============================================================================= 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. PHE 12 1.000 -11.138 29.972 47.122 -99.200 -91.000 TYR 15 0.840 -6.070 22.381 49.378 -99.200 -91.000 TYR 34 0.840 -25.689 35.042 46.603 -99.200 -91.000 PHE 62 1.000 -15.903 35.939 56.340 -99.200 -91.000 HIS 65 0.900 -3.360 35.228 61.021 -99.200 -91.000 HIS 74 0.900 3.493 46.245 63.747 -99.200 -91.000 HIS 77 0.900 4.185 40.717 61.755 -99.200 -91.000 HIS 95 0.900 -7.529 25.868 59.199 -99.200 -91.000 TYR 139 0.840 -20.684 33.959 61.577 -99.200 -91.000 TRP 218 1.040 -26.794 22.249 42.386 -99.200 -91.000 TRP6 218 1.020 -27.336 19.964 42.174 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hg3D1 ALA 2 HA 0.01 -0.07 0.16 -0.75 4.34 3.68 1hg3D1 ALA 2 HB3 0.02 -0.01 0.01 -0.04 1.41 1.38 1hg3D1 LYS 3 H 0.05 0.19 0.13 -0.55 8.42 8.23 1hg3D1 LYS 3 HA 0.15 0.12 0.67 -0.75 4.32 4.50 1hg3D1 LYS 3 HB2 0.04 -0.07 -0.05 -0.04 1.87 1.75 1hg3D1 LYS 3 HB3 0.09 0.06 0.05 -0.04 1.79 1.95 1hg3D1 LYS 3 HG2 -0.07 0.04 0.08 -0.04 1.46 1.47 1hg3D1 LYS 3 HG3 -0.02 0.05 -0.52 -0.04 1.46 0.93 1hg3D1 LYS 3 HD2 -0.00 -0.08 -0.06 -0.04 1.69 1.51 1hg3D1 LYS 3 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.63 1hg3D1 LYS 3 HE2 -0.10 0.11 0.04 -0.04 2.99 2.99 1hg3D1 LYS 3 HE3 -0.05 -0.01 -0.04 -0.04 2.99 2.85 1hg3D1 LEU 4 H 0.31 0.15 0.08 -0.55 8.37 8.37 1hg3D1 LEU 4 HA 0.07 0.14 0.68 -0.75 4.35 4.48 1hg3D1 LEU 4 HB2 0.03 0.04 -0.14 -0.04 1.64 1.52 1hg3D1 LEU 4 HB3 -0.02 0.02 -0.09 -0.04 1.64 1.51 1hg3D1 LEU 4 HG 0.23 -0.02 -0.17 -0.04 1.64 1.63 1hg3D1 LEU 4 HD13 -0.28 -0.01 -0.19 -0.04 0.93 0.41 1hg3D1 LEU 4 HD23 0.10 0.01 -0.13 -0.04 0.89 0.83 1hg3D1 LYS 5 H 0.02 0.12 0.07 -0.55 8.42 8.08 1hg3D1 LYS 5 HA 0.04 0.03 0.46 -0.75 4.32 4.10 1hg3D1 LYS 5 HB2 0.04 -0.01 0.13 -0.04 1.87 1.99 1hg3D1 LYS 5 HB3 0.03 0.00 0.20 -0.04 1.79 1.99 1hg3D1 LYS 5 HG2 0.03 0.03 -0.11 -0.04 1.46 1.37 1hg3D1 LYS 5 HG3 0.04 -0.03 0.03 -0.04 1.46 1.46 1hg3D1 LYS 5 HD2 0.05 -0.03 0.04 -0.04 1.69 1.71 1hg3D1 LYS 5 HD3 0.07 0.10 0.07 -0.04 1.68 1.87 1hg3D1 LYS 5 HE2 0.03 0.01 0.00 -0.04 2.99 2.99 1hg3D1 LYS 5 HE3 0.03 -0.04 0.01 -0.04 2.99 2.95 1hg3D1 GLU 6 H 0.05 0.14 0.22 -0.55 8.60 8.46 1hg3D1 GLU 6 HA 0.06 0.00 0.29 -0.75 4.29 3.90 1hg3D1 GLU 6 HB2 0.03 -0.06 0.11 -0.04 2.09 2.12 1hg3D1 GLU 6 HB3 0.03 0.04 0.02 -0.04 1.99 2.03 1hg3D1 GLU 6 HG2 0.05 -0.02 0.13 -0.04 2.34 2.45 1hg3D1 GLU 6 HG3 0.03 -0.02 0.06 -0.04 2.34 2.37 1hg3D1 PRO 7 HA -0.01 0.11 0.52 -0.51 4.44 4.54 1hg3D1 PRO 7 HB2 -0.00 -0.06 0.18 -0.04 2.28 2.36 1hg3D1 PRO 7 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 1hg3D1 PRO 7 HG2 0.01 0.00 0.07 -0.04 2.03 2.07 1hg3D1 PRO 7 HG3 0.00 0.03 0.08 -0.04 2.03 2.11 1hg3D1 PRO 7 HD2 0.02 0.11 -0.05 -0.04 3.68 3.72 1hg3D1 PRO 7 HD3 0.02 -0.00 0.07 -0.04 3.65 3.69 1hg3D1 ILE 8 H -0.04 0.46 0.65 -0.55 8.25 8.77 1hg3D1 ILE 8 HA -0.08 0.27 1.10 -0.75 4.18 4.72 1hg3D1 ILE 8 HB -0.15 -0.10 -0.01 -0.04 1.89 1.58 1hg3D1 ILE 8 HG12 -0.13 -0.11 -0.34 -0.04 1.49 0.87 1hg3D1 ILE 8 HG13 -0.06 0.64 -0.41 -0.04 1.21 1.34 1hg3D1 ILE 8 HG23 -0.25 -0.06 -0.35 -0.04 0.93 0.23 1hg3D1 ILE 8 HD13 -0.26 -0.06 -0.21 -0.04 0.88 0.32 1hg3D1 ILE 9 H -0.09 0.54 0.13 -0.55 8.25 8.28 1hg3D1 ILE 9 HA -0.06 0.06 0.88 -0.75 4.18 4.31 1hg3D1 ILE 9 HB -0.03 0.11 0.22 -0.04 1.89 2.15 1hg3D1 ILE 9 HG12 -0.04 0.07 -0.35 -0.04 1.49 1.13 1hg3D1 ILE 9 HG13 -0.03 -0.01 -0.19 -0.04 1.21 0.94 1hg3D1 ILE 9 HG23 -0.02 -0.04 -0.19 -0.04 0.93 0.64 1hg3D1 ILE 9 HD13 -0.04 0.00 -0.18 -0.04 0.88 0.62 1hg3D1 ALA 10 H -0.10 0.82 0.23 -0.55 8.40 8.80 1hg3D1 ALA 10 HA -0.17 0.25 0.98 -0.75 4.34 4.65 1hg3D1 ALA 10 HB3 -0.24 -0.01 -0.07 -0.04 1.41 1.05 1hg3D1 ILE 11 H -0.06 0.97 0.28 -0.55 8.25 8.90 1hg3D1 ILE 11 HA 0.04 0.14 0.83 -0.75 4.18 4.44 1hg3D1 ILE 11 HB 0.18 0.04 0.13 -0.04 1.89 2.20 1hg3D1 ILE 11 HG12 0.04 -0.08 -0.20 -0.04 1.49 1.21 1hg3D1 ILE 11 HG13 0.02 0.09 -0.22 -0.04 1.21 1.05 1hg3D1 ILE 11 HG23 0.23 -0.04 -0.25 -0.04 0.93 0.83 1hg3D1 ILE 11 HD13 0.08 0.00 -0.12 -0.04 0.88 0.79 1hg3D1 ASN 12 H 0.08 0.86 0.39 -0.55 8.53 9.31 1hg3D1 ASN 12 HA 0.03 0.15 0.76 -0.75 4.76 4.95 1hg3D1 ASN 12 HB2 0.03 0.06 -0.00 -0.04 2.88 2.92 1hg3D1 ASN 12 HB3 0.07 -0.04 0.10 -0.04 2.79 2.88 1hg3D1 ASN 12 HD21 -0.43 -0.02 -0.04 -0.04 7.03 6.50 1hg3D1 ASN 12 HD22 -0.09 -0.01 -0.06 -0.04 7.74 7.54 1hg3D1 PHE 13 H 0.20 0.51 0.18 -0.55 8.34 8.69 1hg3D1 PHE 13 HA 0.07 -0.00 0.34 -0.75 4.62 4.27 1hg3D1 PHE 13 HB2 0.04 0.16 0.11 -0.04 3.15 3.41 1hg3D1 PHE 13 HB3 0.06 0.07 0.06 -0.04 3.06 3.20 1hg3D1 PHE 13 HD2 0.02 -0.07 -0.19 -0.04 7.28 7.00 1hg3D1 PHE 13 HE2 0.01 0.05 -0.12 -0.04 7.38 7.28 1hg3D1 PHE 13 HZ 0.01 0.01 -0.21 -0.04 7.32 7.09 1hg3D1 LYS 14 H 0.13 0.06 -0.45 -0.55 8.42 7.61 1hg3D1 LYS 14 HA -0.02 0.03 0.23 -0.75 4.32 3.81 1hg3D1 LYS 14 HB2 0.14 0.06 -0.06 -0.04 1.87 1.96 1hg3D1 LYS 14 HB3 -0.14 -0.04 0.14 -0.04 1.79 1.71 1hg3D1 LYS 14 HG2 -0.05 0.00 -0.05 -0.04 1.46 1.32 1hg3D1 LYS 14 HG3 0.22 0.21 -0.17 -0.04 1.46 1.68 1hg3D1 LYS 14 HD2 0.21 -0.03 -0.02 -0.04 1.69 1.81 1hg3D1 LYS 14 HD3 -0.05 0.01 -0.02 -0.04 1.68 1.58 1hg3D1 LYS 14 HE2 -0.04 -0.00 -0.04 -0.04 2.99 2.87 1hg3D1 LYS 14 HE3 0.15 -0.04 -0.02 -0.04 2.99 3.05 1hg3D1 THR 15 H -0.23 0.06 0.18 -0.55 8.28 7.74 1hg3D1 THR 15 HA 0.01 0.21 0.78 -0.75 4.39 4.64 1hg3D1 THR 15 HB -0.09 -0.06 -0.16 -0.04 4.32 3.97 1hg3D1 THR 15 HG23 -0.14 -0.01 -0.00 -0.04 1.22 1.03 1hg3D1 TYR 16 H 0.12 0.38 0.09 -0.55 8.29 8.33 1hg3D1 TYR 16 HA -0.01 0.05 0.43 -0.75 4.56 4.28 1hg3D1 TYR 16 HB2 -0.04 0.11 0.07 -0.04 3.06 3.16 1hg3D1 TYR 16 HB3 -0.03 -0.08 0.01 -0.04 2.98 2.83 1hg3D1 TYR 16 HD2 -0.00 0.21 -0.01 -0.04 7.15 7.31 1hg3D1 TYR 16 HE2 0.01 0.03 -0.05 -0.04 6.85 6.79 1hg3D1 ILE 17 H 0.09 0.17 0.18 -0.55 8.25 8.14 1hg3D1 ILE 17 HA 0.04 0.10 0.36 -0.75 4.18 3.92 1hg3D1 ILE 17 HB 0.03 0.03 0.14 -0.04 1.89 2.05 1hg3D1 ILE 17 HG12 0.01 0.02 0.02 -0.04 1.49 1.50 1hg3D1 ILE 17 HG13 0.02 0.00 0.02 -0.04 1.21 1.21 1hg3D1 ILE 17 HG23 0.03 0.00 -0.08 -0.04 0.93 0.85 1hg3D1 ILE 17 HD13 0.01 0.00 0.04 -0.04 0.88 0.89 1hg3D1 GLU 18 H 0.07 0.04 -0.25 -0.55 8.60 7.91 1hg3D1 GLU 18 HA -0.02 0.08 0.44 -0.75 4.29 4.04 1hg3D1 GLU 18 HB2 -0.07 0.01 0.02 -0.04 2.09 2.01 1hg3D1 GLU 18 HB3 -0.08 0.12 0.09 -0.04 1.99 2.07 1hg3D1 GLU 18 HG2 -0.04 0.12 0.04 -0.04 2.34 2.42 1hg3D1 GLU 18 HG3 -0.01 -0.04 0.00 -0.04 2.34 2.24 1hg3D1 ALA 19 H 0.03 0.27 -0.69 -0.55 8.40 7.47 1hg3D1 ALA 19 HA -0.21 0.20 0.59 -0.75 4.34 4.17 1hg3D1 ALA 19 HB3 -0.27 0.01 0.05 -0.04 1.41 1.15 1hg3D1 THR 20 H 0.01 0.33 -0.38 -0.55 8.28 7.68 1hg3D1 THR 20 HA 0.08 0.14 0.83 -0.75 4.39 4.67 1hg3D1 THR 20 HB 0.03 0.10 0.07 -0.04 4.32 4.47 1hg3D1 THR 20 HG23 0.03 -0.02 -0.05 -0.04 1.22 1.14 1hg3D1 GLY 21 H 0.06 0.16 0.08 -0.55 8.43 8.18 1hg3D1 GLY 21 HA2 0.05 0.12 0.32 -0.51 4.01 3.99 1hg3D1 GLY 21 HA3 0.03 0.02 0.36 -0.51 4.01 3.92 1hg3D1 LYS 22 H 0.02 0.16 0.20 -0.55 8.42 8.25 1hg3D1 LYS 22 HA 0.03 0.09 0.41 -0.75 4.32 4.09 1hg3D1 LYS 22 HB2 0.01 -0.00 0.16 -0.04 1.87 2.00 1hg3D1 LYS 22 HB3 0.01 0.06 0.04 -0.04 1.79 1.85 1hg3D1 LYS 22 HG2 0.02 0.04 0.07 -0.04 1.46 1.54 1hg3D1 LYS 22 HG3 0.02 -0.04 0.11 -0.04 1.46 1.51 1hg3D1 LYS 22 HD2 0.01 0.00 0.04 -0.04 1.69 1.70 1hg3D1 LYS 22 HD3 0.01 0.03 0.03 -0.04 1.68 1.70 1hg3D1 LYS 22 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 1hg3D1 LYS 22 HE3 0.01 -0.01 0.03 -0.04 2.99 2.97 1hg3D1 ARG 23 H 0.01 0.24 -0.01 -0.55 8.46 8.15 1hg3D1 ARG 23 HA -0.01 0.03 0.49 -0.75 4.34 4.10 1hg3D1 ARG 23 HB2 -0.01 0.05 0.04 -0.04 1.90 1.95 1hg3D1 ARG 23 HB3 -0.04 0.20 0.15 -0.04 1.80 2.07 1hg3D1 ARG 23 HG2 -0.01 -0.02 0.06 -0.04 1.67 1.66 1hg3D1 ARG 23 HG3 -0.00 -0.11 0.09 -0.04 1.67 1.61 1hg3D1 ARG 23 HD2 -0.00 -0.05 0.03 -0.04 3.22 3.15 1hg3D1 ARG 23 HD3 -0.00 0.16 0.07 -0.04 3.22 3.40 1hg3D1 ALA 24 H 0.03 0.38 -0.78 -0.55 8.40 7.47 1hg3D1 ALA 24 HA -0.11 0.03 0.29 -0.75 4.34 3.80 1hg3D1 ALA 24 HB3 0.20 0.04 -0.45 -0.04 1.41 1.16 1hg3D1 LEU 25 H 0.06 0.49 -0.17 -0.55 8.37 8.21 1hg3D1 LEU 25 HA 0.10 0.04 0.31 -0.75 4.35 4.05 1hg3D1 LEU 25 HB2 0.05 -0.04 0.02 -0.04 1.64 1.63 1hg3D1 LEU 25 HB3 0.04 0.16 0.15 -0.04 1.64 1.94 1hg3D1 LEU 25 HG 0.04 -0.01 -0.16 -0.04 1.64 1.47 1hg3D1 LEU 25 HD13 0.05 0.00 -0.02 -0.04 0.93 0.92 1hg3D1 LEU 25 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 1hg3D1 GLU 26 H 0.02 0.41 -0.34 -0.55 8.60 8.15 1hg3D1 GLU 26 HA 0.02 0.01 0.39 -0.75 4.29 3.96 1hg3D1 GLU 26 HB2 -0.02 0.27 0.21 -0.04 2.09 2.51 1hg3D1 GLU 26 HB3 -0.01 -0.07 0.04 -0.04 1.99 1.90 1hg3D1 GLU 26 HG2 0.00 -0.05 0.04 -0.04 2.34 2.29 1hg3D1 GLU 26 HG3 0.00 0.30 0.10 -0.04 2.34 2.70 1hg3D1 ILE 27 H -0.05 0.50 -0.14 -0.55 8.25 8.01 1hg3D1 ILE 27 HA -0.03 -0.04 0.41 -0.75 4.18 3.78 1hg3D1 ILE 27 HB -0.39 0.11 0.08 -0.04 1.89 1.65 1hg3D1 ILE 27 HG12 -0.15 -0.08 -0.01 -0.04 1.49 1.21 1hg3D1 ILE 27 HG13 -0.16 0.22 0.13 -0.04 1.21 1.35 1hg3D1 ILE 27 HG23 -0.14 -0.03 -0.17 -0.04 0.93 0.55 1hg3D1 ILE 27 HD13 -0.40 -0.02 -0.10 -0.04 0.88 0.32 1hg3D1 ALA 28 H 0.16 0.54 -0.22 -0.55 8.40 8.34 1hg3D1 ALA 28 HA 0.22 0.01 0.38 -0.75 4.34 4.20 1hg3D1 ALA 28 HB3 0.16 0.04 0.02 -0.04 1.41 1.59 1hg3D1 LYS 29 H 0.07 0.56 -0.19 -0.55 8.42 8.30 1hg3D1 LYS 29 HA 0.06 0.06 0.51 -0.75 4.32 4.19 1hg3D1 LYS 29 HB2 0.04 0.12 0.18 -0.04 1.87 2.16 1hg3D1 LYS 29 HB3 0.03 -0.08 0.03 -0.04 1.79 1.74 1hg3D1 LYS 29 HG2 0.04 0.02 0.08 -0.04 1.46 1.56 1hg3D1 LYS 29 HG3 0.05 0.07 0.04 -0.04 1.46 1.58 1hg3D1 LYS 29 HD2 0.03 -0.03 -0.05 -0.04 1.69 1.60 1hg3D1 LYS 29 HD3 0.02 -0.06 0.01 -0.04 1.68 1.62 1hg3D1 LYS 29 HE2 0.03 0.06 0.04 -0.04 2.99 3.08 1hg3D1 LYS 29 HE3 0.03 0.04 0.01 -0.04 2.99 3.02 1hg3D1 ALA 30 H 0.05 0.46 -0.20 -0.55 8.40 8.16 1hg3D1 ALA 30 HA 0.04 -0.00 0.44 -0.75 4.34 4.06 1hg3D1 ALA 30 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 1hg3D1 ALA 31 H 0.08 0.64 -0.19 -0.55 8.40 8.38 1hg3D1 ALA 31 HA 0.08 -0.03 0.32 -0.75 4.34 3.97 1hg3D1 ALA 31 HB3 0.09 0.04 0.03 -0.04 1.41 1.53 1hg3D1 GLU 32 H 0.08 0.62 -0.12 -0.55 8.60 8.64 1hg3D1 GLU 32 HA 0.16 0.02 0.44 -0.75 4.29 4.16 1hg3D1 GLU 32 HB2 0.08 0.02 0.18 -0.04 2.09 2.32 1hg3D1 GLU 32 HB3 0.08 0.10 0.21 -0.04 1.99 2.34 1hg3D1 GLU 32 HG2 0.11 0.01 -0.15 -0.04 2.34 2.27 1hg3D1 GLU 32 HG3 0.15 -0.09 0.13 -0.04 2.34 2.48 1hg3D1 LYS 33 H 0.07 0.57 -0.26 -0.55 8.42 8.25 1hg3D1 LYS 33 HA 0.05 -0.00 0.42 -0.75 4.32 4.03 1hg3D1 LYS 33 HB2 0.04 0.09 0.16 -0.04 1.87 2.12 1hg3D1 LYS 33 HB3 0.05 0.08 0.21 -0.04 1.79 2.08 1hg3D1 LYS 33 HG2 0.02 -0.01 -0.17 -0.04 1.46 1.26 1hg3D1 LYS 33 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 1hg3D1 LYS 33 HD2 0.01 -0.00 0.00 -0.04 1.69 1.65 1hg3D1 LYS 33 HD3 0.01 -0.04 0.00 -0.04 1.68 1.61 1hg3D1 LYS 33 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.89 1hg3D1 LYS 33 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1hg3D1 VAL 34 H 0.09 0.54 -0.04 -0.55 8.24 8.28 1hg3D1 VAL 34 HA 0.11 -0.02 0.27 -0.75 4.13 3.75 1hg3D1 VAL 34 HB 0.12 0.14 0.02 -0.04 2.12 2.37 1hg3D1 VAL 34 HG13 0.17 -0.01 -0.19 -0.04 0.97 0.90 1hg3D1 VAL 34 HG23 0.14 0.01 0.02 -0.04 0.95 1.08 1hg3D1 TYR 35 H 0.19 0.35 -0.54 -0.55 8.29 7.74 1hg3D1 TYR 35 HA 0.03 0.07 0.45 -0.75 4.56 4.36 1hg3D1 TYR 35 HB2 0.02 0.02 0.10 -0.04 3.06 3.16 1hg3D1 TYR 35 HB3 0.03 0.10 0.22 -0.04 2.98 3.29 1hg3D1 TYR 35 HD2 0.02 0.16 -0.10 -0.04 7.15 7.18 1hg3D1 TYR 35 HE2 0.01 0.06 -0.14 -0.04 6.85 6.74 1hg3D1 LYS 36 H 0.00 0.63 0.07 -0.55 8.42 8.57 1hg3D1 LYS 36 HA -0.44 0.01 0.45 -0.75 4.32 3.58 1hg3D1 LYS 36 HB2 -0.02 0.12 0.22 -0.04 1.87 2.14 1hg3D1 LYS 36 HB3 -0.06 -0.07 0.04 -0.04 1.79 1.65 1hg3D1 LYS 36 HG2 -0.03 -0.04 0.07 -0.04 1.46 1.42 1hg3D1 LYS 36 HG3 0.08 0.11 0.10 -0.04 1.46 1.71 1hg3D1 LYS 36 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.66 1hg3D1 LYS 36 HD3 0.01 -0.04 0.02 -0.04 1.68 1.62 1hg3D1 LYS 36 HE2 0.05 -0.00 0.01 -0.04 2.99 3.01 1hg3D1 LYS 36 HE3 0.08 -0.03 0.00 -0.04 2.99 3.01 1hg3D1 GLU 37 H -0.04 0.44 -0.32 -0.55 8.60 8.13 1hg3D1 GLU 37 HA -0.04 0.17 0.85 -0.75 4.29 4.51 1hg3D1 GLU 37 HB2 0.02 -0.05 0.19 -0.04 2.09 2.21 1hg3D1 GLU 37 HB3 -0.01 -0.06 0.01 -0.04 1.99 1.89 1hg3D1 GLU 37 HG2 0.02 0.34 -0.03 -0.04 2.34 2.64 1hg3D1 GLU 37 HG3 0.07 0.06 -0.06 -0.04 2.34 2.36 1hg3D1 THR 38 H -0.12 0.25 -0.38 -0.55 8.28 7.48 1hg3D1 THR 38 HA 0.01 0.07 0.69 -0.75 4.39 4.41 1hg3D1 THR 38 HB 0.05 0.45 0.10 -0.04 4.32 4.87 1hg3D1 THR 38 HG23 0.03 -0.24 -0.12 -0.04 1.22 0.84 1hg3D1 GLY 39 H -0.19 0.70 0.26 -0.55 8.43 8.65 1hg3D1 GLY 39 HA2 -0.12 0.02 0.37 -0.51 4.01 3.76 1hg3D1 GLY 39 HA3 -0.01 0.09 0.61 -0.51 4.01 4.19 1hg3D1 VAL 40 H 0.07 0.02 -0.44 -0.55 8.24 7.34 1hg3D1 VAL 40 HA 0.07 0.11 0.53 -0.75 4.13 4.09 1hg3D1 VAL 40 HB 0.06 -0.06 -0.03 -0.04 2.12 2.04 1hg3D1 VAL 40 HG13 0.01 0.04 -0.23 -0.04 0.97 0.74 1hg3D1 VAL 40 HG23 0.00 0.02 -0.04 -0.04 0.95 0.89 1hg3D1 THR 41 H 0.04 0.31 0.23 -0.55 8.28 8.31 1hg3D1 THR 41 HA -0.08 -0.00 0.40 -0.75 4.39 3.96 1hg3D1 THR 41 HB -0.05 0.19 0.23 -0.04 4.32 4.65 1hg3D1 THR 41 HG23 -0.12 -0.05 -0.20 -0.04 1.22 0.81 1hg3D1 ILE 42 H -0.16 0.18 0.15 -0.55 8.25 7.87 1hg3D1 ILE 42 HA -0.06 0.29 1.06 -0.75 4.18 4.72 1hg3D1 ILE 42 HB -0.00 -0.05 0.10 -0.04 1.89 1.90 1hg3D1 ILE 42 HG12 0.09 0.25 -0.28 -0.04 1.49 1.51 1hg3D1 ILE 42 HG13 0.11 0.01 -0.10 -0.04 1.21 1.19 1hg3D1 ILE 42 HG23 0.02 -0.03 -0.14 -0.04 0.93 0.73 1hg3D1 ILE 42 HD13 0.03 0.01 -0.18 -0.04 0.88 0.70 1hg3D1 VAL 43 H -0.15 0.57 0.20 -0.55 8.24 8.30 1hg3D1 VAL 43 HA -0.17 0.30 0.80 -0.75 4.13 4.31 1hg3D1 VAL 43 HB -0.38 -0.11 -0.01 -0.04 2.12 1.58 1hg3D1 VAL 43 HG13 -0.79 -0.01 -0.34 -0.04 0.97 -0.20 1hg3D1 VAL 43 HG23 -0.36 0.01 -0.19 -0.04 0.95 0.37 1hg3D1 VAL 44 H -0.12 0.71 0.29 -0.55 8.24 8.57 1hg3D1 VAL 44 HA -0.18 0.14 0.98 -0.75 4.13 4.33 1hg3D1 VAL 44 HB -0.11 0.15 0.06 -0.04 2.12 2.18 1hg3D1 VAL 44 HG13 -0.66 -0.04 -0.23 -0.04 0.97 0.01 1hg3D1 VAL 44 HG23 0.09 -0.01 -0.16 -0.04 0.95 0.83 1hg3D1 ALA 45 H -0.39 0.51 0.20 -0.55 8.40 8.18 1hg3D1 ALA 45 HA -0.11 0.56 0.98 -0.75 4.34 5.02 1hg3D1 ALA 45 HB3 -0.05 -0.06 -0.09 -0.04 1.41 1.17 1hg3D1 PRO 46 HA -0.16 0.05 0.49 -0.51 4.44 4.31 1hg3D1 PRO 46 HB2 -0.04 0.03 -0.25 -0.04 2.28 1.98 1hg3D1 PRO 46 HB3 -0.02 -0.01 -0.06 -0.04 2.02 1.89 1hg3D1 PRO 46 HG2 -0.11 0.09 -0.11 -0.04 2.03 1.87 1hg3D1 PRO 46 HG3 -0.38 0.02 -0.16 -0.04 2.03 1.47 1hg3D1 PRO 46 HD2 -0.10 0.17 0.07 -0.04 3.68 3.77 1hg3D1 PRO 46 HD3 -0.23 0.33 -0.16 -0.04 3.65 3.55 1hg3D1 GLN 47 H 0.11 0.15 0.12 -0.55 8.47 8.31 1hg3D1 GLN 47 HA 0.03 0.10 0.52 -0.75 4.36 4.26 1hg3D1 GLN 47 HB2 0.06 -0.10 0.12 -0.04 2.15 2.19 1hg3D1 GLN 47 HB3 0.03 -0.06 0.09 -0.04 2.02 2.04 1hg3D1 GLN 47 HG2 0.05 0.20 0.15 -0.04 2.40 2.75 1hg3D1 GLN 47 HG3 0.12 0.07 0.10 -0.04 2.39 2.64 1hg3D1 GLN 47 HE21 0.02 0.01 -0.00 -0.04 6.97 6.95 1hg3D1 GLN 47 HE22 0.02 -0.06 0.04 -0.04 7.69 7.65 1hg3D1 LEU 48 H 0.02 0.17 0.21 -0.55 8.37 8.22 1hg3D1 LEU 48 HA 0.01 0.13 0.38 -0.75 4.35 4.12 1hg3D1 LEU 48 HB2 0.03 0.02 0.21 -0.04 1.64 1.85 1hg3D1 LEU 48 HB3 0.02 -0.02 0.10 -0.04 1.64 1.70 1hg3D1 LEU 48 HG 0.02 0.01 -0.07 -0.04 1.64 1.55 1hg3D1 LEU 48 HD13 0.01 0.01 0.09 -0.04 0.93 1.00 1hg3D1 LEU 48 HD23 0.03 0.01 -0.00 -0.04 0.89 0.89 1hg3D1 VAL 49 H 0.02 0.07 -0.24 -0.55 8.24 7.53 1hg3D1 VAL 49 HA 0.02 0.11 0.36 -0.75 4.13 3.86 1hg3D1 VAL 49 HB 0.02 -0.01 0.08 -0.04 2.12 2.17 1hg3D1 VAL 49 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.78 1hg3D1 VAL 49 HG23 0.02 0.01 0.09 -0.04 0.95 1.03 1hg3D1 ASP 50 H 0.03 0.66 -0.52 -0.55 8.40 8.02 1hg3D1 ASP 50 HA 0.03 0.18 0.95 -0.75 4.63 5.03 1hg3D1 ASP 50 HB2 0.06 0.08 0.01 -0.04 2.71 2.82 1hg3D1 ASP 50 HB3 0.06 -0.00 0.05 -0.04 2.70 2.77 1hg3D1 LEU 51 H 0.01 0.35 -0.06 -0.55 8.37 8.12 1hg3D1 LEU 51 HA -0.01 0.03 0.27 -0.75 4.35 3.89 1hg3D1 LEU 51 HB2 -0.01 -0.04 0.02 -0.04 1.64 1.58 1hg3D1 LEU 51 HB3 -0.00 0.02 0.11 -0.04 1.64 1.73 1hg3D1 LEU 51 HG -0.02 0.01 -0.13 -0.04 1.64 1.46 1hg3D1 LEU 51 HD13 -0.02 0.00 -0.13 -0.04 0.93 0.74 1hg3D1 LEU 51 HD23 -0.02 0.03 -0.34 -0.04 0.89 0.53 1hg3D1 ARG 52 H 0.01 0.10 -0.12 -0.55 8.46 7.90 1hg3D1 ARG 52 HA 0.00 0.45 0.45 -0.75 4.34 4.49 1hg3D1 ARG 52 HB2 0.00 0.00 0.13 -0.04 1.90 2.00 1hg3D1 ARG 52 HB3 0.01 -0.12 0.08 -0.04 1.80 1.73 1hg3D1 ARG 52 HG2 0.01 -0.04 -0.27 -0.04 1.67 1.32 1hg3D1 ARG 52 HG3 0.00 0.18 0.05 -0.04 1.67 1.86 1hg3D1 ARG 52 HD2 0.01 -0.08 -0.01 -0.04 3.22 3.10 1hg3D1 ARG 52 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 1hg3D1 MET 53 H 0.02 0.05 -0.20 -0.55 8.47 7.79 1hg3D1 MET 53 HA 0.02 0.05 0.34 -0.75 4.52 4.17 1hg3D1 MET 53 HB2 0.02 -0.03 0.08 -0.04 2.15 2.17 1hg3D1 MET 53 HB3 0.03 0.06 0.10 -0.04 2.03 2.17 1hg3D1 MET 53 HG2 0.03 0.08 -0.48 -0.04 2.63 2.22 1hg3D1 MET 53 HG3 0.02 -0.00 -0.06 -0.04 2.56 2.48 1hg3D1 MET 53 HE3 0.05 0.00 -0.09 -0.04 2.10 2.03 1hg3D1 ILE 54 H 0.02 0.45 -0.22 -0.55 8.25 7.95 1hg3D1 ILE 54 HA 0.04 -0.02 0.38 -0.75 4.18 3.83 1hg3D1 ILE 54 HB 0.00 0.10 0.04 -0.04 1.89 2.00 1hg3D1 ILE 54 HG12 0.09 -0.04 -0.13 -0.04 1.49 1.36 1hg3D1 ILE 54 HG13 0.06 0.05 -0.06 -0.04 1.21 1.21 1hg3D1 ILE 54 HG23 -0.00 -0.00 -0.23 -0.04 0.93 0.66 1hg3D1 ILE 54 HD13 0.13 -0.05 -0.22 -0.04 0.88 0.70 1hg3D1 ALA 55 H 0.00 0.68 -0.03 -0.55 8.40 8.51 1hg3D1 ALA 55 HA 0.00 0.06 0.42 -0.75 4.34 4.07 1hg3D1 ALA 55 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 1hg3D1 GLU 56 H 0.01 0.44 -0.27 -0.55 8.60 8.23 1hg3D1 GLU 56 HA 0.01 0.11 0.57 -0.75 4.29 4.23 1hg3D1 GLU 56 HB2 0.01 0.02 0.07 -0.04 2.09 2.15 1hg3D1 GLU 56 HB3 0.01 -0.11 0.10 -0.04 1.99 1.95 1hg3D1 GLU 56 HG2 0.01 0.00 -0.01 -0.04 2.34 2.30 1hg3D1 GLU 56 HG3 0.01 0.39 0.04 -0.04 2.34 2.74 1hg3D1 SER 57 H 0.02 0.38 -0.35 -0.55 8.46 7.96 1hg3D1 SER 57 HA 0.02 0.17 0.95 -0.75 4.49 4.88 1hg3D1 SER 57 HB2 0.03 -0.11 0.18 -0.04 3.95 4.01 1hg3D1 SER 57 HB3 0.02 -0.05 -0.04 -0.04 3.93 3.82 1hg3D1 VAL 58 H 0.02 0.46 -0.12 -0.55 8.24 8.05 1hg3D1 VAL 58 HA 0.04 0.00 0.72 -0.75 4.13 4.14 1hg3D1 VAL 58 HB 0.03 0.22 -0.09 -0.04 2.12 2.24 1hg3D1 VAL 58 HG13 0.02 -0.05 -0.19 -0.04 0.97 0.71 1hg3D1 VAL 58 HG23 0.05 -0.01 -0.13 -0.04 0.95 0.82 1hg3D1 GLU 59 H 0.05 0.04 0.14 -0.55 8.60 8.29 1hg3D1 GLU 59 HA 0.03 0.19 0.60 -0.75 4.29 4.35 1hg3D1 GLU 59 HB2 0.11 -0.06 0.10 -0.04 2.09 2.20 1hg3D1 GLU 59 HB3 0.08 0.02 0.00 -0.04 1.99 2.04 1hg3D1 GLU 59 HG2 0.05 0.05 -0.01 -0.04 2.34 2.39 1hg3D1 GLU 59 HG3 0.06 -0.04 0.01 -0.04 2.34 2.33 1hg3D1 ILE 60 H 0.00 -0.09 -0.01 -0.55 8.25 7.60 1hg3D1 ILE 60 HA -0.21 0.06 0.41 -0.75 4.18 3.70 1hg3D1 ILE 60 HB -0.15 0.29 0.18 -0.04 1.89 2.17 1hg3D1 ILE 60 HG12 0.00 -0.14 -0.04 -0.04 1.49 1.27 1hg3D1 ILE 60 HG13 -0.04 0.09 -0.30 -0.04 1.21 0.93 1hg3D1 ILE 60 HG23 -0.10 -0.04 0.05 -0.04 0.93 0.79 1hg3D1 ILE 60 HD13 0.02 -0.01 -0.11 -0.04 0.88 0.75 1hg3D1 PRO 61 HA 0.03 0.12 0.47 -0.51 4.44 4.55 1hg3D1 PRO 61 HB2 0.01 -0.11 -0.01 -0.04 2.28 2.13 1hg3D1 PRO 61 HB3 0.17 0.05 -0.01 -0.04 2.02 2.18 1hg3D1 PRO 61 HG2 -0.07 -0.03 -0.01 -0.04 2.03 1.87 1hg3D1 PRO 61 HG3 -0.04 0.11 0.06 -0.04 2.03 2.12 1hg3D1 PRO 61 HD2 -0.16 0.20 0.12 -0.04 3.68 3.81 1hg3D1 PRO 61 HD3 -0.24 0.09 0.21 -0.04 3.65 3.68 1hg3D1 VAL 62 H 0.07 0.24 0.21 -0.55 8.24 8.21 1hg3D1 VAL 62 HA 0.02 0.27 1.05 -0.75 4.13 4.72 1hg3D1 VAL 62 HB 0.01 0.09 0.13 -0.04 2.12 2.30 1hg3D1 VAL 62 HG13 -0.03 -0.03 -0.18 -0.04 0.97 0.70 1hg3D1 VAL 62 HG23 -0.02 0.05 -0.21 -0.04 0.95 0.73 1hg3D1 PHE 63 H 0.17 0.74 0.27 -0.55 8.34 8.97 1hg3D1 PHE 63 HA -0.05 0.19 0.83 -0.75 4.62 4.84 1hg3D1 PHE 63 HB2 -0.08 -0.02 -0.20 -0.04 3.15 2.81 1hg3D1 PHE 63 HB3 -0.05 0.07 -0.27 -0.04 3.06 2.78 1hg3D1 PHE 63 HD2 -0.04 -0.06 -0.59 -0.04 7.28 6.54 1hg3D1 PHE 63 HE2 -0.01 0.03 -0.34 -0.04 7.38 7.02 1hg3D1 PHE 63 HZ 0.01 0.06 -0.25 -0.04 7.32 7.10 1hg3D1 ALA 64 H -0.04 0.56 0.37 -0.55 8.40 8.74 1hg3D1 ALA 64 HA 0.00 0.13 0.61 -0.75 4.34 4.33 1hg3D1 ALA 64 HB3 -0.02 0.01 0.14 -0.04 1.41 1.49 1hg3D1 GLN 65 H 0.03 0.13 0.19 -0.55 8.47 8.28 1hg3D1 GLN 65 HA 0.05 0.11 0.65 -0.75 4.36 4.43 1hg3D1 GLN 65 HB2 0.03 -0.05 0.10 -0.04 2.15 2.19 1hg3D1 GLN 65 HB3 0.02 -0.05 0.02 -0.04 2.02 1.97 1hg3D1 GLN 65 HG2 -0.02 -0.09 -0.02 -0.04 2.40 2.24 1hg3D1 GLN 65 HG3 -0.00 0.18 -0.23 -0.04 2.39 2.30 1hg3D1 GLN 65 HE21 0.06 0.46 -0.08 -0.04 6.97 7.38 1hg3D1 GLN 65 HE22 0.02 0.20 -0.44 -0.04 7.69 7.43 1hg3D1 HIS 66 H 0.07 0.12 -0.02 -0.55 8.41 8.04 1hg3D1 HIS 66 HA 0.02 0.37 0.46 -0.75 4.63 4.72 1hg3D1 HIS 66 HB2 0.01 0.17 0.03 -0.04 3.26 3.43 1hg3D1 HIS 66 HB3 -0.00 -0.14 -0.22 -0.04 3.20 2.80 1hg3D1 HIS 66 HD2 -0.01 -0.10 -0.29 -0.04 6.97 6.52 1hg3D1 HIS 66 HE1 0.00 -0.06 -0.00 -0.04 7.75 7.65 1hg3D1 ILE 67 H -0.71 0.34 0.20 -0.55 8.25 7.52 1hg3D1 ILE 67 HA -0.18 0.08 0.66 -0.75 4.18 3.98 1hg3D1 ILE 67 HB -0.11 0.08 0.03 -0.04 1.89 1.85 1hg3D1 ILE 67 HG12 -0.16 -0.05 -0.10 -0.04 1.49 1.13 1hg3D1 ILE 67 HG13 -0.17 -0.01 -0.32 -0.04 1.21 0.66 1hg3D1 ILE 67 HG23 -0.09 -0.02 -0.23 -0.04 0.93 0.56 1hg3D1 ILE 67 HD13 -0.08 0.05 -0.13 -0.04 0.88 0.67 1hg3D1 ASP 68 H -0.08 0.46 0.27 -0.55 8.40 8.51 1hg3D1 ASP 68 HA -0.05 0.19 0.89 -0.75 4.63 4.91 1hg3D1 ASP 68 HB2 0.07 0.04 0.05 -0.04 2.71 2.83 1hg3D1 ASP 68 HB3 0.11 0.04 0.04 -0.04 2.70 2.85 1hg3D1 PRO 69 HA -0.05 0.18 0.38 -0.51 4.44 4.45 1hg3D1 PRO 69 HB2 -0.03 -0.02 0.18 -0.04 2.28 2.37 1hg3D1 PRO 69 HB3 -0.03 0.00 -0.01 -0.04 2.02 1.95 1hg3D1 PRO 69 HG2 0.01 -0.11 0.16 -0.04 2.03 2.04 1hg3D1 PRO 69 HG3 -0.01 0.23 0.14 -0.04 2.03 2.35 1hg3D1 PRO 69 HD2 0.02 0.07 0.10 -0.04 3.68 3.82 1hg3D1 PRO 69 HD3 0.02 0.11 0.26 -0.04 3.65 4.00 1hg3D1 ILE 70 H -0.07 0.42 -0.51 -0.55 8.25 7.54 1hg3D1 ILE 70 HA -0.18 0.25 1.06 -0.75 4.18 4.56 1hg3D1 ILE 70 HB -0.53 0.09 -0.03 -0.04 1.89 1.39 1hg3D1 ILE 70 HG12 -0.05 0.07 -0.16 -0.04 1.49 1.31 1hg3D1 ILE 70 HG13 -0.03 -0.02 -0.34 -0.04 1.21 0.78 1hg3D1 ILE 70 HG23 -0.42 -0.03 -0.21 -0.04 0.93 0.23 1hg3D1 ILE 70 HD13 0.06 -0.03 -0.34 -0.04 0.88 0.53 1hg3D1 LYS 71 H -0.05 0.14 0.11 -0.55 8.42 8.06 1hg3D1 LYS 71 HA 0.00 0.18 0.75 -0.75 4.32 4.50 1hg3D1 LYS 71 HB2 0.06 -0.03 0.01 -0.04 1.87 1.87 1hg3D1 LYS 71 HB3 0.02 0.07 0.09 -0.04 1.79 1.93 1hg3D1 LYS 71 HG2 -0.01 -0.03 -0.17 -0.04 1.46 1.20 1hg3D1 LYS 71 HG3 0.01 -0.01 -0.02 -0.04 1.46 1.40 1hg3D1 LYS 71 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 1hg3D1 LYS 71 HD3 -0.01 0.05 -0.01 -0.04 1.68 1.67 1hg3D1 LYS 71 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.88 1hg3D1 LYS 71 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.89 1hg3D1 PRO 72 HA 0.06 -0.02 0.41 -0.51 4.44 4.38 1hg3D1 PRO 72 HB2 0.01 0.03 0.07 -0.04 2.28 2.35 1hg3D1 PRO 72 HB3 0.01 0.02 0.07 -0.04 2.02 2.09 1hg3D1 PRO 72 HG2 0.01 0.08 0.08 -0.04 2.03 2.16 1hg3D1 PRO 72 HG3 0.02 -0.02 0.06 -0.04 2.03 2.04 1hg3D1 PRO 72 HD2 0.02 0.13 0.20 -0.04 3.68 3.98 1hg3D1 PRO 72 HD3 0.01 0.15 0.20 -0.04 3.65 3.98 1hg3D1 GLY 73 H 0.02 0.18 0.18 -0.55 8.43 8.26 1hg3D1 GLY 73 HA2 -0.07 0.03 0.28 -0.51 4.01 3.74 1hg3D1 GLY 73 HA3 -0.11 0.13 0.58 -0.51 4.01 4.10 1hg3D1 SER 74 H -0.40 0.21 0.07 -0.55 8.46 7.79 1hg3D1 SER 74 HA -0.20 0.13 0.79 -0.75 4.49 4.45 1hg3D1 SER 74 HB2 -0.24 0.03 0.24 -0.04 3.95 3.94 1hg3D1 SER 74 HB3 -0.14 -0.00 0.10 -0.04 3.93 3.84 1hg3D1 HIS 75 H -0.13 0.29 -0.07 -0.55 8.41 7.96 1hg3D1 HIS 75 HA -0.22 0.18 0.71 -0.75 4.63 4.56 1hg3D1 HIS 75 HB2 -0.09 -0.01 0.01 -0.04 3.26 3.13 1hg3D1 HIS 75 HB3 -0.54 -0.00 0.01 -0.04 3.20 2.62 1hg3D1 HIS 75 HD2 -0.05 0.12 -0.23 -0.04 6.97 6.76 1hg3D1 HIS 75 HE1 -0.07 0.00 -0.06 -0.04 7.75 7.57 1hg3D1 THR 76 H 0.02 0.15 -0.05 -0.55 8.28 7.85 1hg3D1 THR 76 HA 0.07 0.01 0.42 -0.75 4.39 4.15 1hg3D1 THR 76 HB 0.07 0.02 0.09 -0.04 4.32 4.46 1hg3D1 THR 76 HG23 0.04 0.01 -0.08 -0.04 1.22 1.16 1hg3D1 GLY 77 H 0.09 0.12 0.21 -0.55 8.43 8.30 1hg3D1 GLY 77 HA2 0.05 -0.01 0.36 -0.51 4.01 3.90 1hg3D1 GLY 77 HA3 0.06 0.09 0.46 -0.51 4.01 4.10 1hg3D1 HIS 78 H 0.31 0.48 -0.33 -0.55 8.41 8.33 1hg3D1 HIS 78 HA 0.05 0.13 0.71 -0.75 4.63 4.77 1hg3D1 HIS 78 HB2 0.09 0.10 -0.04 -0.04 3.26 3.37 1hg3D1 HIS 78 HB3 0.03 -0.08 -0.05 -0.04 3.20 3.06 1hg3D1 HIS 78 HD2 0.00 -0.04 -0.06 -0.04 6.97 6.82 1hg3D1 HIS 78 HE1 0.05 -0.01 -0.07 -0.04 7.75 7.67 1hg3D1 VAL 79 H 0.12 0.12 0.08 -0.55 8.24 8.01 1hg3D1 VAL 79 HA 0.06 0.14 0.71 -0.75 4.13 4.28 1hg3D1 VAL 79 HB 0.03 -0.20 0.19 -0.04 2.12 2.11 1hg3D1 VAL 79 HG13 0.01 0.08 -0.04 -0.04 0.97 0.98 1hg3D1 VAL 79 HG23 0.10 0.02 -0.04 -0.04 0.95 0.99 1hg3D1 LEU 80 H 0.04 0.21 0.14 -0.55 8.37 8.22 1hg3D1 LEU 80 HA 0.02 0.21 0.49 -0.75 4.35 4.31 1hg3D1 LEU 80 HB2 0.05 0.08 0.02 -0.04 1.64 1.75 1hg3D1 LEU 80 HB3 0.03 -0.06 0.15 -0.04 1.64 1.72 1hg3D1 LEU 80 HG 0.01 -0.24 -0.17 -0.04 1.64 1.20 1hg3D1 LEU 80 HD13 0.04 0.07 -0.24 -0.04 0.93 0.76 1hg3D1 LEU 80 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 1hg3D1 PRO 81 HA -0.04 0.06 0.40 -0.51 4.44 4.35 1hg3D1 PRO 81 HB2 -0.03 0.00 0.10 -0.04 2.28 2.32 1hg3D1 PRO 81 HB3 -0.04 0.11 -0.04 -0.04 2.02 2.00 1hg3D1 PRO 81 HG2 -0.04 0.12 0.13 -0.04 2.03 2.20 1hg3D1 PRO 81 HG3 -0.06 0.02 0.10 -0.04 2.03 2.05 1hg3D1 PRO 81 HD2 -0.02 0.19 0.23 -0.04 3.68 4.05 1hg3D1 PRO 81 HD3 -0.02 0.25 0.42 -0.04 3.65 4.26 1hg3D1 GLU 82 H -0.01 0.16 -0.07 -0.55 8.60 8.13 1hg3D1 GLU 82 HA -0.02 0.21 0.42 -0.75 4.29 4.14 1hg3D1 GLU 82 HB2 -0.01 0.01 -0.03 -0.04 2.09 2.02 1hg3D1 GLU 82 HB3 -0.01 0.12 0.10 -0.04 1.99 2.15 1hg3D1 GLU 82 HG2 0.00 -0.14 0.02 -0.04 2.34 2.18 1hg3D1 GLU 82 HG3 -0.00 0.03 0.02 -0.04 2.34 2.34 1hg3D1 ALA 83 H -0.00 0.09 -0.45 -0.55 8.40 7.49 1hg3D1 ALA 83 HA -0.00 0.07 0.43 -0.75 4.34 4.09 1hg3D1 ALA 83 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1hg3D1 VAL 84 H -0.02 0.44 -0.09 -0.55 8.24 8.03 1hg3D1 VAL 84 HA -0.02 -0.03 0.40 -0.75 4.13 3.73 1hg3D1 VAL 84 HB -0.04 0.19 0.09 -0.04 2.12 2.32 1hg3D1 VAL 84 HG13 -0.05 -0.01 -0.08 -0.04 0.97 0.79 1hg3D1 VAL 84 HG23 -0.02 0.02 -0.01 -0.04 0.95 0.90 1hg3D1 LYS 85 H -0.03 0.35 -0.33 -0.55 8.42 7.86 1hg3D1 LYS 85 HA -0.04 0.18 0.41 -0.75 4.32 4.11 1hg3D1 LYS 85 HB2 -0.04 0.01 0.03 -0.04 1.87 1.83 1hg3D1 LYS 85 HB3 -0.02 0.00 0.21 -0.04 1.79 1.93 1hg3D1 LYS 85 HG2 -0.03 0.07 0.03 -0.04 1.46 1.50 1hg3D1 LYS 85 HG3 -0.02 -0.08 -0.17 -0.04 1.46 1.14 1hg3D1 LYS 85 HD2 -0.04 0.03 0.05 -0.04 1.69 1.69 1hg3D1 LYS 85 HD3 -0.05 -0.03 -0.16 -0.04 1.68 1.40 1hg3D1 LYS 85 HE2 -0.03 0.24 0.11 -0.04 2.99 3.26 1hg3D1 LYS 85 HE3 -0.03 -0.15 0.01 -0.04 2.99 2.78 1hg3D1 GLU 86 H -0.01 0.60 0.01 -0.55 8.60 8.65 1hg3D1 GLU 86 HA -0.01 0.07 0.40 -0.75 4.29 3.99 1hg3D1 GLU 86 HB2 -0.01 -0.01 0.14 -0.04 2.09 2.17 1hg3D1 GLU 86 HB3 -0.01 0.01 0.13 -0.04 1.99 2.08 1hg3D1 GLU 86 HG2 -0.00 0.01 -0.07 -0.04 2.34 2.24 1hg3D1 GLU 86 HG3 -0.00 0.00 0.09 -0.04 2.34 2.39 1hg3D1 ALA 87 H -0.01 0.28 -0.60 -0.55 8.40 7.52 1hg3D1 ALA 87 HA -0.00 0.01 0.41 -0.75 4.34 4.00 1hg3D1 ALA 87 HB3 -0.01 -0.03 0.09 -0.04 1.41 1.43 1hg3D1 GLY 88 H -0.02 0.55 -0.50 -0.55 8.43 7.92 1hg3D1 GLY 88 HA2 -0.01 0.04 0.27 -0.51 4.01 3.80 1hg3D1 GLY 88 HA3 -0.01 0.11 0.78 -0.51 4.01 4.38 1hg3D1 ALA 89 H -0.03 0.19 -0.03 -0.55 8.40 7.98 1hg3D1 ALA 89 HA -0.04 0.16 0.57 -0.75 4.34 4.28 1hg3D1 ALA 89 HB3 -0.08 -0.04 0.06 -0.04 1.41 1.31 1hg3D1 VAL 90 H -0.10 0.39 0.34 -0.55 8.24 8.31 1hg3D1 VAL 90 HA -0.10 0.34 1.03 -0.75 4.13 4.64 1hg3D1 VAL 90 HB -0.03 -0.01 0.17 -0.04 2.12 2.21 1hg3D1 VAL 90 HG13 -0.01 0.05 -0.04 -0.04 0.97 0.93 1hg3D1 VAL 90 HG23 0.08 -0.05 -0.06 -0.04 0.95 0.88 1hg3D1 GLY 91 H -0.47 0.25 0.19 -0.55 8.43 7.86 1hg3D1 GLY 91 HA2 -0.55 0.15 0.46 -0.51 4.01 3.56 1hg3D1 GLY 91 HA3 -2.04 -0.00 0.25 -0.51 4.01 1.70 1hg3D1 THR 92 H -0.36 0.58 0.12 -0.55 8.28 8.07 1hg3D1 THR 92 HA -0.03 0.03 0.65 -0.75 4.39 4.29 1hg3D1 THR 92 HB -0.12 0.04 -0.25 -0.04 4.32 3.94 1hg3D1 THR 92 HG23 -0.07 0.03 -0.24 -0.04 1.22 0.90 1hg3D1 LEU 93 H 0.11 0.48 0.00 -0.55 8.37 8.42 1hg3D1 LEU 93 HA 0.16 0.27 0.71 -0.75 4.35 4.73 1hg3D1 LEU 93 HB2 0.10 0.03 0.03 -0.04 1.64 1.77 1hg3D1 LEU 93 HB3 0.13 -0.07 0.02 -0.04 1.64 1.68 1hg3D1 LEU 93 HG 0.13 0.09 -0.09 -0.04 1.64 1.72 1hg3D1 LEU 93 HD13 0.04 -0.05 -0.05 -0.04 0.93 0.83 1hg3D1 LEU 93 HD23 0.07 -0.00 -0.13 -0.04 0.89 0.79 1hg3D1 LEU 94 H 0.11 0.56 0.32 -0.55 8.37 8.81 1hg3D1 LEU 94 HA 0.12 0.12 0.72 -0.75 4.35 4.55 1hg3D1 LEU 94 HB2 0.06 0.00 -0.12 -0.04 1.64 1.53 1hg3D1 LEU 94 HB3 0.05 -0.04 0.00 -0.04 1.64 1.61 1hg3D1 LEU 94 HG 0.01 0.05 -0.63 -0.04 1.64 1.03 1hg3D1 LEU 94 HD13 -0.01 0.02 -0.20 -0.04 0.93 0.69 1hg3D1 LEU 94 HD23 -0.08 0.02 0.10 -0.04 0.89 0.89 1hg3D1 ASN 95 H 0.14 0.21 0.15 -0.55 8.53 8.48 1hg3D1 ASN 95 HA 0.08 0.08 0.33 -0.75 4.76 4.50 1hg3D1 ASN 95 HB2 0.05 -0.04 -0.02 -0.04 2.88 2.83 1hg3D1 ASN 95 HB3 0.05 0.19 -0.03 -0.04 2.79 2.96 1hg3D1 ASN 95 HD21 0.01 -0.18 0.07 -0.04 7.03 6.88 1hg3D1 ASN 95 HD22 0.02 0.70 0.22 -0.04 7.74 8.63 1hg3D1 HIS 96 H 0.18 0.12 -0.29 -0.55 8.41 7.88 1hg3D1 HIS 96 HA 0.03 0.13 0.41 -0.75 4.63 4.44 1hg3D1 HIS 96 HB2 0.05 0.13 -0.03 -0.04 3.26 3.37 1hg3D1 HIS 96 HB3 0.03 -0.00 -0.06 -0.04 3.20 3.12 1hg3D1 HIS 96 HD2 0.03 0.09 -0.04 -0.04 6.97 7.01 1hg3D1 HIS 96 HE1 0.02 0.04 -0.03 -0.04 7.75 7.74 1hg3D1 SER 97 H -0.70 0.19 0.10 -0.55 8.46 7.50 1hg3D1 SER 97 HA -0.08 0.10 0.27 -0.75 4.49 4.03 1hg3D1 SER 97 HB2 -0.27 0.08 0.14 -0.04 3.95 3.85 1hg3D1 SER 97 HB3 -0.15 -0.02 0.02 -0.04 3.93 3.73 1hg3D1 GLU 98 H 0.60 0.02 -0.49 -0.55 8.60 8.18 1hg3D1 GLU 98 HA 0.06 0.16 0.58 -0.75 4.29 4.33 1hg3D1 GLU 98 HB2 0.19 -0.03 -0.05 -0.04 2.09 2.16 1hg3D1 GLU 98 HB3 0.04 0.04 0.08 -0.04 1.99 2.11 1hg3D1 GLU 98 HG2 0.05 0.04 -0.02 -0.04 2.34 2.37 1hg3D1 GLU 98 HG3 0.15 -0.05 -0.13 -0.04 2.34 2.27 1hg3D1 ASN 99 H 0.10 0.79 -0.47 -0.55 8.53 8.41 1hg3D1 ASN 99 HA -0.03 0.13 0.53 -0.75 4.76 4.64 1hg3D1 ASN 99 HB2 -0.01 -0.06 -0.39 -0.04 2.88 2.37 1hg3D1 ASN 99 HB3 0.00 -0.09 0.09 -0.04 2.79 2.75 1hg3D1 ASN 99 HD21 -0.73 -0.01 -0.04 -0.04 7.03 6.21 1hg3D1 ASN 99 HD22 -0.44 -0.03 0.00 -0.04 7.74 7.23 1hg3D1 ARG 100 H 0.01 0.14 -0.10 -0.55 8.46 7.96 1hg3D1 ARG 100 HA 0.03 -0.01 0.29 -0.75 4.34 3.90 1hg3D1 ARG 100 HB2 0.00 -0.02 0.01 -0.04 1.90 1.85 1hg3D1 ARG 100 HB3 0.01 0.02 0.01 -0.04 1.80 1.79 1hg3D1 ARG 100 HG2 -0.00 0.03 -0.13 -0.04 1.67 1.52 1hg3D1 ARG 100 HG3 0.00 0.13 0.01 -0.04 1.67 1.77 1hg3D1 ARG 100 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.19 1hg3D1 ARG 100 HD3 -0.00 -0.04 0.00 -0.04 3.22 3.14 1hg3D1 MET 101 H 0.03 0.12 0.18 -0.55 8.47 8.26 1hg3D1 MET 101 HA 0.04 0.24 0.95 -0.75 4.52 4.99 1hg3D1 MET 101 HB2 0.05 -0.01 0.02 -0.04 2.15 2.17 1hg3D1 MET 101 HB3 0.06 -0.04 0.07 -0.04 2.03 2.08 1hg3D1 MET 101 HG2 0.13 0.15 -0.11 -0.04 2.63 2.76 1hg3D1 MET 101 HG3 0.11 -0.11 0.08 -0.04 2.56 2.60 1hg3D1 MET 101 HE3 0.07 -0.03 0.08 -0.04 2.10 2.17 1hg3D1 ILE 102 H 0.03 0.16 0.16 -0.55 8.25 8.06 1hg3D1 ILE 102 HA 0.01 0.14 0.63 -0.75 4.18 4.21 1hg3D1 ILE 102 HB 0.02 -0.03 0.20 -0.04 1.89 2.05 1hg3D1 ILE 102 HG12 0.01 0.05 0.04 -0.04 1.49 1.54 1hg3D1 ILE 102 HG13 0.02 0.03 0.01 -0.04 1.21 1.23 1hg3D1 ILE 102 HG23 0.01 -0.04 -0.06 -0.04 0.93 0.80 1hg3D1 ILE 102 HD13 0.02 0.02 0.03 -0.04 0.88 0.90 1hg3D1 LEU 103 H 0.01 0.21 0.17 -0.55 8.37 8.22 1hg3D1 LEU 103 HA 0.01 0.09 0.28 -0.75 4.35 3.98 1hg3D1 LEU 103 HB2 0.01 0.04 0.15 -0.04 1.64 1.80 1hg3D1 LEU 103 HB3 0.01 -0.05 0.13 -0.04 1.64 1.68 1hg3D1 LEU 103 HG 0.00 0.02 -0.18 -0.04 1.64 1.45 1hg3D1 LEU 103 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 1hg3D1 LEU 103 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 1hg3D1 ALA 104 H 0.01 0.07 -0.17 -0.55 8.40 7.77 1hg3D1 ALA 104 HA 0.00 0.11 0.41 -0.75 4.34 4.11 1hg3D1 ALA 104 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 1hg3D1 ASP 105 H 0.01 0.15 -0.12 -0.55 8.40 7.89 1hg3D1 ASP 105 HA 0.01 0.09 0.46 -0.75 4.63 4.43 1hg3D1 ASP 105 HB2 0.03 -0.01 0.19 -0.04 2.71 2.89 1hg3D1 ASP 105 HB3 0.04 0.02 0.07 -0.04 2.70 2.79 1hg3D1 LEU 106 H 0.02 0.45 -0.23 -0.55 8.37 8.07 1hg3D1 LEU 106 HA 0.02 0.01 0.38 -0.75 4.35 4.01 1hg3D1 LEU 106 HB2 0.02 -0.05 -0.08 -0.04 1.64 1.49 1hg3D1 LEU 106 HB3 0.01 0.13 0.05 -0.04 1.64 1.79 1hg3D1 LEU 106 HG 0.04 -0.11 -0.04 -0.04 1.64 1.48 1hg3D1 LEU 106 HD13 0.02 0.02 -0.08 -0.04 0.93 0.85 1hg3D1 LEU 106 HD23 0.02 0.01 -0.10 -0.04 0.89 0.79 1hg3D1 GLU 107 H 0.00 0.44 -0.01 -0.55 8.60 8.49 1hg3D1 GLU 107 HA -0.00 0.13 0.50 -0.75 4.29 4.17 1hg3D1 GLU 107 HB2 -0.00 0.11 0.13 -0.04 2.09 2.28 1hg3D1 GLU 107 HB3 0.00 -0.00 0.12 -0.04 1.99 2.06 1hg3D1 GLU 107 HG2 -0.00 -0.02 -0.00 -0.04 2.34 2.27 1hg3D1 GLU 107 HG3 -0.00 0.04 0.01 -0.04 2.34 2.35 1hg3D1 ALA 108 H -0.00 0.34 -0.33 -0.55 8.40 7.86 1hg3D1 ALA 108 HA -0.01 0.06 0.50 -0.75 4.34 4.14 1hg3D1 ALA 108 HB3 -0.01 0.02 0.15 -0.04 1.41 1.53 1hg3D1 ALA 109 H -0.01 0.56 -0.11 -0.55 8.40 8.29 1hg3D1 ALA 109 HA -0.04 -0.00 0.31 -0.75 4.34 3.85 1hg3D1 ALA 109 HB3 -0.05 0.02 0.04 -0.04 1.41 1.38 1hg3D1 ILE 110 H -0.02 0.45 -0.22 -0.55 8.25 7.91 1hg3D1 ILE 110 HA -0.02 0.01 0.37 -0.75 4.18 3.79 1hg3D1 ILE 110 HB -0.01 0.09 0.14 -0.04 1.89 2.07 1hg3D1 ILE 110 HG12 0.00 -0.11 -0.06 -0.04 1.49 1.29 1hg3D1 ILE 110 HG13 -0.00 0.26 0.06 -0.04 1.21 1.49 1hg3D1 ILE 110 HG23 -0.01 0.02 -0.16 -0.04 0.93 0.74 1hg3D1 ILE 110 HD13 0.01 -0.02 -0.15 -0.04 0.88 0.68 1hg3D1 ARG 111 H -0.02 0.49 -0.17 -0.55 8.46 8.21 1hg3D1 ARG 111 HA -0.02 0.07 0.40 -0.75 4.34 4.03 1hg3D1 ARG 111 HB2 -0.02 0.09 0.18 -0.04 1.90 2.10 1hg3D1 ARG 111 HB3 -0.02 -0.07 0.03 -0.04 1.80 1.70 1hg3D1 ARG 111 HG2 -0.01 0.44 0.20 -0.04 1.67 2.25 1hg3D1 ARG 111 HG3 -0.01 -0.10 0.05 -0.04 1.67 1.56 1hg3D1 ARG 111 HD2 -0.01 -0.06 0.03 -0.04 3.22 3.14 1hg3D1 ARG 111 HD3 -0.02 -0.01 0.03 -0.04 3.22 3.18 1hg3D1 ARG 112 H -0.03 0.64 -0.18 -0.55 8.46 8.34 1hg3D1 ARG 112 HA -0.03 -0.04 0.36 -0.75 4.34 3.88 1hg3D1 ARG 112 HB2 -0.03 0.27 0.17 -0.04 1.90 2.26 1hg3D1 ARG 112 HB3 -0.04 0.08 0.05 -0.04 1.80 1.84 1hg3D1 ARG 112 HG2 -0.04 -0.04 -0.01 -0.04 1.67 1.54 1hg3D1 ARG 112 HG3 -0.03 -0.08 0.02 -0.04 1.67 1.54 1hg3D1 ARG 112 HD2 -0.02 -0.03 0.00 -0.04 3.22 3.12 1hg3D1 ARG 112 HD3 -0.03 -0.01 -0.13 -0.04 3.22 3.01 1hg3D1 ALA 113 H -0.04 0.55 -0.35 -0.55 8.40 8.02 1hg3D1 ALA 113 HA -0.05 -0.07 0.37 -0.75 4.34 3.83 1hg3D1 ALA 113 HB3 -0.06 0.06 -0.00 -0.04 1.41 1.37 1hg3D1 GLU 114 H -0.03 0.43 -0.21 -0.55 8.60 8.24 1hg3D1 GLU 114 HA -0.03 0.10 0.50 -0.75 4.29 4.10 1hg3D1 GLU 114 HB2 -0.02 0.06 0.19 -0.04 2.09 2.28 1hg3D1 GLU 114 HB3 -0.02 -0.05 0.04 -0.04 1.99 1.92 1hg3D1 GLU 114 HG2 -0.03 -0.00 0.02 -0.04 2.34 2.30 1hg3D1 GLU 114 HG3 -0.03 0.29 0.11 -0.04 2.34 2.67 1hg3D1 GLU 115 H -0.02 0.54 -0.02 -0.55 8.60 8.54 1hg3D1 GLU 115 HA -0.02 0.00 0.34 -0.75 4.29 3.86 1hg3D1 GLU 115 HB2 -0.02 0.09 0.08 -0.04 2.09 2.19 1hg3D1 GLU 115 HB3 -0.02 -0.09 0.05 -0.04 1.99 1.90 1hg3D1 GLU 115 HG2 -0.02 -0.06 0.03 -0.04 2.34 2.26 1hg3D1 GLU 115 HG3 -0.02 0.46 0.09 -0.04 2.34 2.83 1hg3D1 VAL 116 H -0.03 0.30 -0.45 -0.55 8.24 7.50 1hg3D1 VAL 116 HA -0.02 0.05 0.58 -0.75 4.13 3.99 1hg3D1 VAL 116 HB -0.04 0.14 0.02 -0.04 2.12 2.21 1hg3D1 VAL 116 HG13 -0.04 0.00 -0.24 -0.04 0.97 0.64 1hg3D1 VAL 116 HG23 -0.02 -0.08 -0.10 -0.04 0.95 0.71 1hg3D1 GLY 117 H -0.03 0.30 -0.38 -0.55 8.43 7.78 1hg3D1 GLY 117 HA2 -0.03 0.04 0.29 -0.51 4.01 3.80 1hg3D1 GLY 117 HA3 -0.03 0.03 0.55 -0.51 4.01 4.04 1hg3D1 LEU 118 H -0.06 0.80 0.09 -0.55 8.37 8.66 1hg3D1 LEU 118 HA -0.13 0.23 0.65 -0.75 4.35 4.34 1hg3D1 LEU 118 HB2 -0.10 -0.07 -0.01 -0.04 1.64 1.42 1hg3D1 LEU 118 HB3 -0.17 -0.06 -0.26 -0.04 1.64 1.10 1hg3D1 LEU 118 HG -0.08 0.07 -0.37 -0.04 1.64 1.21 1hg3D1 LEU 118 HD13 -0.09 -0.05 -0.18 -0.04 0.93 0.57 1hg3D1 LEU 118 HD23 -0.15 0.03 -0.38 -0.04 0.89 0.35 1hg3D1 MET 119 H -0.20 0.59 0.26 -0.55 8.47 8.56 1hg3D1 MET 119 HA -0.01 0.15 0.46 -0.75 4.52 4.36 1hg3D1 MET 119 HB2 -0.14 -0.07 0.11 -0.04 2.15 2.01 1hg3D1 MET 119 HB3 0.25 -0.07 -0.03 -0.04 2.03 2.14 1hg3D1 MET 119 HG2 0.08 0.23 -0.08 -0.04 2.63 2.82 1hg3D1 MET 119 HG3 0.01 0.12 -0.03 -0.04 2.56 2.62 1hg3D1 MET 119 HE3 0.18 0.03 -0.15 -0.04 2.10 2.12 1hg3D1 THR 120 H 0.07 0.18 0.23 -0.55 8.28 8.21 1hg3D1 THR 120 HA 0.05 0.28 1.03 -0.75 4.39 5.00 1hg3D1 THR 120 HB 0.04 -0.04 -0.05 -0.04 4.32 4.22 1hg3D1 THR 120 HG23 -0.02 0.05 -0.15 -0.04 1.22 1.07 1hg3D1 MET 121 H 0.18 0.62 0.13 -0.55 8.47 8.84 1hg3D1 MET 121 HA 0.27 0.20 0.76 -0.75 4.52 5.00 1hg3D1 MET 121 HB2 0.32 0.02 -0.23 -0.04 2.15 2.21 1hg3D1 MET 121 HB3 0.22 -0.05 0.03 -0.04 2.03 2.18 1hg3D1 MET 121 HG2 0.08 -0.07 -0.33 -0.04 2.63 2.26 1hg3D1 MET 121 HG3 0.09 0.05 -0.27 -0.04 2.56 2.39 1hg3D1 MET 121 HE3 -0.48 0.02 -0.26 -0.04 2.10 1.34 1hg3D1 VAL 122 H 0.11 0.75 0.15 -0.55 8.24 8.70 1hg3D1 VAL 122 HA 0.08 0.07 0.83 -0.75 4.13 4.36 1hg3D1 VAL 122 HB 0.05 0.05 0.06 -0.04 2.12 2.23 1hg3D1 VAL 122 HG13 0.04 0.01 -0.18 -0.04 0.97 0.80 1hg3D1 VAL 122 HG23 0.04 -0.00 -0.12 -0.04 0.95 0.83 1hg3D1 CYS 123 H 0.07 0.73 0.27 -0.55 8.50 9.02 1hg3D1 CYS 123 HA 0.03 0.13 0.74 -0.75 4.58 4.73 1hg3D1 CYS 123 HB2 0.01 0.22 -0.18 -0.04 2.97 2.98 1hg3D1 CYS 123 HB3 -0.05 -0.03 0.09 -0.04 2.97 2.93 1hg3D1 SER 124 H -0.01 0.71 0.37 -0.55 8.46 8.99 1hg3D1 SER 124 HA -0.00 0.15 0.76 -0.75 4.49 4.64 1hg3D1 SER 124 HB2 0.00 -0.17 -0.11 -0.04 3.95 3.63 1hg3D1 SER 124 HB3 0.01 0.15 -0.27 -0.04 3.93 3.78 1hg3D1 ASN 125 H -0.01 0.08 0.16 -0.55 8.53 8.22 1hg3D1 ASN 125 HA -0.03 0.36 0.99 -0.75 4.76 5.33 1hg3D1 ASN 125 HB2 -0.02 -0.01 0.20 -0.04 2.88 3.00 1hg3D1 ASN 125 HB3 -0.03 0.04 0.06 -0.04 2.79 2.82 1hg3D1 ASN 125 HD21 -0.01 -0.01 -0.03 -0.04 7.03 6.95 1hg3D1 ASN 125 HD22 -0.01 0.00 -0.04 -0.04 7.74 7.65 1hg3D1 ASN 126 H -0.01 0.12 0.11 -0.55 8.53 8.21 1hg3D1 ASN 126 HA -0.00 0.21 0.40 -0.75 4.76 4.62 1hg3D1 ASN 126 HB2 -0.00 0.05 0.18 -0.04 2.88 3.07 1hg3D1 ASN 126 HB3 -0.01 0.20 -0.05 -0.04 2.79 2.90 1hg3D1 ASN 126 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.98 1hg3D1 ASN 126 HD22 -0.00 0.11 -0.03 -0.04 7.74 7.77 1hg3D1 PRO 127 HA 0.00 0.15 0.39 -0.51 4.44 4.47 1hg3D1 PRO 127 HB2 0.00 -0.02 0.07 -0.04 2.28 2.29 1hg3D1 PRO 127 HB3 0.00 0.13 -0.09 -0.04 2.02 2.02 1hg3D1 PRO 127 HG2 -0.00 0.06 0.04 -0.04 2.03 2.09 1hg3D1 PRO 127 HG3 -0.00 0.17 0.08 -0.04 2.03 2.23 1hg3D1 PRO 127 HD2 -0.00 0.09 0.20 -0.04 3.68 3.92 1hg3D1 PRO 127 HD3 -0.00 0.16 0.22 -0.04 3.65 3.99 1hg3D1 ALA 128 H -0.00 0.14 -0.09 -0.55 8.40 7.90 1hg3D1 ALA 128 HA 0.00 0.15 0.37 -0.75 4.34 4.10 1hg3D1 ALA 128 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 1hg3D1 VAL 129 H -0.00 0.05 -0.23 -0.55 8.24 7.50 1hg3D1 VAL 129 HA 0.00 0.09 0.45 -0.75 4.13 3.92 1hg3D1 VAL 129 HB -0.00 -0.14 0.16 -0.04 2.12 2.10 1hg3D1 VAL 129 HG13 0.00 0.03 -0.01 -0.04 0.97 0.95 1hg3D1 VAL 129 HG23 -0.00 0.01 0.04 -0.04 0.95 0.96 1hg3D1 SER 130 H 0.00 0.45 -0.22 -0.55 8.46 8.14 1hg3D1 SER 130 HA 0.01 0.02 0.32 -0.75 4.49 4.09 1hg3D1 SER 130 HB2 0.00 0.20 0.17 -0.04 3.95 4.28 1hg3D1 SER 130 HB3 0.01 0.05 -0.04 -0.04 3.93 3.90 1hg3D1 ALA 131 H 0.00 0.43 -0.22 -0.55 8.40 8.07 1hg3D1 ALA 131 HA 0.00 0.10 0.36 -0.75 4.34 4.05 1hg3D1 ALA 131 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 1hg3D1 ALA 132 H 0.00 0.37 -0.11 -0.55 8.40 8.11 1hg3D1 ALA 132 HA 0.00 0.04 0.37 -0.75 4.34 4.00 1hg3D1 ALA 132 HB3 0.00 -0.00 0.10 -0.04 1.41 1.47 1hg3D1 VAL 133 H 0.01 0.57 -0.19 -0.55 8.24 8.08 1hg3D1 VAL 133 HA 0.01 -0.02 0.35 -0.75 4.13 3.71 1hg3D1 VAL 133 HB 0.01 0.09 0.05 -0.04 2.12 2.24 1hg3D1 VAL 133 HG13 0.02 0.01 -0.25 -0.04 0.97 0.72 1hg3D1 VAL 133 HG23 0.01 0.01 -0.08 -0.04 0.95 0.86 1hg3D1 ALA 134 H 0.01 0.40 -0.34 -0.55 8.40 7.92 1hg3D1 ALA 134 HA -0.00 0.05 0.34 -0.75 4.34 3.98 1hg3D1 ALA 134 HB3 0.00 0.06 0.11 -0.04 1.41 1.54 1hg3D1 ALA 135 H -0.00 0.40 -0.22 -0.55 8.40 8.03 1hg3D1 ALA 135 HA -0.00 0.09 0.36 -0.75 4.34 4.04 1hg3D1 ALA 135 HB3 -0.00 0.00 0.08 -0.04 1.41 1.45 1hg3D1 LEU 136 H -0.00 0.38 -0.72 -0.55 8.37 7.49 1hg3D1 LEU 136 HA -0.00 0.03 0.61 -0.75 4.35 4.22 1hg3D1 LEU 136 HB2 0.00 0.23 0.02 -0.04 1.64 1.85 1hg3D1 LEU 136 HB3 -0.00 -0.12 0.08 -0.04 1.64 1.55 1hg3D1 LEU 136 HG 0.00 0.25 0.02 -0.04 1.64 1.87 1hg3D1 LEU 136 HD13 0.01 -0.06 -0.07 -0.04 0.93 0.76 1hg3D1 LEU 136 HD23 0.00 -0.03 -0.09 -0.04 0.89 0.73 1hg3D1 ASN 137 H -0.01 0.51 -0.38 -0.55 8.53 8.10 1hg3D1 ASN 137 HA -0.02 0.13 0.34 -0.75 4.76 4.46 1hg3D1 ASN 137 HB2 -0.01 -0.01 -0.22 -0.04 2.88 2.59 1hg3D1 ASN 137 HB3 -0.02 0.04 -0.00 -0.04 2.79 2.78 1hg3D1 ASN 137 HD21 -0.03 -0.04 -0.01 -0.04 7.03 6.91 1hg3D1 ASN 137 HD22 -0.02 -0.03 0.02 -0.04 7.74 7.67 1hg3D1 PRO 138 HA -0.02 0.10 0.51 -0.51 4.44 4.53 1hg3D1 PRO 138 HB2 0.02 0.07 -0.18 -0.04 2.28 2.14 1hg3D1 PRO 138 HB3 0.02 -0.10 -0.03 -0.04 2.02 1.88 1hg3D1 PRO 138 HG2 0.02 -0.05 -0.19 -0.04 2.03 1.76 1hg3D1 PRO 138 HG3 0.01 -0.01 -0.19 -0.04 2.03 1.80 1hg3D1 PRO 138 HD2 -0.01 0.04 -0.04 -0.04 3.68 3.64 1hg3D1 PRO 138 HD3 -0.01 0.13 -0.01 -0.04 3.65 3.72 1hg3D1 ASP 139 H -0.02 0.06 0.25 -0.55 8.40 8.14 1hg3D1 ASP 139 HA -0.24 0.17 0.57 -0.75 4.63 4.37 1hg3D1 ASP 139 HB2 -0.03 0.12 0.30 -0.04 2.71 3.06 1hg3D1 ASP 139 HB3 -0.63 0.01 0.12 -0.04 2.70 2.15 1hg3D1 TYR 140 H 0.09 0.46 0.28 -0.55 8.29 8.58 1hg3D1 TYR 140 HA 0.02 0.34 1.00 -0.75 4.56 5.17 1hg3D1 TYR 140 HB2 0.05 -0.16 -0.03 -0.04 3.06 2.88 1hg3D1 TYR 140 HB3 0.02 0.01 -0.12 -0.04 2.98 2.85 1hg3D1 TYR 140 HD2 0.07 0.04 -0.17 -0.04 7.15 7.04 1hg3D1 TYR 140 HE2 0.07 0.03 -0.09 -0.04 6.85 6.81 1hg3D1 VAL 141 H 0.13 0.76 0.29 -0.55 8.24 8.87 1hg3D1 VAL 141 HA 0.07 0.35 0.91 -0.75 4.13 4.70 1hg3D1 VAL 141 HB 0.04 0.04 -0.14 -0.04 2.12 2.01 1hg3D1 VAL 141 HG13 0.04 0.03 -0.06 -0.04 0.97 0.94 1hg3D1 VAL 141 HG23 0.03 -0.02 -0.20 -0.04 0.95 0.71 1hg3D1 ALA 142 H 0.05 0.68 0.09 -0.55 8.40 8.68 1hg3D1 ALA 142 HA 0.03 0.31 0.92 -0.75 4.34 4.84 1hg3D1 ALA 142 HB3 0.03 -0.03 -0.21 -0.04 1.41 1.17 1hg3D1 VAL 143 H 0.01 0.63 0.26 -0.55 8.24 8.59 1hg3D1 VAL 143 HA -0.00 0.04 0.57 -0.75 4.13 3.98 1hg3D1 VAL 143 HB 0.00 -0.03 0.11 -0.04 2.12 2.16 1hg3D1 VAL 143 HG13 -0.00 0.02 -0.21 -0.04 0.97 0.73 1hg3D1 VAL 143 HG23 0.01 0.08 0.02 -0.04 0.95 1.02 1hg3D1 GLU 144 H -0.02 0.63 0.25 -0.55 8.60 8.91 1hg3D1 GLU 144 HA -0.01 0.31 0.89 -0.75 4.29 4.73 1hg3D1 GLU 144 HB2 -0.08 -0.03 0.08 -0.04 2.09 2.02 1hg3D1 GLU 144 HB3 -0.03 -0.04 -0.16 -0.04 1.99 1.71 1hg3D1 GLU 144 HG2 -0.00 -0.01 -0.11 -0.04 2.34 2.17 1hg3D1 GLU 144 HG3 -0.01 0.05 -0.60 -0.04 2.34 1.73 1hg3D1 PRO 145 HA -0.01 0.23 0.62 -0.51 4.44 4.76 1hg3D1 PRO 145 HB2 -0.00 -0.07 0.16 -0.04 2.28 2.32 1hg3D1 PRO 145 HB3 -0.01 0.01 0.15 -0.04 2.02 2.13 1hg3D1 PRO 145 HG2 -0.00 0.12 0.12 -0.04 2.03 2.22 1hg3D1 PRO 145 HG3 -0.01 0.04 0.07 -0.04 2.03 2.08 1hg3D1 PRO 145 HD2 -0.00 0.21 0.27 -0.04 3.68 4.12 1hg3D1 PRO 145 HD3 -0.01 0.14 -0.03 -0.04 3.65 3.72 1hg3D1 PRO 146 HA -0.02 0.04 0.51 -0.51 4.44 4.46 1hg3D1 PRO 146 HB2 -0.01 0.02 0.10 -0.04 2.28 2.35 1hg3D1 PRO 146 HB3 -0.02 0.03 0.13 -0.04 2.02 2.12 1hg3D1 PRO 146 HG2 -0.02 0.03 0.17 -0.04 2.03 2.16 1hg3D1 PRO 146 HG3 -0.05 0.07 0.19 -0.04 2.03 2.21 1hg3D1 PRO 146 HD2 -0.01 0.05 0.34 -0.04 3.68 4.01 1hg3D1 PRO 146 HD3 -0.02 0.33 0.51 -0.04 3.65 4.42 1hg3D1 GLU 147 H -0.00 0.17 -0.13 -0.55 8.60 8.08 1hg3D1 GLU 147 HA 0.00 0.10 0.39 -0.75 4.29 4.04 1hg3D1 GLU 147 HB2 0.00 0.05 -0.06 -0.04 2.09 2.04 1hg3D1 GLU 147 HB3 0.00 0.03 0.12 -0.04 1.99 2.11 1hg3D1 GLU 147 HG2 -0.00 0.04 0.04 -0.04 2.34 2.39 1hg3D1 GLU 147 HG3 -0.00 -0.03 0.08 -0.04 2.34 2.34 1hg3D1 LEU 148 H 0.00 0.34 -0.58 -0.55 8.37 7.58 1hg3D1 LEU 148 HA 0.01 0.15 0.92 -0.75 4.35 4.68 1hg3D1 LEU 148 HB2 0.00 0.15 0.01 -0.04 1.64 1.76 1hg3D1 LEU 148 HB3 0.01 0.11 0.01 -0.04 1.64 1.72 1hg3D1 LEU 148 HG 0.00 -0.11 -0.14 -0.04 1.64 1.35 1hg3D1 LEU 148 HD13 0.00 0.05 -0.10 -0.04 0.93 0.84 1hg3D1 LEU 148 HD23 0.00 0.02 -0.20 -0.04 0.89 0.68 1hg3D1 ILE 149 H 0.01 0.31 -0.07 -0.55 8.25 7.95 1hg3D1 ILE 149 HA 0.03 -0.04 0.30 -0.75 4.18 3.72 1hg3D1 ILE 149 HB 0.03 0.12 0.09 -0.04 1.89 2.09 1hg3D1 ILE 149 HG12 -0.01 0.04 0.23 -0.04 1.49 1.71 1hg3D1 ILE 149 HG13 -0.01 -0.03 0.08 -0.04 1.21 1.20 1hg3D1 ILE 149 HG23 0.11 -0.02 -0.08 -0.04 0.93 0.89 1hg3D1 ILE 149 HD13 -0.03 -0.00 -0.08 -0.04 0.88 0.72 1hg3D1 GLY 150 H 0.03 0.00 -0.41 -0.55 8.43 7.51 1hg3D1 GLY 150 HA2 0.06 0.07 0.86 -0.51 4.01 4.49 1hg3D1 GLY 150 HA3 0.07 0.05 0.28 -0.51 4.01 3.89 1hg3D1 THR 151 H 0.02 0.12 0.02 -0.55 8.28 7.90 1hg3D1 THR 151 HA 0.02 0.12 0.39 -0.75 4.39 4.16 1hg3D1 THR 151 HB 0.01 0.04 0.13 -0.04 4.32 4.46 1hg3D1 THR 151 HG23 0.01 0.00 0.08 -0.04 1.22 1.28 1hg3D1 GLY 152 H 0.02 0.03 -0.51 -0.55 8.43 7.42 1hg3D1 GLY 152 HA2 0.01 -0.08 0.19 -0.51 4.01 3.61 1hg3D1 GLY 152 HA3 0.01 0.16 0.48 -0.51 4.01 4.15 1hg3D1 ILE 153 H 0.01 0.01 -0.35 -0.55 8.25 7.37 1hg3D1 ILE 153 HA 0.00 0.20 0.75 -0.75 4.18 4.39 1hg3D1 ILE 153 HB 0.01 -0.06 0.07 -0.04 1.89 1.87 1hg3D1 ILE 153 HG12 0.00 0.06 -0.10 -0.04 1.49 1.41 1hg3D1 ILE 153 HG13 0.01 -0.01 -0.23 -0.04 1.21 0.93 1hg3D1 ILE 153 HG23 0.00 0.03 -0.09 -0.04 0.93 0.83 1hg3D1 ILE 153 HD13 0.00 -0.00 -0.01 -0.04 0.88 0.83 1hg3D1 PRO 154 HA -0.00 -0.01 0.20 -0.51 4.44 4.12 1hg3D1 PRO 154 HB2 -0.00 -0.11 0.07 -0.04 2.28 2.20 1hg3D1 PRO 154 HB3 -0.01 -0.06 0.03 -0.04 2.02 1.94 1hg3D1 PRO 154 HG2 -0.00 -0.01 0.11 -0.04 2.03 2.09 1hg3D1 PRO 154 HG3 -0.00 0.21 0.12 -0.04 2.03 2.32 1hg3D1 PRO 154 HD2 -0.00 0.05 0.22 -0.04 3.68 3.91 1hg3D1 PRO 154 HD3 -0.00 0.47 0.39 -0.04 3.65 4.47 1hg3D1 VAL 155 H -0.00 0.22 0.15 -0.55 8.24 8.06 1hg3D1 VAL 155 HA -0.00 0.21 0.57 -0.75 4.13 4.16 1hg3D1 VAL 155 HB -0.00 -0.02 0.06 -0.04 2.12 2.12 1hg3D1 VAL 155 HG13 0.00 0.15 0.22 -0.04 0.97 1.30 1hg3D1 VAL 155 HG23 -0.00 -0.02 -0.07 -0.04 0.95 0.81 1hg3D1 SER 156 H -0.00 -0.06 -0.18 -0.55 8.46 7.67 1hg3D1 SER 156 HA -0.00 0.13 0.33 -0.75 4.49 4.20 1hg3D1 SER 156 HB2 -0.01 0.04 -0.05 -0.04 3.95 3.89 1hg3D1 SER 156 HB3 -0.01 0.04 0.02 -0.04 3.93 3.95 1hg3D1 LYS 157 H -0.00 -0.02 -0.53 -0.55 8.42 7.31 1hg3D1 LYS 157 HA -0.00 0.09 0.50 -0.75 4.32 4.16 1hg3D1 LYS 157 HB2 -0.00 0.10 0.11 -0.04 1.87 2.03 1hg3D1 LYS 157 HB3 -0.00 0.01 -0.05 -0.04 1.79 1.71 1hg3D1 LYS 157 HG2 -0.01 0.04 -0.02 -0.04 1.46 1.43 1hg3D1 LYS 157 HG3 -0.01 -0.12 -0.02 -0.04 1.46 1.26 1hg3D1 LYS 157 HD2 -0.00 0.02 0.06 -0.04 1.69 1.73 1hg3D1 LYS 157 HD3 -0.00 0.03 0.00 -0.04 1.68 1.67 1hg3D1 LYS 157 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.96 1hg3D1 LYS 157 HE3 -0.01 -0.09 0.01 -0.04 2.99 2.86 1hg3D1 ALA 158 H -0.00 0.47 -0.01 -0.55 8.40 8.31 1hg3D1 ALA 158 HA -0.00 0.08 0.77 -0.75 4.34 4.43 1hg3D1 ALA 158 HB3 -0.00 0.00 0.01 -0.04 1.41 1.39 1hg3D1 LYS 159 H -0.00 0.09 0.15 -0.55 8.42 8.11 1hg3D1 LYS 159 HA -0.00 -0.06 0.38 -0.75 4.32 3.88 1hg3D1 LYS 159 HB2 -0.00 0.35 0.20 -0.04 1.87 2.38 1hg3D1 LYS 159 HB3 -0.00 -0.13 0.26 -0.04 1.79 1.87 1hg3D1 LYS 159 HG2 -0.00 -0.02 0.03 -0.04 1.46 1.44 1hg3D1 LYS 159 HG3 -0.00 -0.03 -0.27 -0.04 1.46 1.13 1hg3D1 LYS 159 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 1hg3D1 LYS 159 HD3 -0.00 0.04 -0.02 -0.04 1.68 1.65 1hg3D1 LYS 159 HE2 -0.00 -0.02 0.09 -0.04 2.99 3.01 1hg3D1 LYS 159 HE3 -0.00 -0.00 0.05 -0.04 2.99 2.99 1hg3D1 PRO 160 HA -0.00 0.17 0.40 -0.51 4.44 4.50 1hg3D1 PRO 160 HB2 -0.00 -0.05 0.00 -0.04 2.28 2.19 1hg3D1 PRO 160 HB3 -0.00 0.08 0.07 -0.04 2.02 2.13 1hg3D1 PRO 160 HG2 -0.00 0.05 0.01 -0.04 2.03 2.05 1hg3D1 PRO 160 HG3 -0.00 0.32 -0.38 -0.04 2.03 1.92 1hg3D1 PRO 160 HD2 -0.00 -0.00 0.14 -0.04 3.68 3.77 1hg3D1 PRO 160 HD3 -0.00 -0.04 -0.22 -0.04 3.65 3.36 1hg3D1 GLU 161 H -0.00 0.11 -0.29 -0.55 8.60 7.87 1hg3D1 GLU 161 HA -0.00 0.10 0.40 -0.75 4.29 4.03 1hg3D1 GLU 161 HB2 -0.00 0.02 -0.06 -0.04 2.09 2.00 1hg3D1 GLU 161 HB3 -0.00 0.05 0.08 -0.04 1.99 2.07 1hg3D1 GLU 161 HG2 -0.00 0.05 0.03 -0.04 2.34 2.38 1hg3D1 GLU 161 HG3 -0.00 0.04 0.05 -0.04 2.34 2.39 1hg3D1 VAL 162 H -0.00 0.37 -0.32 -0.55 8.24 7.74 1hg3D1 VAL 162 HA -0.00 -0.04 0.37 -0.75 4.13 3.71 1hg3D1 VAL 162 HB -0.00 0.30 0.11 -0.04 2.12 2.49 1hg3D1 VAL 162 HG13 -0.00 -0.03 -0.09 -0.04 0.97 0.81 1hg3D1 VAL 162 HG23 -0.00 -0.05 0.10 -0.04 0.95 0.96 1hg3D1 ILE 163 H -0.00 0.35 -0.42 -0.55 8.25 7.63 1hg3D1 ILE 163 HA 0.00 0.07 0.57 -0.75 4.18 4.07 1hg3D1 ILE 163 HB -0.00 0.15 0.17 -0.04 1.89 2.17 1hg3D1 ILE 163 HG12 -0.00 -0.03 -0.07 -0.04 1.49 1.36 1hg3D1 ILE 163 HG13 -0.00 -0.01 -0.08 -0.04 1.21 1.08 1hg3D1 ILE 163 HG23 0.00 0.03 -0.15 -0.04 0.93 0.77 1hg3D1 ILE 163 HD13 -0.00 -0.01 -0.16 -0.04 0.88 0.66 1hg3D1 THR 164 H 0.00 0.46 0.12 -0.55 8.28 8.31 1hg3D1 THR 164 HA 0.00 0.23 0.49 -0.75 4.39 4.35 1hg3D1 THR 164 HB -0.00 -0.08 0.18 -0.04 4.32 4.39 1hg3D1 THR 164 HG23 0.00 -0.00 -0.12 -0.04 1.22 1.06 1hg3D1 ASN 165 H 0.00 0.75 0.01 -0.55 8.53 8.75 1hg3D1 ASN 165 HA 0.00 0.05 0.43 -0.75 4.76 4.49 1hg3D1 ASN 165 HB2 0.00 0.03 0.05 -0.04 2.88 2.92 1hg3D1 ASN 165 HB3 0.00 -0.08 0.03 -0.04 2.79 2.70 1hg3D1 ASN 165 HD21 -0.00 -0.02 0.01 -0.04 7.03 6.97 1hg3D1 ASN 165 HD22 0.00 0.02 0.01 -0.04 7.74 7.73 1hg3D1 THR 166 H 0.00 0.25 -0.58 -0.55 8.28 7.40 1hg3D1 THR 166 HA 0.00 -0.05 0.42 -0.75 4.39 4.01 1hg3D1 THR 166 HB 0.01 0.20 0.18 -0.04 4.32 4.66 1hg3D1 THR 166 HG23 0.01 -0.02 -0.16 -0.04 1.22 1.01 1hg3D1 VAL 167 H 0.01 0.64 -0.01 -0.55 8.24 8.33 1hg3D1 VAL 167 HA 0.01 0.03 0.31 -0.75 4.13 3.72 1hg3D1 VAL 167 HB 0.00 0.04 0.16 -0.04 2.12 2.29 1hg3D1 VAL 167 HG13 0.01 0.00 0.01 -0.04 0.97 0.95 1hg3D1 VAL 167 HG23 0.01 0.13 -0.03 -0.04 0.95 1.02 1hg3D1 GLU 168 H 0.00 0.42 -0.37 -0.55 8.60 8.11 1hg3D1 GLU 168 HA 0.00 0.07 0.44 -0.75 4.29 4.05 1hg3D1 GLU 168 HB2 0.00 -0.02 0.16 -0.04 2.09 2.19 1hg3D1 GLU 168 HB3 0.00 -0.06 -0.00 -0.04 1.99 1.89 1hg3D1 GLU 168 HG2 0.00 -0.02 0.01 -0.04 2.34 2.30 1hg3D1 GLU 168 HG3 0.00 0.36 0.11 -0.04 2.34 2.78 1hg3D1 LEU 169 H 0.00 0.66 0.05 -0.55 8.37 8.54 1hg3D1 LEU 169 HA 0.00 -0.02 0.38 -0.75 4.35 3.96 1hg3D1 LEU 169 HB2 0.00 0.11 0.20 -0.04 1.64 1.91 1hg3D1 LEU 169 HB3 0.00 -0.07 -0.05 -0.04 1.64 1.49 1hg3D1 LEU 169 HG 0.00 0.06 0.09 -0.04 1.64 1.74 1hg3D1 LEU 169 HD13 0.00 -0.05 -0.14 -0.04 0.93 0.70 1hg3D1 LEU 169 HD23 0.00 -0.01 0.01 -0.04 0.89 0.84 1hg3D1 VAL 170 H 0.00 0.83 -0.14 -0.55 8.24 8.39 1hg3D1 VAL 170 HA 0.00 -0.05 0.36 -0.75 4.13 3.69 1hg3D1 VAL 170 HB 0.01 0.10 0.00 -0.04 2.12 2.19 1hg3D1 VAL 170 HG13 0.00 0.02 -0.22 -0.04 0.97 0.73 1hg3D1 VAL 170 HG23 0.01 -0.00 -0.12 -0.04 0.95 0.80 1hg3D1 LYS 171 H 0.00 0.49 -0.20 -0.55 8.42 8.16 1hg3D1 LYS 171 HA -0.00 0.07 0.23 -0.75 4.32 3.86 1hg3D1 LYS 171 HB2 0.00 0.13 0.20 -0.04 1.87 2.16 1hg3D1 LYS 171 HB3 0.00 0.04 0.17 -0.04 1.79 1.96 1hg3D1 LYS 171 HG2 -0.00 -0.05 -0.13 -0.04 1.46 1.23 1hg3D1 LYS 171 HG3 -0.00 0.01 0.09 -0.04 1.46 1.52 1hg3D1 LYS 171 HD2 0.00 0.04 0.03 -0.04 1.69 1.72 1hg3D1 LYS 171 HD3 0.00 -0.06 -0.00 -0.04 1.68 1.58 1hg3D1 LYS 171 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.89 1hg3D1 LYS 171 HE3 0.00 0.03 0.02 -0.04 2.99 3.00 1hg3D1 LYS 172 H -0.00 0.45 -0.33 -0.55 8.42 7.98 1hg3D1 LYS 172 HA -0.00 0.01 0.46 -0.75 4.32 4.03 1hg3D1 LYS 172 HB2 -0.00 -0.03 0.06 -0.04 1.87 1.86 1hg3D1 LYS 172 HB3 -0.00 0.07 0.12 -0.04 1.79 1.94 1hg3D1 LYS 172 HG2 -0.00 0.02 -0.15 -0.04 1.46 1.29 1hg3D1 LYS 172 HG3 -0.00 -0.04 0.04 -0.04 1.46 1.42 1hg3D1 LYS 172 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.58 1hg3D1 LYS 172 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.58 1hg3D1 LYS 172 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 1hg3D1 LYS 172 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1hg3D1 VAL 173 H -0.00 0.49 -0.09 -0.55 8.24 8.09 1hg3D1 VAL 173 HA -0.00 0.01 0.61 -0.75 4.13 3.99 1hg3D1 VAL 173 HB -0.00 0.06 0.16 -0.04 2.12 2.30 1hg3D1 VAL 173 HG13 -0.00 0.00 -0.14 -0.04 0.97 0.79 1hg3D1 VAL 173 HG23 -0.00 -0.01 0.02 -0.04 0.95 0.92 1hg3D1 ASN 174 H -0.00 0.79 -0.03 -0.55 8.53 8.73 1hg3D1 ASN 174 HA -0.01 0.11 0.66 -0.75 4.76 4.76 1hg3D1 ASN 174 HB2 -0.01 0.03 -0.31 -0.04 2.88 2.54 1hg3D1 ASN 174 HB3 -0.01 -0.04 0.12 -0.04 2.79 2.82 1hg3D1 ASN 174 HD21 -0.02 -0.03 0.01 -0.04 7.03 6.95 1hg3D1 ASN 174 HD22 -0.01 0.17 0.05 -0.04 7.74 7.91 1hg3D1 PRO 175 HA -0.01 0.09 0.44 -0.51 4.44 4.46 1hg3D1 PRO 175 HB2 -0.01 -0.05 0.02 -0.04 2.28 2.20 1hg3D1 PRO 175 HB3 -0.01 -0.02 0.12 -0.04 2.02 2.08 1hg3D1 PRO 175 HG2 -0.01 -0.07 0.07 -0.04 2.03 1.98 1hg3D1 PRO 175 HG3 -0.00 0.34 0.13 -0.04 2.03 2.46 1hg3D1 PRO 175 HD2 -0.01 0.01 0.14 -0.04 3.68 3.77 1hg3D1 PRO 175 HD3 -0.01 0.23 -0.12 -0.04 3.65 3.71 1hg3D1 GLU 176 H -0.02 0.02 -0.39 -0.55 8.60 7.67 1hg3D1 GLU 176 HA -0.03 0.11 0.58 -0.75 4.29 4.19 1hg3D1 GLU 176 HB2 -0.03 0.02 -0.01 -0.04 2.09 2.02 1hg3D1 GLU 176 HB3 -0.04 0.02 0.04 -0.04 1.99 1.97 1hg3D1 GLU 176 HG2 -0.02 0.00 -0.06 -0.04 2.34 2.23 1hg3D1 GLU 176 HG3 -0.02 -0.05 -0.02 -0.04 2.34 2.21 1hg3D1 VAL 177 H -0.03 0.31 -0.17 -0.55 8.24 7.81 1hg3D1 VAL 177 HA -0.09 0.26 0.57 -0.75 4.13 4.12 1hg3D1 VAL 177 HB -0.02 0.04 0.07 -0.04 2.12 2.17 1hg3D1 VAL 177 HG13 -0.01 -0.03 -0.32 -0.04 0.97 0.56 1hg3D1 VAL 177 HG23 -0.03 0.07 0.03 -0.04 0.95 0.97 1hg3D1 LYS 178 H -0.11 0.54 0.35 -0.55 8.42 8.65 1hg3D1 LYS 178 HA 0.02 0.18 0.86 -0.75 4.32 4.63 1hg3D1 LYS 178 HB2 0.12 -0.03 0.11 -0.04 1.87 2.04 1hg3D1 LYS 178 HB3 0.14 -0.06 0.04 -0.04 1.79 1.88 1hg3D1 LYS 178 HG2 -0.09 0.21 0.01 -0.04 1.46 1.54 1hg3D1 LYS 178 HG3 0.04 -0.07 0.03 -0.04 1.46 1.41 1hg3D1 LYS 178 HD2 0.03 -0.07 0.02 -0.04 1.69 1.63 1hg3D1 LYS 178 HD3 0.00 0.15 -0.20 -0.04 1.68 1.59 1hg3D1 LYS 178 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1hg3D1 LYS 178 HE3 -0.02 0.14 -0.05 -0.04 2.99 3.02 1hg3D1 VAL 179 H 0.05 0.23 0.20 -0.55 8.24 8.17 1hg3D1 VAL 179 HA 0.07 0.29 1.12 -0.75 4.13 4.86 1hg3D1 VAL 179 HB 0.03 0.05 0.10 -0.04 2.12 2.26 1hg3D1 VAL 179 HG13 0.02 -0.04 -0.14 -0.04 0.97 0.78 1hg3D1 VAL 179 HG23 0.02 0.01 -0.19 -0.04 0.95 0.75 1hg3D1 LEU 180 H 0.05 0.65 0.43 -0.55 8.37 8.95 1hg3D1 LEU 180 HA 0.01 0.14 0.81 -0.75 4.35 4.55 1hg3D1 LEU 180 HB2 -0.00 -0.08 -0.18 -0.04 1.64 1.33 1hg3D1 LEU 180 HB3 -0.03 -0.02 -0.27 -0.04 1.64 1.28 1hg3D1 LEU 180 HG 0.01 0.03 -0.38 -0.04 1.64 1.26 1hg3D1 LEU 180 HD13 -0.19 -0.01 -0.36 -0.04 0.93 0.33 1hg3D1 LEU 180 HD23 -0.04 0.01 -0.39 -0.04 0.89 0.43 1hg3D1 CYS 181 H -0.01 0.40 0.33 -0.55 8.50 8.68 1hg3D1 CYS 181 HA 0.00 0.22 1.02 -0.75 4.58 5.07 1hg3D1 CYS 181 HB2 -0.00 0.08 0.17 -0.04 2.97 3.18 1hg3D1 CYS 181 HB3 0.00 0.03 -0.07 -0.04 2.97 2.89 1hg3D1 GLY 182 H 0.00 0.71 0.38 -0.55 8.43 8.98 1hg3D1 GLY 182 HA2 0.01 0.14 0.87 -0.51 4.01 4.52 1hg3D1 GLY 182 HA3 0.02 0.04 0.38 -0.51 4.01 3.94 1hg3D1 ALA 183 H 0.03 0.14 0.18 -0.55 8.40 8.21 1hg3D1 ALA 183 HA 0.03 -0.02 0.35 -0.75 4.34 3.95 1hg3D1 ALA 183 HB3 0.01 0.06 0.04 -0.04 1.41 1.48 1hg3D1 GLY 184 H 0.02 0.11 -0.01 -0.55 8.43 8.01 1hg3D1 GLY 184 HA2 0.01 -0.08 -0.01 -0.51 4.01 3.42 1hg3D1 GLY 184 HA3 0.01 0.37 -0.26 -0.51 4.01 3.61 1hg3D1 ILE 185 H 0.01 0.05 -0.46 -0.55 8.25 7.30 1hg3D1 ILE 185 HA -0.01 -0.02 0.42 -0.75 4.18 3.82 1hg3D1 ILE 185 HB -0.00 -0.03 -0.01 -0.04 1.89 1.80 1hg3D1 ILE 185 HG12 -0.00 -0.05 -0.22 -0.04 1.49 1.17 1hg3D1 ILE 185 HG13 -0.01 0.18 -0.13 -0.04 1.21 1.20 1hg3D1 ILE 185 HG23 -0.02 0.02 -0.26 -0.04 0.93 0.63 1hg3D1 ILE 185 HD13 -0.01 -0.01 -0.14 -0.04 0.88 0.69 1hg3D1 SER 186 H -0.01 -0.11 0.28 -0.55 8.46 8.08 1hg3D1 SER 186 HA -0.01 0.14 0.71 -0.75 4.49 4.58 1hg3D1 SER 186 HB2 -0.01 0.04 0.04 -0.04 3.95 3.98 1hg3D1 SER 186 HB3 -0.01 -0.05 -0.20 -0.04 3.93 3.63 1hg3D1 THR 187 H -0.02 -0.14 0.23 -0.55 8.28 7.81 1hg3D1 THR 187 HA -0.02 0.32 0.87 -0.75 4.39 4.80 1hg3D1 THR 187 HB -0.02 -0.08 0.17 -0.04 4.32 4.36 1hg3D1 THR 187 HG23 -0.03 -0.23 0.02 -0.04 1.22 0.94 1hg3D1 GLY 188 H -0.06 0.25 0.04 -0.55 8.43 8.12 1hg3D1 GLY 188 HA2 -0.08 0.21 0.50 -0.51 4.01 4.13 1hg3D1 GLY 188 HA3 -0.12 0.27 0.31 -0.51 4.01 3.97 1hg3D1 GLU 189 H -0.04 0.00 -0.30 -0.55 8.60 7.71 1hg3D1 GLU 189 HA -0.04 0.21 0.46 -0.75 4.29 4.17 1hg3D1 GLU 189 HB2 -0.03 0.04 0.06 -0.04 2.09 2.13 1hg3D1 GLU 189 HB3 -0.02 -0.08 0.03 -0.04 1.99 1.87 1hg3D1 GLU 189 HG2 -0.02 -0.02 -0.13 -0.04 2.34 2.14 1hg3D1 GLU 189 HG3 -0.02 0.07 0.03 -0.04 2.34 2.38 1hg3D1 ASP 190 H -0.03 0.07 -0.19 -0.55 8.40 7.70 1hg3D1 ASP 190 HA -0.02 0.05 0.38 -0.75 4.63 4.29 1hg3D1 ASP 190 HB2 -0.02 0.16 0.11 -0.04 2.71 2.92 1hg3D1 ASP 190 HB3 -0.01 -0.06 0.04 -0.04 2.70 2.63 1hg3D1 VAL 191 H -0.04 0.33 -0.32 -0.55 8.24 7.66 1hg3D1 VAL 191 HA -0.03 -0.03 0.30 -0.75 4.13 3.62 1hg3D1 VAL 191 HB -0.06 0.21 0.10 -0.04 2.12 2.33 1hg3D1 VAL 191 HG13 -0.05 0.04 -0.23 -0.04 0.97 0.69 1hg3D1 VAL 191 HG23 -0.04 -0.01 -0.10 -0.04 0.95 0.77 1hg3D1 LYS 192 H -0.04 0.19 -0.36 -0.55 8.42 7.66 1hg3D1 LYS 192 HA -0.03 0.20 0.52 -0.75 4.32 4.25 1hg3D1 LYS 192 HB2 -0.04 0.11 0.21 -0.04 1.87 2.11 1hg3D1 LYS 192 HB3 -0.03 0.02 0.24 -0.04 1.79 1.98 1hg3D1 LYS 192 HG2 -0.02 -0.06 -0.15 -0.04 1.46 1.19 1hg3D1 LYS 192 HG3 -0.03 0.08 0.04 -0.04 1.46 1.50 1hg3D1 LYS 192 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.62 1hg3D1 LYS 192 HD3 -0.03 -0.08 0.00 -0.04 1.68 1.53 1hg3D1 LYS 192 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1hg3D1 LYS 192 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.95 1hg3D1 LYS 193 H -0.02 0.56 -0.02 -0.55 8.42 8.38 1hg3D1 LYS 193 HA -0.01 0.04 0.39 -0.75 4.32 3.98 1hg3D1 LYS 193 HB2 -0.01 -0.04 0.16 -0.04 1.87 1.94 1hg3D1 LYS 193 HB3 -0.01 0.02 -0.04 -0.04 1.79 1.72 1hg3D1 LYS 193 HG2 -0.01 0.01 -0.00 -0.04 1.46 1.41 1hg3D1 LYS 193 HG3 -0.02 0.13 -0.01 -0.04 1.46 1.52 1hg3D1 LYS 193 HD2 -0.01 -0.15 -0.17 -0.04 1.69 1.32 1hg3D1 LYS 193 HD3 -0.01 0.13 -0.13 -0.04 1.68 1.63 1hg3D1 LYS 193 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.92 1hg3D1 LYS 193 HE3 -0.01 -0.06 -0.10 -0.04 2.99 2.77 1hg3D1 ALA 194 H -0.02 0.68 -0.05 -0.55 8.40 8.47 1hg3D1 ALA 194 HA -0.01 -0.06 0.32 -0.75 4.34 3.84 1hg3D1 ALA 194 HB3 -0.01 0.01 0.05 -0.04 1.41 1.41 1hg3D1 ILE 195 H -0.02 0.46 -0.33 -0.55 8.25 7.82 1hg3D1 ILE 195 HA -0.01 0.09 0.38 -0.75 4.18 3.89 1hg3D1 ILE 195 HB -0.02 0.11 0.12 -0.04 1.89 2.06 1hg3D1 ILE 195 HG12 -0.01 -0.06 -0.16 -0.04 1.49 1.21 1hg3D1 ILE 195 HG13 -0.02 0.06 0.03 -0.04 1.21 1.25 1hg3D1 ILE 195 HG23 -0.01 0.03 -0.07 -0.04 0.93 0.83 1hg3D1 ILE 195 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.75 1hg3D1 GLU 196 H -0.01 0.49 -0.11 -0.55 8.60 8.42 1hg3D1 GLU 196 HA -0.01 0.02 0.45 -0.75 4.29 4.00 1hg3D1 GLU 196 HB2 -0.01 0.06 0.19 -0.04 2.09 2.29 1hg3D1 GLU 196 HB3 -0.01 -0.10 0.06 -0.04 1.99 1.90 1hg3D1 GLU 196 HG2 -0.01 -0.06 0.05 -0.04 2.34 2.28 1hg3D1 GLU 196 HG3 -0.01 0.63 0.16 -0.04 2.34 3.08 1hg3D1 LEU 197 H -0.01 0.55 -0.19 -0.55 8.37 8.18 1hg3D1 LEU 197 HA -0.00 -0.00 0.41 -0.75 4.35 4.00 1hg3D1 LEU 197 HB2 -0.00 0.15 0.07 -0.04 1.64 1.82 1hg3D1 LEU 197 HB3 -0.00 -0.13 0.10 -0.04 1.64 1.57 1hg3D1 LEU 197 HG -0.01 0.20 0.02 -0.04 1.64 1.81 1hg3D1 LEU 197 HD13 -0.00 -0.03 -0.04 -0.04 0.93 0.81 1hg3D1 LEU 197 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 1hg3D1 GLY 198 H -0.00 0.47 -0.80 -0.55 8.43 7.55 1hg3D1 GLY 198 HA2 0.00 0.03 0.30 -0.51 4.01 3.83 1hg3D1 GLY 198 HA3 0.00 0.06 0.82 -0.51 4.01 4.39 1hg3D1 THR 199 H 0.00 0.26 0.02 -0.55 8.28 8.01 1hg3D1 THR 199 HA 0.02 0.13 0.56 -0.75 4.39 4.33 1hg3D1 THR 199 HB -0.00 0.12 -0.30 -0.04 4.32 4.10 1hg3D1 THR 199 HG23 0.00 -0.11 0.17 -0.04 1.22 1.23 1hg3D1 VAL 200 H 0.02 0.67 0.41 -0.55 8.24 8.80 1hg3D1 VAL 200 HA 0.02 0.17 0.81 -0.75 4.13 4.38 1hg3D1 VAL 200 HB 0.08 0.05 0.09 -0.04 2.12 2.29 1hg3D1 VAL 200 HG13 0.08 -0.02 -0.03 -0.04 0.97 0.96 1hg3D1 VAL 200 HG23 0.05 0.01 -0.02 -0.04 0.95 0.95 1hg3D1 GLY 201 H -0.01 0.14 0.11 -0.55 8.43 8.13 1hg3D1 GLY 201 HA2 -0.03 0.06 0.38 -0.51 4.01 3.91 1hg3D1 GLY 201 HA3 -0.06 0.12 0.73 -0.51 4.01 4.30 1hg3D1 VAL 202 H -0.06 0.81 0.40 -0.55 8.24 8.84 1hg3D1 VAL 202 HA -0.03 0.13 1.08 -0.75 4.13 4.56 1hg3D1 VAL 202 HB -0.03 0.02 0.00 -0.04 2.12 2.07 1hg3D1 VAL 202 HG13 -0.02 -0.02 -0.23 -0.04 0.97 0.66 1hg3D1 VAL 202 HG23 -0.02 -0.01 -0.21 -0.04 0.95 0.67 1hg3D1 LEU 203 H -0.02 0.62 0.23 -0.55 8.37 8.66 1hg3D1 LEU 203 HA -0.04 0.33 0.94 -0.75 4.35 4.83 1hg3D1 LEU 203 HB2 -0.02 0.04 -0.16 -0.04 1.64 1.46 1hg3D1 LEU 203 HB3 0.01 -0.07 -0.07 -0.04 1.64 1.47 1hg3D1 LEU 203 HG 0.07 -0.11 -0.26 -0.04 1.64 1.30 1hg3D1 LEU 203 HD13 -0.01 0.07 -0.07 -0.04 0.93 0.88 1hg3D1 LEU 203 HD23 0.09 -0.01 -0.16 -0.04 0.89 0.77 1hg3D1 LEU 204 H 0.01 0.72 0.33 -0.55 8.37 8.88 1hg3D1 LEU 204 HA 0.04 0.00 0.81 -0.75 4.35 4.45 1hg3D1 LEU 204 HB2 0.01 -0.14 0.09 -0.04 1.64 1.56 1hg3D1 LEU 204 HB3 0.00 0.02 -0.11 -0.04 1.64 1.51 1hg3D1 LEU 204 HG -0.01 0.09 -0.22 -0.04 1.64 1.47 1hg3D1 LEU 204 HD13 0.01 -0.03 -0.30 -0.04 0.93 0.57 1hg3D1 LEU 204 HD23 -0.01 0.04 -0.23 -0.04 0.89 0.64 1hg3D1 ALA 205 H 0.03 0.00 0.13 -0.55 8.40 8.02 1hg3D1 ALA 205 HA 0.06 0.23 0.84 -0.75 4.34 4.72 1hg3D1 ALA 205 HB3 0.15 0.01 0.08 -0.04 1.41 1.61 1hg3D1 SER 206 H 0.01 0.20 0.19 -0.55 8.46 8.31 1hg3D1 SER 206 HA -0.39 0.05 0.34 -0.75 4.49 3.74 1hg3D1 SER 206 HB2 -0.08 0.09 0.00 -0.04 3.95 3.92 1hg3D1 SER 206 HB3 -0.04 0.05 0.14 -0.04 3.93 4.03 1hg3D1 GLY 207 H -0.04 0.00 -0.28 -0.55 8.43 7.57 1hg3D1 GLY 207 HA2 -0.04 0.07 0.29 -0.51 4.01 3.83 1hg3D1 GLY 207 HA3 -0.03 0.13 0.25 -0.51 4.01 3.85 1hg3D1 VAL 208 H -0.06 0.24 -0.32 -0.55 8.24 7.54 1hg3D1 VAL 208 HA -0.04 0.14 0.71 -0.75 4.13 4.19 1hg3D1 VAL 208 HB -0.04 0.02 0.01 -0.04 2.12 2.07 1hg3D1 VAL 208 HG13 -0.05 0.02 -0.19 -0.04 0.97 0.71 1hg3D1 VAL 208 HG23 0.00 -0.00 -0.21 -0.04 0.95 0.70 1hg3D1 THR 209 H -0.16 0.49 0.07 -0.55 8.28 8.13 1hg3D1 THR 209 HA -0.25 0.08 0.26 -0.75 4.39 3.72 1hg3D1 THR 209 HB -0.34 0.15 -0.20 -0.04 4.32 3.89 1hg3D1 THR 209 HG23 -1.30 -0.04 -0.22 -0.04 1.22 -0.38 1hg3D1 LYS 210 H -0.20 0.59 -0.27 -0.55 8.42 7.99 1hg3D1 LYS 210 HA -0.13 0.14 0.75 -0.75 4.32 4.32 1hg3D1 LYS 210 HB2 -0.10 0.08 -0.05 -0.04 1.87 1.76 1hg3D1 LYS 210 HB3 -0.08 -0.04 0.08 -0.04 1.79 1.72 1hg3D1 LYS 210 HG2 -0.42 -0.15 -0.18 -0.04 1.46 0.68 1hg3D1 LYS 210 HG3 -0.17 -0.06 0.01 -0.04 1.46 1.19 1hg3D1 LYS 210 HD2 -0.01 -0.06 -0.03 -0.04 1.69 1.54 1hg3D1 LYS 210 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.63 1hg3D1 LYS 210 HE2 -0.06 0.09 0.01 -0.04 2.99 2.99 1hg3D1 LYS 210 HE3 -0.11 -0.05 -0.11 -0.04 2.99 2.69 1hg3D1 ALA 211 H -0.09 0.28 -0.47 -0.55 8.40 7.57 1hg3D1 ALA 211 HA -0.04 -0.03 0.39 -0.75 4.34 3.91 1hg3D1 ALA 211 HB3 -0.03 0.08 0.01 -0.04 1.41 1.42 1hg3D1 LYS 212 H -0.02 0.10 0.16 -0.55 8.42 8.11 1hg3D1 LYS 212 HA -0.03 0.10 0.39 -0.75 4.32 4.03 1hg3D1 LYS 212 HB2 -0.01 -0.07 0.12 -0.04 1.87 1.87 1hg3D1 LYS 212 HB3 -0.01 0.01 0.03 -0.04 1.79 1.77 1hg3D1 LYS 212 HG2 -0.02 0.03 0.08 -0.04 1.46 1.51 1hg3D1 LYS 212 HG3 -0.02 0.02 0.11 -0.04 1.46 1.53 1hg3D1 LYS 212 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 1hg3D1 LYS 212 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.65 1hg3D1 LYS 212 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 1hg3D1 LYS 212 HE3 -0.01 0.01 0.03 -0.04 2.99 2.98 1hg3D1 ASP 213 H -0.01 0.03 -0.30 -0.55 8.40 7.57 1hg3D1 ASP 213 HA -0.02 0.28 0.85 -0.75 4.63 4.99 1hg3D1 ASP 213 HB2 -0.01 0.09 -0.06 -0.04 2.71 2.69 1hg3D1 ASP 213 HB3 -0.00 -0.03 0.14 -0.04 2.70 2.76 1hg3D1 PRO 214 HA -0.02 0.08 0.39 -0.51 4.44 4.38 1hg3D1 PRO 214 HB2 -0.03 -0.04 0.04 -0.04 2.28 2.22 1hg3D1 PRO 214 HB3 -0.06 0.03 0.01 -0.04 2.02 1.96 1hg3D1 PRO 214 HG2 -0.06 0.04 0.01 -0.04 2.03 1.97 1hg3D1 PRO 214 HG3 -0.07 0.27 0.00 -0.04 2.03 2.19 1hg3D1 PRO 214 HD2 -0.03 0.04 0.12 -0.04 3.68 3.77 1hg3D1 PRO 214 HD3 -0.03 0.43 -0.39 -0.04 3.65 3.61 1hg3D1 GLU 215 H 0.01 0.16 -0.18 -0.55 8.60 8.04 1hg3D1 GLU 215 HA 0.05 0.12 0.33 -0.75 4.29 4.04 1hg3D1 GLU 215 HB2 0.01 0.03 0.11 -0.04 2.09 2.19 1hg3D1 GLU 215 HB3 0.00 -0.04 0.04 -0.04 1.99 1.96 1hg3D1 GLU 215 HG2 0.04 -0.02 -0.09 -0.04 2.34 2.24 1hg3D1 GLU 215 HG3 0.04 0.11 0.08 -0.04 2.34 2.54 1hg3D1 LYS 216 H 0.02 0.13 -0.16 -0.55 8.42 7.87 1hg3D1 LYS 216 HA 0.11 0.06 0.38 -0.75 4.32 4.12 1hg3D1 LYS 216 HB2 -0.00 -0.01 0.10 -0.04 1.87 1.92 1hg3D1 LYS 216 HB3 0.03 0.14 0.15 -0.04 1.79 2.07 1hg3D1 LYS 216 HG2 0.10 0.01 -0.26 -0.04 1.46 1.27 1hg3D1 LYS 216 HG3 0.10 -0.00 0.02 -0.04 1.46 1.54 1hg3D1 LYS 216 HD2 -0.00 0.01 0.01 -0.04 1.69 1.66 1hg3D1 LYS 216 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 1hg3D1 LYS 216 HE2 0.02 0.00 -0.01 -0.04 2.99 2.97 1hg3D1 LYS 216 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 1hg3D1 ALA 217 H 0.05 0.42 -0.22 -0.55 8.40 8.11 1hg3D1 ALA 217 HA 0.06 0.00 0.43 -0.75 4.34 4.08 1hg3D1 ALA 217 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 1hg3D1 ILE 218 H 0.07 0.61 -0.12 -0.55 8.25 8.27 1hg3D1 ILE 218 HA 0.04 -0.02 0.35 -0.75 4.18 3.79 1hg3D1 ILE 218 HB 0.10 0.11 0.10 -0.04 1.89 2.16 1hg3D1 ILE 218 HG12 0.04 -0.07 -0.08 -0.04 1.49 1.34 1hg3D1 ILE 218 HG13 0.04 0.14 0.02 -0.04 1.21 1.36 1hg3D1 ILE 218 HG23 0.07 -0.00 -0.15 -0.04 0.93 0.80 1hg3D1 ILE 218 HD13 0.05 -0.04 -0.21 -0.04 0.88 0.65 1hg3D1 TRP 219 H 0.27 0.67 -0.08 -0.55 7.97 8.28 1hg3D1 TRP 219 HA 0.00 0.06 0.39 -0.75 4.62 4.32 1hg3D1 TRP 219 HB2 0.00 0.02 0.07 -0.04 3.23 3.28 1hg3D1 TRP 219 HB3 -0.00 0.05 0.15 -0.04 3.23 3.38 1hg3D1 TRP 219 HD1 -0.00 0.06 -0.00 -0.04 7.22 7.23 1hg3D1 TRP 219 HE1 -0.00 0.06 -0.01 -0.04 10.20 10.20 1hg3D1 TRP 219 HE3 -0.01 0.06 -0.10 -0.04 7.59 7.50 1hg3D1 TRP 219 HZ2 -0.00 0.02 -0.01 -0.04 7.44 7.41 1hg3D1 TRP 219 HZ3 -0.00 -0.04 -0.03 -0.04 7.13 7.01 1hg3D1 TRP 219 HH2 -0.00 -0.01 -0.02 -0.04 7.19 7.12 1hg3D1 ASP 220 H 0.23 0.62 -0.16 -0.55 8.40 8.54 1hg3D1 ASP 220 HA -0.28 -0.01 0.42 -0.75 4.63 4.01 1hg3D1 ASP 220 HB2 0.04 0.22 0.20 -0.04 2.71 3.13 1hg3D1 ASP 220 HB3 0.01 -0.17 0.09 -0.04 2.70 2.58 1hg3D1 LEU 221 H -0.03 0.54 -0.24 -0.55 8.37 8.09 1hg3D1 LEU 221 HA -0.07 -0.14 0.11 -0.75 4.35 3.49 1hg3D1 LEU 221 HB2 -0.03 0.21 0.06 -0.04 1.64 1.85 1hg3D1 LEU 221 HB3 -0.04 -0.04 -0.17 -0.04 1.64 1.35 1hg3D1 LEU 221 HG -0.01 0.22 -0.07 -0.04 1.64 1.74 1hg3D1 LEU 221 HD13 -0.00 -0.04 -0.21 -0.04 0.93 0.64 1hg3D1 LEU 221 HD23 -0.03 -0.06 -0.48 -0.04 0.89 0.28 1hg3D1 VAL 222 H -0.12 0.60 -0.20 -0.55 8.24 7.97 1hg3D1 VAL 222 HA -0.10 0.05 0.30 -0.75 4.13 3.62 1hg3D1 VAL 222 HB -0.18 0.07 0.06 -0.04 2.12 2.03 1hg3D1 VAL 222 HG13 -0.06 -0.01 -0.08 -0.04 0.97 0.78 1hg3D1 VAL 222 HG23 -0.00 0.08 -0.08 -0.04 0.95 0.91 1hg3D1 SER 223 H -0.49 0.53 -0.27 -0.55 8.46 7.68 1hg3D1 SER 223 HA -0.42 0.03 0.40 -0.75 4.49 3.75 1hg3D1 SER 223 HB2 -0.61 -0.07 0.11 -0.04 3.95 3.34 1hg3D1 SER 223 HB3 -1.28 0.08 0.11 -0.04 3.93 2.80 1hg3D1 GLY 224 H -0.19 0.38 -0.68 -0.55 8.43 7.40 1hg3D1 GLY 224 HA2 -0.10 -0.00 0.47 -0.51 4.01 3.86 1hg3D1 GLY 224 HA3 -0.10 0.18 0.42 -0.51 4.01 4.00 1hg3D1 ILE 225 H -0.12 0.33 -0.76 -0.55 8.25 7.15 1hg3D1 ILE 225 HA -0.05 0.17 0.59 -0.75 4.18 4.14 1hg3D1 ILE 225 HB -0.06 0.16 0.02 -0.04 1.89 1.96 1hg3D1 ILE 225 HG12 -0.04 0.05 -0.16 -0.04 1.49 1.31 1hg3D1 ILE 225 HG13 -0.06 -0.06 -0.61 -0.04 1.21 0.43 1hg3D1 ILE 225 HG23 -0.02 -0.01 0.00 -0.04 0.93 0.86 1hg3D1 ILE 225 HD13 -0.04 -0.02 -0.19 -0.04 0.88 0.59