2davA2 ASN 85 HB2 0.08 0.01 0.03 -0.04 2.88 2.96 2davA2 ASN 85 HB3 0.18 -0.06 0.00 -0.04 2.79 2.88 2davA2 ASN 85 HD21 0.03 0.01 0.08 -0.04 7.03 7.11 2davA2 ASN 85 HD22 -0.03 -0.03 -0.00 -0.04 7.74 7.64 2davA2 PHE 86 H 0.55 0.45 -0.27 -0.55 8.34 8.51 2davA2 PHE 86 HA 0.11 0.04 0.34 -0.75 4.62 4.36 2davA2 PHE 86 HB2 0.13 0.21 -0.03 -0.04 3.15 3.42 2davA2 PHE 86 HB3 0.23 -0.02 -0.05 -0.04 3.06 3.18 2davA2 PHE 86 HD2 0.13 -0.05 -0.03 -0.04 7.28 7.29 2davA2 PHE 86 HE2 0.06 0.02 -0.06 -0.04 7.38 7.37 2davA2 PHE 86 HZ 0.09 0.01 -0.08 -0.04 7.32 7.30 2davA2 ALA 87 H 0.24 0.07 -0.70 -0.55 8.40 7.46 2davA2 ALA 87 HA 0.25 0.24 0.42 -0.75 4.34 4.50 2davA2 ALA 87 HB3 0.15 -0.05 0.07 -0.04 1.41 1.53 2davA2 GLY 88 H 0.17 0.67 0.37 -0.55 8.43 9.10 2davA2 GLY 88 HA2 0.07 -0.02 0.32 -0.51 4.01 3.88 2davA2 GLY 88 HA3 0.07 0.14 0.89 -0.51 4.01 4.59 2davA2 ASN 89 H 0.00 0.14 0.22 -0.55 8.53 8.34 2davA2 ASN 89 HA 0.04 0.19 1.17 -0.75 4.76 5.41 2davA2 ASN 89 HB2 -0.02 -0.03 0.04 -0.04 2.88 2.83 2davA2 ASN 89 HB3 -0.06 -0.03 0.17 -0.04 2.79 2.83 2davA2 ASN 89 HD21 -0.02 -0.03 0.19 -0.04 7.03 7.13 2davA2 ASN 89 HD22 -0.05 -0.05 0.05 -0.04 7.74 7.65 2davA2 TYR 90 H -0.09 0.50 0.29 -0.55 8.29 8.44 2davA2 TYR 90 HA -0.27 0.29 1.02 -0.75 4.56 4.85 2davA2 TYR 90 HB2 -1.37 -0.08 -0.03 -0.04 3.06 1.54 2davA2 TYR 90 HB3 -1.46 -0.02 0.01 -0.04 2.98 1.47 2davA2 TYR 90 HD2 0.07 -0.10 -0.26 -0.04 7.15 6.82 2davA2 TYR 90 HE2 0.11 0.12 -0.12 -0.04 6.85 6.93 2davA2 ARG 91 H -0.14 0.59 0.28 -0.55 8.46 8.65 2davA2 ARG 91 HA -0.11 0.13 0.91 -0.75 4.34 4.52 2davA2 ARG 91 HB2 -0.12 0.08 -0.29 -0.04 1.90 1.53 2davA2 ARG 91 HB3 0.00 -0.05 -0.01 -0.04 1.80 1.70 2davA2 ARG 91 HG2 -0.03 -0.02 -0.21 -0.04 1.67 1.37 2davA2 ARG 91 HG3 -0.06 0.02 -0.00 -0.04 1.67 1.58 2davA2 ARG 91 HD2 -0.12 -0.03 -0.08 -0.04 3.22 2.95 2davA2 ARG 91 HD3 -0.14 0.03 -0.08 -0.04 3.22 2.99 2davA2 CYS 92 H 0.10 0.59 0.37 -0.55 8.50 9.01 2davA2 CYS 92 HA -0.04 0.42 1.17 -0.75 4.58 5.38 2davA2 CYS 92 HB2 -0.56 -0.03 -0.06 -0.04 2.97 2.28 2davA2 CYS 92 HB3 -0.06 -0.06 -0.05 -0.04 2.97 2.76 2davA2 GLU 93 H -0.06 0.43 0.31 -0.55 8.60 8.73 2davA2 GLU 93 HA 0.02 0.16 1.06 -0.75 4.29 4.77 2davA2 GLU 93 HB2 0.16 -0.02 0.17 -0.04 2.09 2.35 2davA2 GLU 93 HB3 0.18 0.01 -0.02 -0.04 1.99 2.12 2davA2 GLU 93 HG2 0.14 0.02 -0.07 -0.04 2.34 2.38 2davA2 GLU 93 HG3 0.08 -0.01 -0.49 -0.04 2.34 1.88 2davA2 VAL 94 H -0.04 0.47 0.26 -0.55 8.24 8.38 2davA2 VAL 94 HA -0.01 0.46 1.18 -0.75 4.13 5.01 2davA2 VAL 94 HB -0.08 0.09 0.22 -0.04 2.12 2.31 2davA2 VAL 94 HG13 0.17 -0.02 -0.23 -0.04 0.97 0.85 2davA2 VAL 94 HG23 -0.04 -0.01 -0.24 -0.04 0.95 0.62 2davA2 THR 95 H 0.09 0.36 0.20 -0.55 8.28 8.38 2davA2 THR 95 HA 0.41 0.09 1.02 -0.75 4.39 5.16 2davA2 THR 95 HB 0.01 -0.01 0.10 -0.04 4.32 4.38 2davA2 THR 95 HG23 -0.07 0.03 -0.10 -0.04 1.22 1.03 2davA2 TYR 96 H 0.26 0.44 0.25 -0.55 8.29 8.69 2davA2 TYR 96 HA 0.01 0.13 0.89 -0.75 4.56 4.83 2davA2 TYR 96 HB2 0.05 -0.02 -0.03 -0.04 3.06 3.02 2davA2 TYR 96 HB3 0.06 0.16 0.15 -0.04 2.98 3.31 2davA2 TYR 96 HD2 0.00 0.07 0.02 -0.04 7.15 7.21 2davA2 TYR 96 HE2 0.00 -0.01 -0.14 -0.04 6.85 6.66 2davA2 LYS 97 H -0.61 0.11 0.03 -0.55 8.42 7.40 2davA2 LYS 97 HA -0.17 0.09 0.27 -0.75 4.32 3.76 2davA2 LYS 97 HB2 -0.55 -0.03 -0.01 -0.04 1.87 1.24 2davA2 LYS 97 HB3 -0.22 0.05 0.02 -0.04 1.79 1.60 2davA2 LYS 97 HG2 -0.52 -0.05 -0.02 -0.04 1.46 0.83 2davA2 LYS 97 HG3 -0.17 0.00 -0.03 -0.04 1.46 1.23 2davA2 LYS 97 HD2 -0.11 0.06 -0.04 -0.04 1.69 1.56 2davA2 LYS 97 HD3 -0.06 -0.04 -0.04 -0.04 1.68 1.49 2davA2 LYS 97 HE2 0.02 -0.06 -0.06 -0.04 2.99 2.85 2davA2 LYS 97 HE3 -0.04 0.00 -0.03 -0.04 2.99 2.89 2davA2 ASP 98 H -0.86 -0.06 -0.25 -0.55 8.40 6.68 2davA2 ASP 98 HA -0.09 0.08 0.43 -0.75 4.63 4.30 2davA2 ASP 98 HB2 0.16 -0.09 0.13 -0.04 2.71 2.86 2davA2 ASP 98 HB3 0.06 0.08 -0.01 -0.04 2.70 2.79 2davA2 LYS 99 H 0.14 0.02 0.02 -0.55 8.42 8.05 2davA2 LYS 99 HA 0.08 0.24 0.80 -0.75 4.32 4.69 2davA2 LYS 99 HB2 0.10 -0.09 -0.01 -0.04 1.87 1.83 2davA2 LYS 99 HB3 0.06 0.02 0.13 -0.04 1.79 1.96 2davA2 LYS 99 HG2 0.06 -0.15 -0.58 -0.04 1.46 0.74 2davA2 LYS 99 HG3 0.05 0.16 -0.02 -0.04 1.46 1.61 2davA2 LYS 99 HD2 0.05 0.03 0.18 -0.04 1.69 1.90 2davA2 LYS 99 HD3 0.03 -0.02 0.00 -0.04 1.68 1.65 2davA2 LYS 99 HE2 0.03 0.10 0.09 -0.04 2.99 3.17 2davA2 LYS 99 HE3 0.04 -0.03 0.10 -0.04 2.99 3.06 2davA2 PHE 100 H 0.16 0.24 0.19 -0.55 8.34 8.38 2davA2 PHE 100 HA 0.04 0.10 1.22 -0.75 4.62 5.23 2davA2 PHE 100 HB2 0.00 -0.03 0.07 -0.04 3.15 3.15 2davA2 PHE 100 HB3 -0.00 0.01 0.14 -0.04 3.06 3.16 2davA2 PHE 100 HD2 -0.02 0.05 -0.20 -0.04 7.28 7.06 2davA2 PHE 100 HE2 -0.06 -0.06 -0.15 -0.04 7.38 7.08 2davA2 PHE 100 HZ -0.07 -0.00 -0.12 -0.04 7.32 7.09 2davA2 ASP 101 H -0.20 0.54 0.39 -0.55 8.40 8.58 2davA2 ASP 101 HA -0.60 0.20 1.02 -0.75 4.63 4.49 2davA2 ASP 101 HB2 -0.09 -0.13 -0.01 -0.04 2.71 2.44 2davA2 ASP 101 HB3 -0.18 -0.01 0.09 -0.04 2.70 2.57 2davA2 SER 102 H -0.47 0.26 0.26 -0.55 8.46 7.97 2davA2 SER 102 HA -0.44 0.12 0.89 -0.75 4.49 4.31 2davA2 SER 102 HB2 -0.26 -0.02 0.02 -0.04 3.95 3.64 2davA2 SER 102 HB3 -0.12 0.10 0.16 -0.04 3.93 4.03 2davA2 CYS 103 H -0.19 0.51 0.35 -0.55 8.50 8.63 2davA2 CYS 103 HA -0.06 0.10 0.59 -0.75 4.58 4.46 2davA2 CYS 103 HB2 0.03 0.04 0.10 -0.04 2.97 3.09 2davA2 CYS 103 HB3 -0.12 0.12 -0.16 -0.04 2.97 2.78 2davA2 SER 104 H 0.05 0.21 0.23 -0.55 8.46 8.41 2davA2 SER 104 HA 0.04 0.11 1.09 -0.75 4.49 4.98 2davA2 SER 104 HB2 -0.08 0.25 0.23 -0.04 3.95 4.30 2davA2 SER 104 HB3 -0.04 -0.06 0.03 -0.04 3.93 3.82 2davA2 PHE 105 H -0.48 0.34 0.20 -0.55 8.34 7.84 2davA2 PHE 105 HA 0.03 0.21 0.94 -0.75 4.62 5.04 2davA2 PHE 105 HB2 -0.04 -0.09 0.20 -0.04 3.15 3.18 2davA2 PHE 105 HB3 0.02 0.11 0.05 -0.04 3.06 3.19 2davA2 PHE 105 HD2 -0.23 -0.06 -0.29 -0.04 7.28 6.67 2davA2 PHE 105 HE2 -0.18 0.00 -0.11 -0.04 7.38 7.05 2davA2 PHE 105 HZ 0.35 -0.04 -0.16 -0.04 7.32 7.44 2davA2 ASP 106 H 0.21 0.17 0.26 -0.55 8.40 8.49 2davA2 ASP 106 HA 0.07 0.20 1.12 -0.75 4.63 5.26 2davA2 ASP 106 HB2 0.08 0.05 0.04 -0.04 2.71 2.83 2davA2 ASP 106 HB3 0.06 0.04 -0.03 -0.04 2.70 2.74 2davA2 LEU 107 H 0.12 0.48 0.24 -0.55 8.37 8.67 2davA2 LEU 107 HA 0.11 0.30 1.14 -0.75 4.35 5.15 2davA2 LEU 107 HB2 -0.38 -0.08 -0.11 -0.04 1.64 1.03 2davA2 LEU 107 HB3 0.03 0.07 0.07 -0.04 1.64 1.77 2davA2 LEU 107 HG 0.14 -0.05 -0.12 -0.04 1.64 1.58 2davA2 LEU 107 HD13 0.25 -0.00 -0.43 -0.04 0.93 0.71 2davA2 LEU 107 HD23 0.20 -0.04 0.01 -0.04 0.89 1.02 2davA2 GLU 108 H 0.10 0.67 0.42 -0.55 8.60 9.24 2davA2 GLU 108 HA 0.14 0.13 0.94 -0.75 4.29 4.74 2davA2 GLU 108 HB2 0.10 0.04 0.06 -0.04 2.09 2.25 2davA2 GLU 108 HB3 0.19 -0.01 -0.04 -0.04 1.99 2.09 2davA2 GLU 108 HG2 0.10 0.00 -0.16 -0.04 2.34 2.25 2davA2 GLU 108 HG3 0.12 0.01 -0.05 -0.04 2.34 2.37 2davA2 VAL 109 H 0.17 0.20 0.14 -0.55 8.24 8.20 2davA2 VAL 109 HA 0.11 0.45 0.92 -0.75 4.13 4.85 2davA2 VAL 109 HB 0.13 -0.04 0.04 -0.04 2.12 2.20 2davA2 VAL 109 HG13 0.07 -0.01 -0.39 -0.04 0.97 0.60 2davA2 VAL 109 HG23 0.18 -0.02 -0.43 -0.04 0.95 0.64 2davA2 HIS 110 H 0.15 0.41 0.02 -0.55 8.41 8.44 2davA2 HIS 110 HA 0.03 0.18 0.86 -0.75 4.63 4.94 2davA2 HIS 110 HB2 0.01 -0.03 -0.08 -0.04 3.26 3.12 2davA2 HIS 110 HB3 0.01 0.07 -0.05 -0.04 3.20 3.19 2davA2 HIS 110 HD2 0.01 0.02 -0.06 -0.04 6.97 6.89 2davA2 HIS 110 HE1 0.03 0.01 -0.12 -0.04 7.75 7.63 2davA2 GLU 111 H 0.03 0.17 0.14 -0.55 8.60 8.40 2davA2 GLU 111 HA 0.04 0.02 0.48 -0.75 4.29 4.08 2davA2 GLU 111 HB2 0.01 -0.00 0.15 -0.04 2.09 2.21 2davA2 GLU 111 HB3 0.02 0.07 -0.04 -0.04 1.99 2.00 2davA2 GLU 111 HG2 0.03 -0.01 0.03 -0.04 2.34 2.34 2davA2 GLU 111 HG3 0.00 0.01 0.09 -0.04 2.34 2.41 2davA2 SER 112 H 0.03 0.15 0.23 -0.55 8.46 8.32 2davA2 SER 112 HA 0.03 0.01 0.46 -0.75 4.49 4.24 2davA2 SER 112 HB2 0.01 0.15 0.22 -0.04 3.95 4.29 2davA2 SER 112 HB3 0.01 -0.01 0.25 -0.04 3.93 4.14 2davA2 THR 113 H 0.02 0.38 0.29 -0.55 8.28 8.42 2davA2 THR 113 HA 0.01 0.07 0.38 -0.75 4.39 4.09 2davA2 THR 113 HB 0.01 -0.07 0.03 -0.04 4.32 4.26 2davA2 THR 113 HG23 0.01 -0.00 -0.14 -0.04 1.22 1.05 2davA2 GLY 114 H 0.01 0.07 -0.09 -0.55 8.43 7.87 2davA2 GLY 114 HA2 0.00 0.00 0.27 -0.51 4.01 3.78 2davA2 GLY 114 HA3 0.00 0.23 0.93 -0.51 4.01 4.66 2davA2 THR 115 H 0.00 0.31 0.01 -0.55 8.28 8.06 2davA2 THR 115 HA 0.00 0.15 0.91 -0.75 4.39 4.70 2davA2 THR 115 HB 0.00 0.00 0.02 -0.04 4.32 4.30 2davA2 THR 115 HG23 0.00 -0.02 -0.04 -0.04 1.22 1.12 2davA2 THR 116 H 0.00 0.17 0.12 -0.55 8.28 8.02 2davA2 THR 116 HA 0.00 0.24 0.92 -0.75 4.39 4.80 2davA2 THR 116 HB 0.00 0.10 -0.02 -0.04 4.32 4.37 2davA2 THR 116 HG23 0.01 0.01 -0.18 -0.04 1.22 1.02 2davA2 PRO 117 HA 0.00 -0.01 0.47 -0.51 4.44 4.39 2davA2 PRO 117 HB2 0.00 0.12 0.05 -0.04 2.28 2.41 2davA2 PRO 117 HB3 0.00 0.00 0.11 -0.04 2.02 2.09 2davA2 PRO 117 HG2 0.00 0.03 0.14 -0.04 2.03 2.17 2davA2 PRO 117 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 2davA2 PRO 117 HD2 0.00 0.07 0.20 -0.04 3.68 3.91 2davA2 PRO 117 HD3 0.00 0.17 0.19 -0.04 3.65 3.97 2davA2 ASN 118 H 0.00 0.07 0.20 -0.55 8.53 8.26 2davA2 ASN 118 HA 0.00 0.03 0.30 -0.75 4.76 4.34 2davA2 ASN 118 HB2 0.00 -0.02 -0.03 -0.04 2.88 2.79 2davA2 ASN 118 HB3 0.00 0.01 0.05 -0.04 2.79 2.82 2davA2 ASN 118 HD21 0.00 -0.00 0.01 -0.04 7.03 7.00 2davA2 ASN 118 HD22 0.00 0.01 0.03 -0.04 7.74 7.74 2davA2 ILE 119 H 0.00 0.09 0.11 -0.55 8.25 7.90 2davA2 ILE 119 HA 0.00 0.11 0.67 -0.75 4.18 4.21 2davA2 ILE 119 HB 0.00 -0.05 0.16 -0.04 1.89 1.97 2davA2 ILE 119 HG12 0.00 -0.00 0.03 -0.04 1.49 1.47 2davA2 ILE 119 HG13 0.00 0.07 -0.01 -0.04 1.21 1.23 2davA2 ILE 119 HG23 0.00 0.01 -0.06 -0.04 0.93 0.84 2davA2 ILE 119 HD13 0.00 -0.00 0.02 -0.04 0.88 0.86 2davA2 ASP 120 H 0.00 0.15 0.16 -0.55 8.40 8.16 2davA2 ASP 120 HA 0.00 -0.01 0.31 -0.75 4.63 4.17 2davA2 ASP 120 HB2 0.00 0.02 0.13 -0.04 2.71 2.82 2davA2 ASP 120 HB3 0.00 -0.02 0.04 -0.04 2.70 2.69 2davA2 SER 121 H 0.00 0.17 0.22 -0.55 8.46 8.30 2davA2 SER 121 HA 0.00 0.14 0.76 -0.75 4.49 4.64 2davA2 SER 121 HB2 0.00 -0.03 0.02 -0.04 3.95 3.90 2davA2 SER 121 HB3 0.00 -0.05 -0.03 -0.04 3.93 3.81 2davA2 GLY 122 H 0.00 0.20 0.07 -0.55 8.43 8.15 2davA2 GLY 122 HA2 0.00 0.17 0.69 -0.51 4.01 4.36 2davA2 GLY 122 HA3 0.00 0.02 0.26 -0.51 4.01 3.77 2davA2 PRO 123 HA 0.00 0.02 0.47 -0.51 4.44 4.42 2davA2 PRO 123 HB2 0.00 0.08 -0.07 -0.04 2.28 2.24 2davA2 PRO 123 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 2davA2 PRO 123 HG2 0.00 0.02 0.09 -0.04 2.03 2.10 2davA2 PRO 123 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 2davA2 PRO 123 HD2 0.00 0.12 0.20 -0.04 3.68 3.96 2davA2 PRO 123 HD3 0.00 0.12 0.07 -0.04 3.65 3.81 2davA2 SER 124 H 0.00 0.10 0.19 -0.55 8.46 8.21 2davA2 SER 124 HA 0.00 0.05 0.54 -0.75 4.49 4.33 2davA2 SER 124 HB2 0.00 0.04 0.07 -0.04 3.95 4.01 2davA2 SER 124 HB3 0.00 0.01 0.13 -0.04 3.93 4.03 2davA2 SER 125 H 0.00 0.08 0.17 -0.55 8.46 8.17 2davA2 SER 125 HA 0.00 0.05 0.35 -0.75 4.49 4.13 2davA2 SER 125 HB2 0.00 -0.02 0.08 -0.04 3.95 3.97 2davA2 SER 125 HB3 0.00 0.01 0.05 -0.04 3.93 3.94 2davA2 GLY 126 H 0.00 0.13 0.08 -0.55 8.43 8.09 2davA2 GLY 126 HA2 0.00 0.23 0.55 -0.51 4.01 4.28 2davA2 GLY 126 HA3 0.00 0.04 0.20 -0.51 4.01 3.73