============================================================================= 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 4 1.000 22.522 -2.745 17.058 -99.200 -91.000 TYR 18 0.840 16.807 -20.381 15.277 -99.200 -91.000 TYR 24 0.840 26.643 -25.682 11.480 -99.200 -91.000 TYR 25 0.840 21.114 -28.368 18.051 -99.200 -91.000 HIS 31 0.900 25.062 -16.180 20.528 -99.200 -91.000 PHE 67 1.000 20.762 -8.022 16.687 -99.200 -91.000 TYR 88 0.840 33.324 -0.564 9.073 -99.200 -91.000 PHE 104 1.000 24.719 -11.230 13.621 -99.200 -91.000 PHE 114 1.000 32.540 -14.071 0.042 -99.200 -91.000 TRP 126 1.040 29.518 1.467 -5.874 -99.200 -91.000 TRP6 126 1.020 30.748 0.926 -3.924 -99.200 -91.000 TRP 138 1.040 26.263 -14.936 1.640 -99.200 -91.000 TRP6 138 1.020 26.547 -12.931 0.428 -99.200 -91.000 TYR 139 0.840 22.992 -15.163 -5.676 -99.200 -91.000 PHE 152 1.000 28.618 -5.050 0.458 -99.200 -91.000 TRP 157 1.040 19.528 2.044 5.027 -99.200 -91.000 TRP6 157 1.020 20.646 0.211 6.004 -99.200 -91.000 TYR 160 0.840 18.093 -5.387 4.189 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g3wA1 MET 1 HA -0.49 -0.09 0.18 -0.75 4.52 3.36 3g3wA1 MET 1 HB2 -0.66 0.03 0.01 -0.04 2.15 1.49 3g3wA1 MET 1 HB3 -2.10 -0.04 -0.03 -0.04 2.03 -0.17 3g3wA1 MET 1 HG2 -1.85 0.01 -0.09 -0.04 2.63 0.66 3g3wA1 MET 1 HG3 -1.85 -0.01 -0.10 -0.04 2.56 0.56 3g3wA1 MET 1 HE3 -0.14 0.04 -0.07 -0.04 2.10 1.89 3g3wA1 ASN 2 H -0.53 0.13 0.16 -0.55 8.53 7.74 3g3wA1 ASN 2 HA -0.18 0.22 0.45 -0.75 4.76 4.50 3g3wA1 ASN 2 HB2 0.04 -0.10 0.19 -0.04 2.88 2.97 3g3wA1 ASN 2 HB3 -0.06 0.25 -0.01 -0.04 2.79 2.92 3g3wA1 ASN 2 HD21 -0.04 0.02 -0.06 -0.04 7.03 6.90 3g3wA1 ASN 2 HD22 -0.07 0.15 -0.14 -0.04 7.74 7.64 3g3wA1 ILE 3 H 0.03 0.24 0.15 -0.55 8.25 8.12 3g3wA1 ILE 3 HA -0.02 0.12 0.28 -0.75 4.18 3.81 3g3wA1 ILE 3 HB -0.01 0.05 0.13 -0.04 1.89 2.02 3g3wA1 ILE 3 HG12 -0.18 0.05 -0.01 -0.04 1.49 1.31 3g3wA1 ILE 3 HG13 -0.35 -0.01 -0.16 -0.04 1.21 0.65 3g3wA1 ILE 3 HG23 -0.31 0.01 0.03 -0.04 0.93 0.62 3g3wA1 ILE 3 HD13 -0.07 0.01 0.04 -0.04 0.88 0.82 3g3wA1 PHE 4 H 0.12 0.07 -0.18 -0.55 8.34 7.79 3g3wA1 PHE 4 HA -0.02 0.15 0.42 -0.75 4.62 4.42 3g3wA1 PHE 4 HB2 -0.05 -0.04 0.05 -0.04 3.15 3.07 3g3wA1 PHE 4 HB3 0.08 0.06 -0.04 -0.04 3.06 3.11 3g3wA1 PHE 4 HD2 -0.35 -0.02 -0.01 -0.04 7.28 6.86 3g3wA1 PHE 4 HE2 -0.24 0.03 -0.04 -0.04 7.38 7.09 3g3wA1 PHE 4 HZ -0.13 0.05 -0.00 -0.04 7.32 7.19 3g3wA1 GLU 5 H 0.03 0.05 -0.14 -0.55 8.60 7.99 3g3wA1 GLU 5 HA 0.02 0.09 0.49 -0.75 4.29 4.14 3g3wA1 GLU 5 HB2 -0.23 -0.07 0.12 -0.04 2.09 1.87 3g3wA1 GLU 5 HB3 -0.11 0.09 0.03 -0.04 1.99 1.96 3g3wA1 GLU 5 HG2 -0.04 0.04 0.00 -0.04 2.34 2.31 3g3wA1 GLU 5 HG3 -0.03 -0.11 0.02 -0.04 2.34 2.17 3g3wA1 MET 6 H -0.19 0.49 -0.16 -0.55 8.47 8.06 3g3wA1 MET 6 HA -0.32 0.08 0.39 -0.75 4.52 3.92 3g3wA1 MET 6 HB2 -0.27 0.04 -0.01 -0.04 2.15 1.87 3g3wA1 MET 6 HB3 -0.13 0.07 0.10 -0.04 2.03 2.03 3g3wA1 MET 6 HG2 -0.38 -0.00 -0.17 -0.04 2.63 2.03 3g3wA1 MET 6 HG3 -0.90 0.01 -0.07 -0.04 2.56 1.55 3g3wA1 MET 6 HE3 -0.03 -0.00 -0.16 -0.04 2.10 1.87 3g3wA1 LEU 7 H -0.05 0.55 -0.08 -0.55 8.37 8.24 3g3wA1 LEU 7 HA -0.05 0.04 0.43 -0.75 4.35 4.01 3g3wA1 LEU 7 HB2 0.06 0.08 0.14 -0.04 1.64 1.87 3g3wA1 LEU 7 HB3 -0.22 0.02 -0.02 -0.04 1.64 1.38 3g3wA1 LEU 7 HG -0.17 -0.03 0.01 -0.04 1.64 1.41 3g3wA1 LEU 7 HD13 -0.58 -0.00 -0.07 -0.04 0.93 0.24 3g3wA1 LEU 7 HD23 -0.33 0.01 0.00 -0.04 0.89 0.53 3g3wA1 ARG 8 H 0.04 0.40 -0.31 -0.55 8.46 8.05 3g3wA1 ARG 8 HA -0.20 0.05 0.47 -0.75 4.34 3.91 3g3wA1 ARG 8 HB2 0.02 0.03 0.11 -0.04 1.90 2.02 3g3wA1 ARG 8 HB3 0.01 0.10 0.17 -0.04 1.80 2.03 3g3wA1 ARG 8 HG2 -0.01 -0.06 -0.05 -0.04 1.67 1.50 3g3wA1 ARG 8 HG3 -0.04 0.03 -0.23 -0.04 1.67 1.39 3g3wA1 ARG 8 HD2 -0.14 0.06 -0.03 -0.04 3.22 3.07 3g3wA1 ARG 8 HD3 -0.14 -0.03 -0.05 -0.04 3.22 2.96 3g3wA1 ILE 9 H 0.01 0.46 -0.25 -0.55 8.25 7.92 3g3wA1 ILE 9 HA 0.03 0.01 0.48 -0.75 4.18 3.94 3g3wA1 ILE 9 HB 0.16 0.17 0.21 -0.04 1.89 2.39 3g3wA1 ILE 9 HG12 0.05 -0.05 0.04 -0.04 1.49 1.49 3g3wA1 ILE 9 HG13 0.02 -0.00 0.06 -0.04 1.21 1.24 3g3wA1 ILE 9 HG23 0.16 -0.01 -0.12 -0.04 0.93 0.92 3g3wA1 ILE 9 HD13 0.10 -0.01 0.01 -0.04 0.88 0.93 3g3wA1 ASP 10 H 0.08 0.35 -0.10 -0.55 8.40 8.18 3g3wA1 ASP 10 HA 0.10 0.05 0.38 -0.75 4.63 4.41 3g3wA1 ASP 10 HB2 0.10 0.01 0.10 -0.04 2.71 2.87 3g3wA1 ASP 10 HB3 0.14 -0.05 -0.03 -0.04 2.70 2.72 3g3wA1 GLU 11 H 0.01 0.50 -0.17 -0.55 8.60 8.39 3g3wA1 GLU 11 HA 0.10 0.08 0.63 -0.75 4.29 4.34 3g3wA1 GLU 11 HB2 -0.05 0.15 -0.02 -0.04 2.09 2.12 3g3wA1 GLU 11 HB3 0.12 -0.16 -0.19 -0.04 1.99 1.73 3g3wA1 GLU 11 HG2 0.06 -0.08 -0.09 -0.04 2.34 2.19 3g3wA1 GLU 11 HG3 0.08 0.01 -0.10 -0.04 2.34 2.29 3g3wA1 GLY 12 H -0.02 0.30 -0.19 -0.55 8.43 7.97 3g3wA1 GLY 12 HA2 -0.04 0.09 0.32 -0.51 4.01 3.87 3g3wA1 GLY 12 HA3 -0.04 0.02 0.45 -0.51 4.01 3.92 3g3wA1 LEU 13 H -0.07 0.18 0.10 -0.55 8.37 8.03 3g3wA1 LEU 13 HA -0.04 0.29 0.61 -0.75 4.35 4.46 3g3wA1 LEU 13 HB2 -0.07 0.08 -0.16 -0.04 1.64 1.45 3g3wA1 LEU 13 HB3 -0.05 -0.02 0.04 -0.04 1.64 1.57 3g3wA1 LEU 13 HG -0.02 -0.07 -0.37 -0.04 1.64 1.14 3g3wA1 LEU 13 HD13 -0.01 -0.01 -0.17 -0.04 0.93 0.70 3g3wA1 LEU 13 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 3g3wA1 ARG 14 H 0.01 0.57 0.17 -0.55 8.46 8.65 3g3wA1 ARG 14 HA -0.06 0.00 0.88 -0.75 4.34 4.40 3g3wA1 ARG 14 HB2 -0.40 0.00 0.07 -0.04 1.90 1.52 3g3wA1 ARG 14 HB3 -0.07 0.00 0.05 -0.04 1.80 1.74 3g3wA1 ARG 14 HG2 -0.19 0.00 0.06 -0.04 1.67 1.50 3g3wA1 ARG 14 HG3 -0.24 0.08 -0.16 -0.04 1.67 1.31 3g3wA1 ARG 14 HD2 -1.35 0.01 -0.06 -0.04 3.22 1.77 3g3wA1 ARG 14 HD3 -0.40 0.00 -0.03 -0.04 3.22 2.75 3g3wA1 LEU 15 H 0.01 0.22 0.14 -0.55 8.37 8.19 3g3wA1 LEU 15 HA 0.05 0.09 0.69 -0.75 4.35 4.43 3g3wA1 LEU 15 HB2 0.02 0.02 0.10 -0.04 1.64 1.73 3g3wA1 LEU 15 HB3 0.02 0.27 0.22 -0.04 1.64 2.11 3g3wA1 LEU 15 HG 0.00 -0.03 -0.12 -0.04 1.64 1.45 3g3wA1 LEU 15 HD13 0.00 0.01 0.00 -0.04 0.93 0.90 3g3wA1 LEU 15 HD23 0.02 0.00 -0.30 -0.04 0.89 0.57 3g3wA1 LYS 16 H 0.07 0.06 -0.08 -0.55 8.42 7.91 3g3wA1 LYS 16 HA 0.06 0.38 1.07 -0.75 4.32 5.08 3g3wA1 LYS 16 HB2 0.07 -0.01 0.03 -0.04 1.87 1.92 3g3wA1 LYS 16 HB3 0.06 0.06 0.12 -0.04 1.79 1.99 3g3wA1 LYS 16 HG2 0.03 0.08 -0.06 -0.04 1.46 1.47 3g3wA1 LYS 16 HG3 0.03 -0.17 -0.16 -0.04 1.46 1.11 3g3wA1 LYS 16 HD2 0.03 -0.00 -0.00 -0.04 1.69 1.67 3g3wA1 LYS 16 HD3 0.03 0.04 -0.00 -0.04 1.68 1.71 3g3wA1 LYS 16 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 3g3wA1 LYS 16 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.89 3g3wA1 ILE 17 H 0.07 0.30 0.24 -0.55 8.25 8.32 3g3wA1 ILE 17 HA 0.13 0.19 0.54 -0.75 4.18 4.28 3g3wA1 ILE 17 HB 0.03 -0.04 0.15 -0.04 1.89 1.98 3g3wA1 ILE 17 HG12 0.03 0.04 -0.05 -0.04 1.49 1.47 3g3wA1 ILE 17 HG13 0.03 0.09 0.12 -0.04 1.21 1.40 3g3wA1 ILE 17 HG23 0.04 -0.02 -0.09 -0.04 0.93 0.82 3g3wA1 ILE 17 HD13 -0.07 -0.03 -0.09 -0.04 0.88 0.65 3g3wA1 TYR 18 H -0.01 0.67 0.45 -0.55 8.29 8.85 3g3wA1 TYR 18 HA 0.11 0.10 0.63 -0.75 4.56 4.64 3g3wA1 TYR 18 HB2 0.05 -0.01 0.12 -0.04 3.06 3.18 3g3wA1 TYR 18 HB3 0.06 0.05 -0.11 -0.04 2.98 2.93 3g3wA1 TYR 18 HD2 0.05 0.25 -0.16 -0.04 7.15 7.25 3g3wA1 TYR 18 HE2 0.05 -0.06 -0.23 -0.04 6.85 6.57 3g3wA1 LYS 19 H 0.18 0.15 0.12 -0.55 8.42 8.32 3g3wA1 LYS 19 HA -0.13 0.33 0.72 -0.75 4.32 4.49 3g3wA1 LYS 19 HB2 -0.00 -0.01 0.08 -0.04 1.87 1.89 3g3wA1 LYS 19 HB3 -0.12 -0.04 -0.11 -0.04 1.79 1.49 3g3wA1 LYS 19 HG2 -0.42 0.02 -0.30 -0.04 1.46 0.73 3g3wA1 LYS 19 HG3 -0.02 -0.08 -0.11 -0.04 1.46 1.20 3g3wA1 LYS 19 HD2 -0.09 -0.02 -0.02 -0.04 1.69 1.52 3g3wA1 LYS 19 HD3 -0.24 0.22 -0.00 -0.04 1.68 1.61 3g3wA1 LYS 19 HE2 -0.30 -0.03 -0.06 -0.04 2.99 2.56 3g3wA1 LYS 19 HE3 -0.00 -0.05 -0.03 -0.04 2.99 2.87 3g3wA1 ASP 20 H -0.08 0.51 0.18 -0.55 8.40 8.45 3g3wA1 ASP 20 HA 0.17 0.21 0.55 -0.75 4.63 4.81 3g3wA1 ASP 20 HB2 0.09 0.00 0.17 -0.04 2.71 2.93 3g3wA1 ASP 20 HB3 -0.02 0.09 0.02 -0.04 2.70 2.75 3g3wA1 THR 21 H 0.07 0.20 0.15 -0.55 8.28 8.15 3g3wA1 THR 21 HA 0.01 0.13 0.31 -0.75 4.39 4.09 3g3wA1 THR 21 HB 0.02 0.09 0.10 -0.04 4.32 4.48 3g3wA1 THR 21 HG23 0.06 0.01 0.08 -0.04 1.22 1.33 3g3wA1 GLU 22 H -0.06 -0.04 -0.36 -0.55 8.60 7.59 3g3wA1 GLU 22 HA -0.16 0.21 0.63 -0.75 4.29 4.23 3g3wA1 GLU 22 HB2 -0.36 -0.09 -0.02 -0.04 2.09 1.58 3g3wA1 GLU 22 HB3 -0.48 0.04 0.08 -0.04 1.99 1.59 3g3wA1 GLU 22 HG2 0.03 -0.08 -0.06 -0.04 2.34 2.19 3g3wA1 GLU 22 HG3 0.11 0.04 -0.01 -0.04 2.34 2.43 3g3wA1 GLY 23 H -0.16 0.44 -0.38 -0.55 8.43 7.78 3g3wA1 GLY 23 HA2 -0.17 0.06 0.21 -0.51 4.01 3.61 3g3wA1 GLY 23 HA3 -0.25 0.15 0.63 -0.51 4.01 4.03 3g3wA1 TYR 24 H -0.21 -0.09 -0.11 -0.55 8.29 7.33 3g3wA1 TYR 24 HA -0.20 0.23 0.71 -0.75 4.56 4.55 3g3wA1 TYR 24 HB2 -0.07 -0.11 0.00 -0.04 3.06 2.84 3g3wA1 TYR 24 HB3 -0.07 0.18 0.03 -0.04 2.98 3.07 3g3wA1 TYR 24 HD2 -0.05 0.04 -0.05 -0.04 7.15 7.04 3g3wA1 TYR 24 HE2 -0.02 0.04 -0.01 -0.04 6.85 6.82 3g3wA1 TYR 25 H 0.02 0.28 0.20 -0.55 8.29 8.24 3g3wA1 TYR 25 HA -0.06 0.26 0.59 -0.75 4.56 4.59 3g3wA1 TYR 25 HB2 -0.00 -0.01 0.18 -0.04 3.06 3.18 3g3wA1 TYR 25 HB3 -0.02 -0.04 0.01 -0.04 2.98 2.89 3g3wA1 TYR 25 HD2 0.01 0.11 -0.12 -0.04 7.15 7.10 3g3wA1 TYR 25 HE2 0.02 -0.01 -0.42 -0.04 6.85 6.40 3g3wA1 THR 26 H -0.12 0.61 0.48 -0.55 8.28 8.70 3g3wA1 THR 26 HA -0.08 0.16 0.85 -0.75 4.39 4.57 3g3wA1 THR 26 HB -1.00 0.01 -0.17 -0.04 4.32 3.13 3g3wA1 THR 26 HG23 -0.06 0.01 -0.44 -0.04 1.22 0.69 3g3wA1 ILE 27 H 0.06 0.59 0.19 -0.55 8.25 8.55 3g3wA1 ILE 27 HA 0.28 0.18 0.44 -0.75 4.18 4.32 3g3wA1 ILE 27 HB 0.09 -0.00 -0.25 -0.04 1.89 1.68 3g3wA1 ILE 27 HG12 0.11 -0.04 -0.09 -0.04 1.49 1.43 3g3wA1 ILE 27 HG13 0.17 0.12 -0.24 -0.04 1.21 1.21 3g3wA1 ILE 27 HG23 0.13 0.01 -0.21 -0.04 0.93 0.81 3g3wA1 ILE 27 HD13 0.07 0.01 -0.26 -0.04 0.88 0.65 3g3wA1 GLY 28 H 0.20 0.58 0.23 -0.55 8.43 8.89 3g3wA1 GLY 28 HA2 0.08 0.03 0.34 -0.51 4.01 3.95 3g3wA1 GLY 28 HA3 0.11 0.01 0.42 -0.51 4.01 4.04 3g3wA1 ILE 29 H 0.08 0.17 0.12 -0.55 8.25 8.07 3g3wA1 ILE 29 HA -0.02 0.48 0.79 -0.75 4.18 4.67 3g3wA1 ILE 29 HB -0.45 -0.06 0.17 -0.04 1.89 1.50 3g3wA1 ILE 29 HG12 -0.25 0.21 -0.05 -0.04 1.49 1.36 3g3wA1 ILE 29 HG13 -0.11 -0.24 -0.20 -0.04 1.21 0.62 3g3wA1 ILE 29 HG23 -0.77 0.04 -0.05 -0.04 0.93 0.11 3g3wA1 ILE 29 HD13 -0.34 -0.01 -0.08 -0.04 0.88 0.40 3g3wA1 GLY 30 H 0.24 0.27 -0.33 -0.55 8.43 8.07 3g3wA1 GLY 30 HA2 0.23 -0.01 0.16 -0.51 4.01 3.88 3g3wA1 GLY 30 HA3 0.33 0.09 0.31 -0.51 4.01 4.22 3g3wA1 HIS 31 H 0.25 0.32 -0.27 -0.55 8.41 8.16 3g3wA1 HIS 31 HA 0.01 0.15 0.71 -0.75 4.63 4.75 3g3wA1 HIS 31 HB2 0.12 -0.02 -0.06 -0.04 3.26 3.27 3g3wA1 HIS 31 HB3 0.08 0.06 0.10 -0.04 3.20 3.40 3g3wA1 HIS 31 HD2 0.02 -0.14 -0.27 -0.04 6.97 6.54 3g3wA1 HIS 31 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.66 3g3wA1 LEU 32 H -0.28 0.26 0.15 -0.55 8.37 7.96 3g3wA1 LEU 32 HA -0.11 0.04 0.46 -0.75 4.35 3.98 3g3wA1 LEU 32 HB2 -0.11 0.05 0.05 -0.04 1.64 1.59 3g3wA1 LEU 32 HB3 -0.22 0.01 0.10 -0.04 1.64 1.49 3g3wA1 LEU 32 HG -0.15 -0.03 -0.48 -0.04 1.64 0.93 3g3wA1 LEU 32 HD13 -0.07 0.05 -0.12 -0.04 0.93 0.75 3g3wA1 LEU 32 HD23 -0.17 -0.01 -0.12 -0.04 0.89 0.55 3g3wA1 LEU 33 H -0.04 0.65 0.41 -0.55 8.37 8.84 3g3wA1 LEU 33 HA -0.03 0.15 0.71 -0.75 4.35 4.42 3g3wA1 LEU 33 HB2 0.06 0.05 -0.01 -0.04 1.64 1.70 3g3wA1 LEU 33 HB3 0.03 -0.07 -0.02 -0.04 1.64 1.55 3g3wA1 LEU 33 HG 0.10 0.09 -0.16 -0.04 1.64 1.63 3g3wA1 LEU 33 HD13 0.04 -0.01 -0.21 -0.04 0.93 0.71 3g3wA1 LEU 33 HD23 0.14 -0.01 -0.17 -0.04 0.89 0.82 3g3wA1 THR 34 H -0.00 0.39 0.21 -0.55 8.28 8.34 3g3wA1 THR 34 HA -0.07 0.11 0.56 -0.75 4.39 4.23 3g3wA1 THR 34 HB 0.01 0.21 -0.26 -0.04 4.32 4.24 3g3wA1 THR 34 HG23 0.12 0.01 -0.17 -0.04 1.22 1.14 3g3wA1 LYS 35 H -0.13 0.15 0.15 -0.55 8.42 8.03 3g3wA1 LYS 35 HA -0.39 0.17 0.81 -0.75 4.32 4.16 3g3wA1 LYS 35 HB2 -0.22 -0.01 0.05 -0.04 1.87 1.64 3g3wA1 LYS 35 HB3 -0.51 0.05 0.10 -0.04 1.79 1.39 3g3wA1 LYS 35 HG2 -0.90 0.03 -0.13 -0.04 1.46 0.41 3g3wA1 LYS 35 HG3 -0.34 -0.02 -0.04 -0.04 1.46 1.03 3g3wA1 LYS 35 HD2 -0.26 -0.00 -0.01 -0.04 1.69 1.37 3g3wA1 LYS 35 HD3 -0.71 0.02 -0.01 -0.04 1.68 0.94 3g3wA1 LYS 35 HE2 -0.35 0.02 -0.05 -0.04 2.99 2.56 3g3wA1 LYS 35 HE3 -0.23 -0.00 -0.05 -0.04 2.99 2.67 3g3wA1 SER 36 H 0.00 -0.05 -0.05 -0.55 8.46 7.82 3g3wA1 SER 36 HA 0.05 0.17 0.56 -0.75 4.49 4.51 3g3wA1 SER 36 HB2 0.02 0.05 0.11 -0.04 3.95 4.10 3g3wA1 SER 36 HB3 0.05 -0.02 0.08 -0.04 3.93 4.00 3g3wA1 PRO 37 HA 0.09 0.19 0.43 -0.51 4.44 4.65 3g3wA1 PRO 37 HB2 0.07 -0.01 0.07 -0.04 2.28 2.36 3g3wA1 PRO 37 HB3 0.04 0.10 0.13 -0.04 2.02 2.25 3g3wA1 PRO 37 HG2 0.06 -0.03 0.04 -0.04 2.03 2.05 3g3wA1 PRO 37 HG3 0.04 0.08 0.09 -0.04 2.03 2.20 3g3wA1 PRO 37 HD2 0.05 0.01 0.24 -0.04 3.68 3.95 3g3wA1 PRO 37 HD3 0.06 0.27 0.24 -0.04 3.65 4.18 3g3wA1 SER 38 H 0.13 0.03 -0.54 -0.55 8.46 7.53 3g3wA1 SER 38 HA 0.10 0.17 0.70 -0.75 4.49 4.70 3g3wA1 SER 38 HB2 0.04 0.13 0.05 -0.04 3.95 4.12 3g3wA1 SER 38 HB3 0.04 -0.02 0.10 -0.04 3.93 4.01 3g3wA1 LEU 39 H 0.01 0.27 0.21 -0.55 8.37 8.31 3g3wA1 LEU 39 HA -0.77 0.14 0.42 -0.75 4.35 3.39 3g3wA1 LEU 39 HB2 -0.09 0.12 0.12 -0.04 1.64 1.75 3g3wA1 LEU 39 HB3 -0.08 -0.02 0.10 -0.04 1.64 1.60 3g3wA1 LEU 39 HG -0.16 -0.07 -0.11 -0.04 1.64 1.26 3g3wA1 LEU 39 HD13 -0.40 0.01 0.02 -0.04 0.93 0.52 3g3wA1 LEU 39 HD23 -0.03 0.02 -0.02 -0.04 0.89 0.83 3g3wA1 ASN 40 H -0.05 0.10 -0.13 -0.55 8.53 7.91 3g3wA1 ASN 40 HA -0.06 0.11 0.51 -0.75 4.76 4.57 3g3wA1 ASN 40 HB2 -0.02 -0.03 0.08 -0.04 2.88 2.87 3g3wA1 ASN 40 HB3 -0.02 0.07 -0.04 -0.04 2.79 2.75 3g3wA1 ASN 40 HD21 -0.01 0.05 0.00 -0.04 7.03 7.03 3g3wA1 ASN 40 HD22 -0.01 0.02 0.00 -0.04 7.74 7.71 3g3wA1 ALA 41 H -0.03 0.07 -0.24 -0.55 8.40 7.66 3g3wA1 ALA 41 HA -0.01 0.08 0.45 -0.75 4.34 4.10 3g3wA1 ALA 41 HB3 0.01 0.06 0.05 -0.04 1.41 1.50 3g3wA1 ALA 42 H -0.12 0.34 -0.40 -0.55 8.40 7.67 3g3wA1 ALA 42 HA -0.03 0.07 0.36 -0.75 4.34 3.99 3g3wA1 ALA 42 HB3 -0.27 0.06 0.05 -0.04 1.41 1.21 3g3wA1 LYS 43 H -0.11 0.53 -0.06 -0.55 8.42 8.23 3g3wA1 LYS 43 HA -0.04 -0.01 0.48 -0.75 4.32 4.00 3g3wA1 LYS 43 HB2 -0.06 0.10 0.21 -0.04 1.87 2.08 3g3wA1 LYS 43 HB3 -0.03 -0.09 0.04 -0.04 1.79 1.67 3g3wA1 LYS 43 HG2 -0.04 -0.13 0.01 -0.04 1.46 1.25 3g3wA1 LYS 43 HG3 -0.10 0.05 0.04 -0.04 1.46 1.42 3g3wA1 LYS 43 HD2 -0.08 0.01 -0.14 -0.04 1.69 1.44 3g3wA1 LYS 43 HD3 -0.04 -0.03 -0.03 -0.04 1.68 1.54 3g3wA1 LYS 43 HE2 -0.07 0.02 -0.05 -0.04 2.99 2.84 3g3wA1 LYS 43 HE3 -0.05 -0.02 -0.08 -0.04 2.99 2.81 3g3wA1 SER 44 H -0.03 0.56 -0.22 -0.55 8.46 8.23 3g3wA1 SER 44 HA -0.01 -0.01 0.47 -0.75 4.49 4.19 3g3wA1 SER 44 HB2 -0.01 -0.01 0.10 -0.04 3.95 3.98 3g3wA1 SER 44 HB3 -0.01 0.12 0.15 -0.04 3.93 4.15 3g3wA1 GLU 45 H -0.01 0.47 -0.19 -0.55 8.60 8.33 3g3wA1 GLU 45 HA 0.01 0.03 0.49 -0.75 4.29 4.07 3g3wA1 GLU 45 HB2 0.01 0.05 0.15 -0.04 2.09 2.26 3g3wA1 GLU 45 HB3 0.03 0.04 0.06 -0.04 1.99 2.08 3g3wA1 GLU 45 HG2 -0.00 0.17 0.09 -0.04 2.34 2.57 3g3wA1 GLU 45 HG3 0.00 0.07 -0.00 -0.04 2.34 2.37 3g3wA1 LEU 46 H 0.00 0.51 -0.18 -0.55 8.37 8.15 3g3wA1 LEU 46 HA 0.04 0.06 0.40 -0.75 4.35 4.09 3g3wA1 LEU 46 HB2 0.02 0.07 0.06 -0.04 1.64 1.75 3g3wA1 LEU 46 HB3 -0.00 0.05 0.20 -0.04 1.64 1.85 3g3wA1 LEU 46 HG 0.01 -0.02 -0.27 -0.04 1.64 1.32 3g3wA1 LEU 46 HD13 0.03 0.00 -0.09 -0.04 0.93 0.83 3g3wA1 LEU 46 HD23 0.02 -0.03 -0.16 -0.04 0.89 0.67 3g3wA1 ASP 47 H -0.00 0.61 -0.01 -0.55 8.40 8.46 3g3wA1 ASP 47 HA 0.00 0.11 0.55 -0.75 4.63 4.54 3g3wA1 ASP 47 HB2 -0.00 0.12 0.19 -0.04 2.71 2.97 3g3wA1 ASP 47 HB3 -0.00 -0.03 -0.01 -0.04 2.70 2.62 3g3wA1 LYS 48 H 0.01 0.47 -0.28 -0.55 8.42 8.07 3g3wA1 LYS 48 HA 0.00 0.00 0.47 -0.75 4.32 4.04 3g3wA1 LYS 48 HB2 0.01 -0.06 0.10 -0.04 1.87 1.88 3g3wA1 LYS 48 HB3 0.01 0.12 0.22 -0.04 1.79 2.09 3g3wA1 LYS 48 HG2 0.02 0.05 -0.19 -0.04 1.46 1.30 3g3wA1 LYS 48 HG3 0.01 -0.03 -0.04 -0.04 1.46 1.36 3g3wA1 LYS 48 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.61 3g3wA1 LYS 48 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.60 3g3wA1 LYS 48 HE2 0.00 -0.06 -0.01 -0.04 2.99 2.88 3g3wA1 LYS 48 HE3 0.01 0.04 0.02 -0.04 2.99 3.02 3g3wA1 ALA 49 H 0.02 0.57 -0.04 -0.55 8.40 8.40 3g3wA1 ALA 49 HA 0.01 0.03 0.43 -0.75 4.34 4.06 3g3wA1 ALA 49 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 3g3wA1 ILE 50 H -0.00 0.42 -0.20 -0.55 8.25 7.93 3g3wA1 ILE 50 HA -0.01 0.09 0.59 -0.75 4.18 4.09 3g3wA1 ILE 50 HB -0.00 0.10 0.07 -0.04 1.89 2.01 3g3wA1 ILE 50 HG12 -0.02 0.04 -0.09 -0.04 1.49 1.38 3g3wA1 ILE 50 HG13 -0.00 -0.09 -0.09 -0.04 1.21 0.99 3g3wA1 ILE 50 HG23 -0.00 -0.03 -0.16 -0.04 0.93 0.70 3g3wA1 ILE 50 HD13 -0.02 -0.01 -0.08 -0.04 0.88 0.73 3g3wA1 GLY 51 H 0.00 0.49 -0.05 -0.55 8.43 8.33 3g3wA1 GLY 51 HA2 0.00 0.03 0.32 -0.51 4.01 3.85 3g3wA1 GLY 51 HA3 -0.00 0.06 0.51 -0.51 4.01 4.07 3g3wA1 ARG 52 H 0.00 0.35 0.16 -0.55 8.46 8.42 3g3wA1 ARG 52 HA 0.00 0.06 0.36 -0.75 4.34 4.01 3g3wA1 ARG 52 HB2 0.00 -0.05 0.10 -0.04 1.90 1.91 3g3wA1 ARG 52 HB3 0.00 0.21 -0.19 -0.04 1.80 1.78 3g3wA1 ARG 52 HG2 0.00 -0.04 -0.30 -0.04 1.67 1.30 3g3wA1 ARG 52 HG3 0.00 -0.02 -0.57 -0.04 1.67 1.04 3g3wA1 ARG 52 HD2 0.00 0.02 -0.09 -0.04 3.22 3.11 3g3wA1 ARG 52 HD3 0.00 0.04 -0.11 -0.04 3.22 3.10 3g3wA1 ASN 53 H -0.00 0.18 0.10 -0.55 8.53 8.27 3g3wA1 ASN 53 HA -0.00 0.02 0.66 -0.75 4.76 4.69 3g3wA1 ASN 53 HB2 -0.00 0.02 0.12 -0.04 2.88 2.98 3g3wA1 ASN 53 HB3 -0.00 0.04 0.16 -0.04 2.79 2.95 3g3wA1 ASN 53 HD21 -0.00 -0.00 -0.01 -0.04 7.03 6.97 3g3wA1 ASN 53 HD22 -0.00 0.03 0.01 -0.04 7.74 7.73 3g3wA1 THR 54 H -0.00 0.07 0.23 -0.55 8.28 8.03 3g3wA1 THR 54 HA 0.00 0.26 0.57 -0.75 4.39 4.47 3g3wA1 THR 54 HB 0.01 0.22 -0.06 -0.04 4.32 4.45 3g3wA1 THR 54 HG23 0.00 0.08 -0.17 -0.04 1.22 1.09 3g3wA1 ASN 55 H -0.00 0.03 0.11 -0.55 8.53 8.12 3g3wA1 ASN 55 HA -0.01 0.00 0.34 -0.75 4.76 4.34 3g3wA1 ASN 55 HB2 -0.00 -0.01 -0.21 -0.04 2.88 2.62 3g3wA1 ASN 55 HB3 0.00 0.18 0.36 -0.04 2.79 3.29 3g3wA1 ASN 55 HD21 -0.00 -0.01 0.04 -0.04 7.03 7.01 3g3wA1 ASN 55 HD22 0.00 0.04 0.06 -0.04 7.74 7.80 3g3wA1 GLY 56 H -0.00 0.01 -0.13 -0.55 8.43 7.77 3g3wA1 GLY 56 HA2 -0.00 -0.02 0.28 -0.51 4.01 3.76 3g3wA1 GLY 56 HA3 -0.00 0.12 0.28 -0.51 4.01 3.90 3g3wA1 VAL 57 H 0.01 0.27 -0.49 -0.55 8.24 7.48 3g3wA1 VAL 57 HA 0.03 0.33 1.20 -0.75 4.13 4.93 3g3wA1 VAL 57 HB 0.01 0.03 0.05 -0.04 2.12 2.17 3g3wA1 VAL 57 HG13 0.02 -0.00 -0.08 -0.04 0.97 0.86 3g3wA1 VAL 57 HG23 0.02 0.02 -0.10 -0.04 0.95 0.85 3g3wA1 ILE 58 H 0.03 0.64 0.31 -0.55 8.25 8.68 3g3wA1 ILE 58 HA 0.01 0.20 0.95 -0.75 4.18 4.59 3g3wA1 ILE 58 HB 0.02 -0.11 0.08 -0.04 1.89 1.84 3g3wA1 ILE 58 HG12 0.05 0.08 -0.01 -0.04 1.49 1.57 3g3wA1 ILE 58 HG13 0.03 -0.00 -0.18 -0.04 1.21 1.02 3g3wA1 ILE 58 HG23 0.02 0.01 -0.24 -0.04 0.93 0.67 3g3wA1 ILE 58 HD13 0.04 -0.02 -0.15 -0.04 0.88 0.70 3g3wA1 THR 59 H 0.01 0.10 0.15 -0.55 8.28 8.00 3g3wA1 THR 59 HA 0.01 0.26 0.74 -0.75 4.39 4.64 3g3wA1 THR 59 HB 0.01 -0.04 0.19 -0.04 4.32 4.44 3g3wA1 THR 59 HG23 0.01 0.06 0.01 -0.04 1.22 1.26 3g3wA1 LYS 60 H 0.01 0.23 0.18 -0.55 8.42 8.28 3g3wA1 LYS 60 HA 0.01 0.13 0.43 -0.75 4.32 4.14 3g3wA1 LYS 60 HB2 0.00 0.06 0.13 -0.04 1.87 2.03 3g3wA1 LYS 60 HB3 0.01 0.01 0.08 -0.04 1.79 1.85 3g3wA1 LYS 60 HG2 0.01 -0.01 -0.07 -0.04 1.46 1.35 3g3wA1 LYS 60 HG3 0.00 0.02 0.02 -0.04 1.46 1.46 3g3wA1 LYS 60 HD2 -0.00 0.02 0.00 -0.04 1.69 1.67 3g3wA1 LYS 60 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.62 3g3wA1 LYS 60 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 3g3wA1 LYS 60 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 3g3wA1 ASP 61 H 0.01 0.10 -0.06 -0.55 8.40 7.91 3g3wA1 ASP 61 HA 0.02 0.12 0.43 -0.75 4.63 4.45 3g3wA1 ASP 61 HB2 0.01 -0.05 0.06 -0.04 2.71 2.69 3g3wA1 ASP 61 HB3 0.01 0.09 -0.05 -0.04 2.70 2.71 3g3wA1 GLU 62 H 0.01 0.02 -0.41 -0.55 8.60 7.68 3g3wA1 GLU 62 HA 0.01 0.15 0.51 -0.75 4.29 4.21 3g3wA1 GLU 62 HB2 0.01 -0.03 0.13 -0.04 2.09 2.17 3g3wA1 GLU 62 HB3 0.00 0.09 0.00 -0.04 1.99 2.05 3g3wA1 GLU 62 HG2 0.00 0.14 0.02 -0.04 2.34 2.46 3g3wA1 GLU 62 HG3 0.01 -0.11 -0.00 -0.04 2.34 2.20 3g3wA1 ALA 63 H 0.03 0.51 -0.10 -0.55 8.40 8.29 3g3wA1 ALA 63 HA 0.04 0.04 0.39 -0.75 4.34 4.06 3g3wA1 ALA 63 HB3 0.03 0.02 0.06 -0.04 1.41 1.49 3g3wA1 GLU 64 H 0.06 0.45 -0.31 -0.55 8.60 8.25 3g3wA1 GLU 64 HA 0.22 0.05 0.49 -0.75 4.29 4.29 3g3wA1 GLU 64 HB2 0.05 0.07 0.13 -0.04 2.09 2.30 3g3wA1 GLU 64 HB3 0.09 -0.03 0.01 -0.04 1.99 2.02 3g3wA1 GLU 64 HG2 0.12 -0.01 -0.00 -0.04 2.34 2.41 3g3wA1 GLU 64 HG3 0.05 0.05 0.01 -0.04 2.34 2.41 3g3wA1 LYS 65 H 0.05 0.44 -0.16 -0.55 8.42 8.19 3g3wA1 LYS 65 HA 0.05 0.02 0.56 -0.75 4.32 4.20 3g3wA1 LYS 65 HB2 0.02 0.04 0.16 -0.04 1.87 2.05 3g3wA1 LYS 65 HB3 0.02 0.09 0.17 -0.04 1.79 2.02 3g3wA1 LYS 65 HG2 0.01 0.03 -0.15 -0.04 1.46 1.31 3g3wA1 LYS 65 HG3 0.02 -0.06 0.07 -0.04 1.46 1.45 3g3wA1 LYS 65 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 3g3wA1 LYS 65 HD3 0.00 0.06 0.01 -0.04 1.68 1.71 3g3wA1 LYS 65 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 3g3wA1 LYS 65 HE3 0.01 -0.04 0.00 -0.04 2.99 2.92 3g3wA1 LEU 66 H 0.04 0.55 -0.11 -0.55 8.37 8.30 3g3wA1 LEU 66 HA -0.02 0.06 0.44 -0.75 4.35 4.08 3g3wA1 LEU 66 HB2 0.00 0.09 0.11 -0.04 1.64 1.80 3g3wA1 LEU 66 HB3 -0.23 -0.02 -0.02 -0.04 1.64 1.33 3g3wA1 LEU 66 HG -0.08 0.11 -0.00 -0.04 1.64 1.63 3g3wA1 LEU 66 HD13 -0.30 -0.02 -0.11 -0.04 0.93 0.46 3g3wA1 LEU 66 HD23 -0.23 0.01 -0.06 -0.04 0.89 0.56 3g3wA1 PHE 67 H 0.28 0.33 -0.33 -0.55 8.34 8.06 3g3wA1 PHE 67 HA 0.23 0.07 0.42 -0.75 4.62 4.59 3g3wA1 PHE 67 HB2 0.13 0.07 0.17 -0.04 3.15 3.49 3g3wA1 PHE 67 HB3 0.14 0.09 0.20 -0.04 3.06 3.44 3g3wA1 PHE 67 HD2 0.23 0.01 0.03 -0.04 7.28 7.52 3g3wA1 PHE 67 HE2 -0.15 0.01 -0.02 -0.04 7.38 7.18 3g3wA1 PHE 67 HZ -0.16 -0.02 0.02 -0.04 7.32 7.12 3g3wA1 ASN 68 H 0.18 0.65 -0.02 -0.55 8.53 8.79 3g3wA1 ASN 68 HA 0.16 -0.04 0.46 -0.75 4.76 4.59 3g3wA1 ASN 68 HB2 0.06 0.16 0.23 -0.04 2.88 3.29 3g3wA1 ASN 68 HB3 0.05 -0.04 0.00 -0.04 2.79 2.76 3g3wA1 ASN 68 HD21 -0.05 -0.07 -0.02 -0.04 7.03 6.84 3g3wA1 ASN 68 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 3g3wA1 GLN 69 H 0.08 0.54 -0.20 -0.55 8.47 8.35 3g3wA1 GLN 69 HA 0.04 -0.01 0.44 -0.75 4.36 4.08 3g3wA1 GLN 69 HB2 0.06 0.15 0.15 -0.04 2.15 2.47 3g3wA1 GLN 69 HB3 0.04 -0.05 0.03 -0.04 2.02 2.00 3g3wA1 GLN 69 HG2 0.03 -0.07 0.04 -0.04 2.40 2.35 3g3wA1 GLN 69 HG3 0.04 0.15 0.09 -0.04 2.39 2.62 3g3wA1 GLN 69 HE21 0.00 0.07 -0.02 -0.04 6.97 6.98 3g3wA1 GLN 69 HE22 0.01 -0.05 -0.02 -0.04 7.69 7.59 3g3wA1 ASP 70 H 0.15 0.53 -0.16 -0.55 8.40 8.37 3g3wA1 ASP 70 HA 0.07 0.01 0.47 -0.75 4.63 4.42 3g3wA1 ASP 70 HB2 0.43 0.10 0.19 -0.04 2.71 3.39 3g3wA1 ASP 70 HB3 0.09 -0.02 0.03 -0.04 2.70 2.75 3g3wA1 VAL 71 H 0.03 0.62 -0.05 -0.55 8.24 8.30 3g3wA1 VAL 71 HA 0.05 0.05 0.53 -0.75 4.13 4.00 3g3wA1 VAL 71 HB -0.30 0.10 0.14 -0.04 2.12 2.02 3g3wA1 VAL 71 HG13 -0.59 -0.03 -0.13 -0.04 0.97 0.18 3g3wA1 VAL 71 HG23 -0.83 0.03 -0.00 -0.04 0.95 0.10 3g3wA1 ASP 72 H 0.01 0.58 -0.09 -0.55 8.40 8.36 3g3wA1 ASP 72 HA -0.00 -0.01 0.44 -0.75 4.63 4.30 3g3wA1 ASP 72 HB2 0.04 0.08 0.15 -0.04 2.71 2.94 3g3wA1 ASP 72 HB3 0.02 0.11 0.14 -0.04 2.70 2.94 3g3wA1 ALA 73 H 0.02 0.57 -0.21 -0.55 8.40 8.23 3g3wA1 ALA 73 HA -0.01 -0.01 0.40 -0.75 4.34 3.98 3g3wA1 ALA 73 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 3g3wA1 ALA 74 H 0.02 0.63 -0.13 -0.55 8.40 8.37 3g3wA1 ALA 74 HA -0.01 -0.04 0.41 -0.75 4.34 3.94 3g3wA1 ALA 74 HB3 0.08 0.03 0.10 -0.04 1.41 1.58 3g3wA1 VAL 75 H -0.03 0.63 -0.11 -0.55 8.24 8.18 3g3wA1 VAL 75 HA -0.12 -0.01 0.38 -0.75 4.13 3.63 3g3wA1 VAL 75 HB -0.05 0.12 0.16 -0.04 2.12 2.31 3g3wA1 VAL 75 HG13 -0.12 -0.02 -0.10 -0.04 0.97 0.69 3g3wA1 VAL 75 HG23 -0.03 0.04 0.05 -0.04 0.95 0.97 3g3wA1 ARG 76 H -0.05 0.57 -0.16 -0.55 8.46 8.27 3g3wA1 ARG 76 HA -0.07 0.01 0.43 -0.75 4.34 3.95 3g3wA1 ARG 76 HB2 -0.03 0.12 0.14 -0.04 1.90 2.09 3g3wA1 ARG 76 HB3 -0.03 -0.05 0.01 -0.04 1.80 1.69 3g3wA1 ARG 76 HG2 -0.03 -0.04 0.01 -0.04 1.67 1.57 3g3wA1 ARG 76 HG3 -0.03 0.05 0.03 -0.04 1.67 1.68 3g3wA1 ARG 76 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.13 3g3wA1 ARG 76 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 3g3wA1 GLY 77 H -0.04 0.68 -0.14 -0.55 8.43 8.38 3g3wA1 GLY 77 HA2 -0.03 -0.00 0.52 -0.51 4.01 3.98 3g3wA1 GLY 77 HA3 -0.04 0.02 0.33 -0.51 4.01 3.81 3g3wA1 ILE 78 H -0.08 0.56 -0.15 -0.55 8.25 8.02 3g3wA1 ILE 78 HA -0.05 -0.07 0.44 -0.75 4.18 3.75 3g3wA1 ILE 78 HB -0.25 0.24 0.17 -0.04 1.89 2.02 3g3wA1 ILE 78 HG12 -0.01 -0.08 -0.04 -0.04 1.49 1.32 3g3wA1 ILE 78 HG13 -0.05 0.10 0.03 -0.04 1.21 1.25 3g3wA1 ILE 78 HG23 -0.18 -0.03 -0.24 -0.04 0.93 0.44 3g3wA1 ILE 78 HD13 0.04 -0.01 -0.16 -0.04 0.88 0.71 3g3wA1 LEU 79 H -0.14 0.44 -0.11 -0.55 8.37 8.01 3g3wA1 LEU 79 HA -0.10 0.03 0.35 -0.75 4.35 3.88 3g3wA1 LEU 79 HB2 -0.09 0.04 0.11 -0.04 1.64 1.66 3g3wA1 LEU 79 HB3 -0.06 -0.03 0.05 -0.04 1.64 1.56 3g3wA1 LEU 79 HG -0.30 0.11 0.04 -0.04 1.64 1.45 3g3wA1 LEU 79 HD13 -0.09 -0.02 -0.06 -0.04 0.93 0.72 3g3wA1 LEU 79 HD23 -0.14 -0.01 -0.02 -0.04 0.89 0.68 3g3wA1 ARG 80 H -0.05 0.35 -0.38 -0.55 8.46 7.83 3g3wA1 ARG 80 HA -0.02 0.11 0.72 -0.75 4.34 4.40 3g3wA1 ARG 80 HB2 -0.03 0.12 0.14 -0.04 1.90 2.09 3g3wA1 ARG 80 HB3 -0.02 -0.10 0.07 -0.04 1.80 1.71 3g3wA1 ARG 80 HG2 -0.02 -0.03 0.02 -0.04 1.67 1.61 3g3wA1 ARG 80 HG3 -0.03 0.05 -0.02 -0.04 1.67 1.63 3g3wA1 ARG 80 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.13 3g3wA1 ARG 80 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.11 3g3wA1 ASN 81 H -0.03 0.34 -0.27 -0.55 8.53 8.02 3g3wA1 ASN 81 HA -0.01 0.07 0.74 -0.75 4.76 4.81 3g3wA1 ASN 81 HB2 -0.02 0.20 0.15 -0.04 2.88 3.17 3g3wA1 ASN 81 HB3 -0.01 -0.01 0.22 -0.04 2.79 2.95 3g3wA1 ASN 81 HD21 -0.00 0.01 -0.01 -0.04 7.03 6.99 3g3wA1 ASN 81 HD22 -0.01 0.04 -0.01 -0.04 7.74 7.72 3g3wA1 ALA 82 H -0.00 0.14 0.21 -0.55 8.40 8.20 3g3wA1 ALA 82 HA 0.00 0.20 0.46 -0.75 4.34 4.25 3g3wA1 ALA 82 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 3g3wA1 LYS 83 H 0.01 0.01 -0.01 -0.55 8.42 7.87 3g3wA1 LYS 83 HA 0.01 0.20 0.75 -0.75 4.32 4.53 3g3wA1 LYS 83 HB2 0.01 -0.05 0.08 -0.04 1.87 1.87 3g3wA1 LYS 83 HB3 0.02 0.06 0.05 -0.04 1.79 1.88 3g3wA1 LYS 83 HG2 0.01 0.04 0.01 -0.04 1.46 1.48 3g3wA1 LYS 83 HG3 0.01 -0.09 0.02 -0.04 1.46 1.35 3g3wA1 LYS 83 HD2 0.01 0.00 0.05 -0.04 1.69 1.71 3g3wA1 LYS 83 HD3 0.01 0.07 0.06 -0.04 1.68 1.78 3g3wA1 LYS 83 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 3g3wA1 LYS 83 HE3 0.01 -0.05 0.01 -0.04 2.99 2.91 3g3wA1 LEU 84 H 0.01 -0.01 -0.26 -0.55 8.37 7.57 3g3wA1 LEU 84 HA 0.04 0.13 0.55 -0.75 4.35 4.31 3g3wA1 LEU 84 HB2 -0.00 0.15 0.16 -0.04 1.64 1.90 3g3wA1 LEU 84 HB3 0.02 -0.02 0.01 -0.04 1.64 1.61 3g3wA1 LEU 84 HG 0.01 -0.10 -0.05 -0.04 1.64 1.46 3g3wA1 LEU 84 HD13 -0.01 0.03 -0.01 -0.04 0.93 0.90 3g3wA1 LEU 84 HD23 0.01 0.01 -0.21 -0.04 0.89 0.65 3g3wA1 LYS 85 H 0.01 0.49 0.01 -0.55 8.42 8.37 3g3wA1 LYS 85 HA 0.04 -0.04 0.22 -0.75 4.32 3.79 3g3wA1 LYS 85 HB2 -0.01 0.21 0.13 -0.04 1.87 2.16 3g3wA1 LYS 85 HB3 0.01 0.00 0.08 -0.04 1.79 1.85 3g3wA1 LYS 85 HG2 0.04 -0.06 -0.24 -0.04 1.46 1.16 3g3wA1 LYS 85 HG3 0.02 -0.10 0.03 -0.04 1.46 1.37 3g3wA1 LYS 85 HD2 -0.01 0.44 0.13 -0.04 1.69 2.20 3g3wA1 LYS 85 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.58 3g3wA1 LYS 85 HE2 0.01 -0.06 0.02 -0.04 2.99 2.92 3g3wA1 LYS 85 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 3g3wA1 PRO 86 HA 0.05 0.05 0.39 -0.51 4.44 4.42 3g3wA1 PRO 86 HB2 0.03 0.05 -0.08 -0.04 2.28 2.23 3g3wA1 PRO 86 HB3 0.02 0.00 0.03 -0.04 2.02 2.03 3g3wA1 PRO 86 HG2 0.02 0.13 0.03 -0.04 2.03 2.16 3g3wA1 PRO 86 HG3 0.02 -0.01 0.02 -0.04 2.03 2.03 3g3wA1 PRO 86 HD2 0.03 0.05 -0.77 -0.04 3.68 2.95 3g3wA1 PRO 86 HD3 0.02 0.11 -0.06 -0.04 3.65 3.68 3g3wA1 VAL 87 H 0.06 0.26 -0.34 -0.55 8.24 7.67 3g3wA1 VAL 87 HA 0.05 0.06 0.42 -0.75 4.13 3.91 3g3wA1 VAL 87 HB 0.08 0.07 0.13 -0.04 2.12 2.36 3g3wA1 VAL 87 HG13 0.06 -0.02 -0.13 -0.04 0.97 0.84 3g3wA1 VAL 87 HG23 0.03 0.02 0.03 -0.04 0.95 0.98 3g3wA1 TYR 88 H 0.20 0.56 -0.05 -0.55 8.29 8.44 3g3wA1 TYR 88 HA 0.05 -0.04 0.36 -0.75 4.56 4.18 3g3wA1 TYR 88 HB2 0.03 -0.01 0.02 -0.04 3.06 3.05 3g3wA1 TYR 88 HB3 0.02 0.12 0.06 -0.04 2.98 3.14 3g3wA1 TYR 88 HD2 0.02 0.02 -0.15 -0.04 7.15 7.00 3g3wA1 TYR 88 HE2 0.01 -0.01 -0.07 -0.04 6.85 6.74 3g3wA1 ASP 89 H 0.18 0.63 -0.16 -0.55 8.40 8.50 3g3wA1 ASP 89 HA 0.12 -0.04 0.33 -0.75 4.63 4.29 3g3wA1 ASP 89 HB2 0.08 0.10 0.13 -0.04 2.71 2.97 3g3wA1 ASP 89 HB3 0.06 -0.06 -0.02 -0.04 2.70 2.64 3g3wA1 SER 90 H 0.06 0.34 -0.46 -0.55 8.46 7.85 3g3wA1 SER 90 HA 0.04 0.01 0.49 -0.75 4.49 4.27 3g3wA1 SER 90 HB2 0.04 -0.05 0.15 -0.04 3.95 4.05 3g3wA1 SER 90 HB3 0.04 0.02 0.13 -0.04 3.93 4.07 3g3wA1 LEU 91 H -0.01 0.41 -0.27 -0.55 8.37 7.95 3g3wA1 LEU 91 HA 0.12 0.05 0.54 -0.75 4.35 4.31 3g3wA1 LEU 91 HB2 -0.13 0.08 0.03 -0.04 1.64 1.58 3g3wA1 LEU 91 HB3 -0.03 -0.18 -0.02 -0.04 1.64 1.37 3g3wA1 LEU 91 HG 0.10 0.35 -0.07 -0.04 1.64 1.97 3g3wA1 LEU 91 HD13 0.14 -0.05 -0.24 -0.04 0.93 0.74 3g3wA1 LEU 91 HD23 0.32 -0.02 -0.09 -0.04 0.89 1.05 3g3wA1 ASP 92 H -0.02 0.07 0.18 -0.55 8.40 8.08 3g3wA1 ASP 92 HA -0.05 0.20 0.65 -0.75 4.63 4.68 3g3wA1 ASP 92 HB2 -0.08 -0.10 0.21 -0.04 2.71 2.70 3g3wA1 ASP 92 HB3 -0.04 0.13 0.18 -0.04 2.70 2.94 3g3wA1 ALA 93 H -0.07 0.17 0.17 -0.55 8.40 8.12 3g3wA1 ALA 93 HA -0.11 0.16 0.24 -0.75 4.34 3.88 3g3wA1 ALA 93 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 3g3wA1 VAL 94 H -0.21 0.11 -0.12 -0.55 8.24 7.48 3g3wA1 VAL 94 HA -0.44 0.08 0.41 -0.75 4.13 3.44 3g3wA1 VAL 94 HB -0.45 0.04 0.03 -0.04 2.12 1.70 3g3wA1 VAL 94 HG13 -1.23 -0.01 -0.42 -0.04 0.97 -0.73 3g3wA1 VAL 94 HG23 -0.39 0.02 -0.00 -0.04 0.95 0.53 3g3wA1 ARG 95 H -0.30 0.10 -0.17 -0.55 8.46 7.53 3g3wA1 ARG 95 HA -0.44 0.09 0.27 -0.75 4.34 3.50 3g3wA1 ARG 95 HB2 -0.16 0.00 0.06 -0.04 1.90 1.76 3g3wA1 ARG 95 HB3 0.03 0.04 0.01 -0.04 1.80 1.83 3g3wA1 ARG 95 HG2 -0.39 0.12 0.04 -0.04 1.67 1.39 3g3wA1 ARG 95 HG3 -0.44 -0.11 0.07 -0.04 1.67 1.15 3g3wA1 ARG 95 HD2 -0.74 -0.07 0.07 -0.04 3.22 2.44 3g3wA1 ARG 95 HD3 -0.47 -0.00 0.07 -0.04 3.22 2.77 3g3wA1 ARG 96 H -0.21 0.42 -0.42 -0.55 8.46 7.70 3g3wA1 ARG 96 HA -0.18 0.05 0.45 -0.75 4.34 3.90 3g3wA1 ARG 96 HB2 -0.23 0.09 0.04 -0.04 1.90 1.77 3g3wA1 ARG 96 HB3 -0.33 -0.08 -0.09 -0.04 1.80 1.25 3g3wA1 ARG 96 HG2 -1.34 -0.07 0.02 -0.04 1.67 0.23 3g3wA1 ARG 96 HG3 -0.39 0.10 -0.13 -0.04 1.67 1.21 3g3wA1 ARG 96 HD2 -0.26 -0.12 -0.22 -0.04 3.22 2.58 3g3wA1 ARG 96 HD3 -0.62 -0.13 -0.08 -0.04 3.22 2.36 3g3wA1 ALA 97 H -0.14 0.42 -0.25 -0.55 8.40 7.88 3g3wA1 ALA 97 HA 0.01 -0.04 0.46 -0.75 4.34 4.02 3g3wA1 ALA 97 HB3 0.06 0.05 0.07 -0.04 1.41 1.54 3g3wA1 ALA 98 H -0.34 0.35 -0.30 -0.55 8.40 7.57 3g3wA1 ALA 98 HA -0.23 0.01 0.37 -0.75 4.34 3.72 3g3wA1 ALA 98 HB3 -1.16 0.08 0.01 -0.04 1.41 0.30 3g3wA1 LEU 99 H -0.04 0.47 -0.22 -0.55 8.37 8.02 3g3wA1 LEU 99 HA 0.26 0.01 0.39 -0.75 4.35 4.26 3g3wA1 LEU 99 HB2 0.28 0.07 0.06 -0.04 1.64 2.01 3g3wA1 LEU 99 HB3 0.21 0.11 0.09 -0.04 1.64 2.01 3g3wA1 LEU 99 HG 0.13 -0.07 -0.14 -0.04 1.64 1.52 3g3wA1 LEU 99 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.93 3g3wA1 LEU 99 HD23 0.23 0.01 -0.07 -0.04 0.89 1.02 3g3wA1 ILE 100 H 0.07 0.57 -0.16 -0.55 8.25 8.18 3g3wA1 ILE 100 HA 0.07 -0.01 0.33 -0.75 4.18 3.82 3g3wA1 ILE 100 HB 0.02 0.11 0.14 -0.04 1.89 2.11 3g3wA1 ILE 100 HG12 0.10 -0.05 -0.03 -0.04 1.49 1.47 3g3wA1 ILE 100 HG13 0.24 0.28 0.06 -0.04 1.21 1.75 3g3wA1 ILE 100 HG23 -0.01 -0.03 -0.09 -0.04 0.93 0.76 3g3wA1 ILE 100 HD13 0.12 -0.03 -0.06 -0.04 0.88 0.87 3g3wA1 ASN 101 H 0.00 0.58 -0.26 -0.55 8.53 8.31 3g3wA1 ASN 101 HA 0.04 -0.01 0.39 -0.75 4.76 4.42 3g3wA1 ASN 101 HB2 0.00 0.04 0.06 -0.04 2.88 2.94 3g3wA1 ASN 101 HB3 0.04 0.16 0.11 -0.04 2.79 3.06 3g3wA1 ASN 101 HD21 0.12 0.01 -0.13 -0.04 7.03 6.99 3g3wA1 ASN 101 HD22 0.01 -0.04 -0.14 -0.04 7.74 7.53 3g3wA1 MET 102 H 0.02 0.52 -0.14 -0.55 8.47 8.32 3g3wA1 MET 102 HA -0.13 0.01 0.40 -0.75 4.52 4.05 3g3wA1 MET 102 HB2 -0.11 0.15 0.13 -0.04 2.15 2.29 3g3wA1 MET 102 HB3 -0.42 -0.08 -0.07 -0.04 2.03 1.42 3g3wA1 MET 102 HG2 -0.71 -0.05 -0.03 -0.04 2.63 1.80 3g3wA1 MET 102 HG3 -0.00 0.14 0.01 -0.04 2.56 2.67 3g3wA1 MET 102 HE3 -1.34 -0.01 -0.05 -0.04 2.10 0.65 3g3wA1 VAL 103 H -0.00 0.59 -0.16 -0.55 8.24 8.12 3g3wA1 VAL 103 HA -0.05 0.01 0.23 -0.75 4.13 3.58 3g3wA1 VAL 103 HB 0.03 0.12 0.07 -0.04 2.12 2.30 3g3wA1 VAL 103 HG13 -0.01 -0.02 -0.21 -0.04 0.97 0.69 3g3wA1 VAL 103 HG23 -0.01 0.04 -0.05 -0.04 0.95 0.88 3g3wA1 PHE 104 H 0.18 0.69 -0.15 -0.55 8.34 8.51 3g3wA1 PHE 104 HA 0.01 -0.03 0.44 -0.75 4.62 4.29 3g3wA1 PHE 104 HB2 0.01 0.02 0.11 -0.04 3.15 3.25 3g3wA1 PHE 104 HB3 0.04 0.15 0.13 -0.04 3.06 3.35 3g3wA1 PHE 104 HD2 0.06 0.00 -0.21 -0.04 7.28 7.08 3g3wA1 PHE 104 HE2 0.16 -0.04 -0.07 -0.04 7.38 7.40 3g3wA1 PHE 104 HZ 0.32 0.17 -0.01 -0.04 7.32 7.75 3g3wA1 GLN 105 H 0.18 0.42 -0.28 -0.55 8.47 8.24 3g3wA1 GLN 105 HA 0.19 0.08 0.46 -0.75 4.36 4.33 3g3wA1 GLN 105 HB2 0.25 0.00 0.05 -0.04 2.15 2.41 3g3wA1 GLN 105 HB3 0.11 0.06 0.13 -0.04 2.02 2.27 3g3wA1 GLN 105 HG2 0.17 -0.02 -0.25 -0.04 2.40 2.25 3g3wA1 GLN 105 HG3 0.21 -0.04 0.03 -0.04 2.39 2.55 3g3wA1 GLN 105 HE21 0.40 -0.00 -0.03 -0.04 6.97 7.30 3g3wA1 GLN 105 HE22 0.26 -0.05 -0.03 -0.04 7.69 7.83 3g3wA1 MET 106 H -0.02 0.51 0.02 -0.55 8.47 8.43 3g3wA1 MET 106 HA 0.02 0.21 0.99 -0.75 4.52 4.99 3g3wA1 MET 106 HB2 0.02 -0.08 0.10 -0.04 2.15 2.16 3g3wA1 MET 106 HB3 -0.03 -0.02 -0.15 -0.04 2.03 1.79 3g3wA1 MET 106 HG2 -0.22 0.28 -0.06 -0.04 2.63 2.59 3g3wA1 MET 106 HG3 -0.08 -0.12 -0.21 -0.04 2.56 2.11 3g3wA1 MET 106 HE3 -1.38 0.01 -0.05 -0.04 2.10 0.64 3g3wA1 GLY 107 H -0.04 0.58 0.00 -0.55 8.43 8.42 3g3wA1 GLY 107 HA2 -0.05 0.13 0.40 -0.51 4.01 3.98 3g3wA1 GLY 107 HA3 -0.03 0.04 0.49 -0.51 4.01 4.00 3g3wA1 GLU 108 H -0.03 0.19 0.16 -0.55 8.60 8.38 3g3wA1 GLU 108 HA -0.02 0.09 0.35 -0.75 4.29 3.96 3g3wA1 GLU 108 HB2 -0.03 0.06 0.04 -0.04 2.09 2.13 3g3wA1 GLU 108 HB3 -0.02 -0.01 0.16 -0.04 1.99 2.07 3g3wA1 GLU 108 HG2 -0.01 -0.01 -0.33 -0.04 2.34 1.94 3g3wA1 GLU 108 HG3 -0.02 -0.01 -0.06 -0.04 2.34 2.22 3g3wA1 THR 109 H -0.01 0.09 -0.07 -0.55 8.28 7.74 3g3wA1 THR 109 HA 0.01 0.08 0.43 -0.75 4.39 4.15 3g3wA1 THR 109 HB -0.00 0.02 0.05 -0.04 4.32 4.35 3g3wA1 THR 109 HG23 0.01 0.02 -0.10 -0.04 1.22 1.10 3g3wA1 GLY 110 H 0.01 0.16 -0.28 -0.55 8.43 7.77 3g3wA1 GLY 110 HA2 0.07 0.02 0.33 -0.51 4.01 3.91 3g3wA1 GLY 110 HA3 0.05 0.23 0.24 -0.51 4.01 4.02 3g3wA1 VAL 111 H -0.01 0.50 -0.23 -0.55 8.24 7.94 3g3wA1 VAL 111 HA -0.13 0.05 0.34 -0.75 4.13 3.63 3g3wA1 VAL 111 HB -0.06 0.04 -0.01 -0.04 2.12 2.06 3g3wA1 VAL 111 HG13 -0.17 -0.00 -0.12 -0.04 0.97 0.63 3g3wA1 VAL 111 HG23 -0.20 0.06 -0.24 -0.04 0.95 0.53 3g3wA1 ALA 112 H 0.03 0.43 -0.29 -0.55 8.40 8.02 3g3wA1 ALA 112 HA 0.04 0.02 0.28 -0.75 4.34 3.92 3g3wA1 ALA 112 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 3g3wA1 GLY 113 H 0.13 0.34 -0.78 -0.55 8.43 7.58 3g3wA1 GLY 113 HA2 0.03 0.04 0.59 -0.51 4.01 4.15 3g3wA1 GLY 113 HA3 0.03 0.06 0.30 -0.51 4.01 3.89 3g3wA1 PHE 114 H 0.35 0.64 -0.29 -0.55 8.34 8.49 3g3wA1 PHE 114 HA -0.01 0.10 0.69 -0.75 4.62 4.66 3g3wA1 PHE 114 HB2 -0.06 0.25 0.18 -0.04 3.15 3.48 3g3wA1 PHE 114 HB3 -0.04 -0.17 0.19 -0.04 3.06 3.00 3g3wA1 PHE 114 HD2 -0.01 0.06 0.05 -0.04 7.28 7.33 3g3wA1 PHE 114 HE2 0.11 0.07 -0.06 -0.04 7.38 7.45 3g3wA1 PHE 114 HZ 0.09 -0.13 -0.03 -0.04 7.32 7.22 3g3wA1 THR 115 H 0.02 0.46 -0.61 -0.55 8.28 7.60 3g3wA1 THR 115 HA 0.03 0.11 0.18 -0.75 4.39 3.96 3g3wA1 THR 115 HB -0.00 -0.05 0.09 -0.04 4.32 4.32 3g3wA1 THR 115 HG23 0.00 -0.00 -0.09 -0.04 1.22 1.09 3g3wA1 ASN 116 H 0.01 0.14 -0.15 -0.55 8.53 7.98 3g3wA1 ASN 116 HA -0.00 0.09 0.47 -0.75 4.76 4.57 3g3wA1 ASN 116 HB2 0.00 0.03 0.05 -0.04 2.88 2.92 3g3wA1 ASN 116 HB3 -0.00 0.03 -0.00 -0.04 2.79 2.77 3g3wA1 ASN 116 HD21 -0.02 0.02 0.02 -0.04 7.03 7.01 3g3wA1 ASN 116 HD22 -0.02 0.04 0.03 -0.04 7.74 7.75 3g3wA1 SER 117 H 0.07 0.15 -0.18 -0.55 8.46 7.95 3g3wA1 SER 117 HA 0.02 0.03 0.45 -0.75 4.49 4.24 3g3wA1 SER 117 HB2 0.18 0.12 0.09 -0.04 3.95 4.29 3g3wA1 SER 117 HB3 0.02 0.01 -0.03 -0.04 3.93 3.89 3g3wA1 LEU 118 H 0.04 0.61 -0.18 -0.55 8.37 8.30 3g3wA1 LEU 118 HA -0.04 0.02 0.36 -0.75 4.35 3.94 3g3wA1 LEU 118 HB2 0.02 0.13 0.05 -0.04 1.64 1.79 3g3wA1 LEU 118 HB3 0.01 0.00 -0.01 -0.04 1.64 1.60 3g3wA1 LEU 118 HG 0.06 0.19 -0.07 -0.04 1.64 1.77 3g3wA1 LEU 118 HD13 0.04 0.02 -0.18 -0.04 0.93 0.77 3g3wA1 LEU 118 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.72 3g3wA1 ARG 119 H -0.01 0.39 -0.22 -0.55 8.46 8.07 3g3wA1 ARG 119 HA -0.02 0.06 0.45 -0.75 4.34 4.07 3g3wA1 ARG 119 HB2 -0.01 0.02 0.11 -0.04 1.90 1.98 3g3wA1 ARG 119 HB3 -0.02 0.10 0.17 -0.04 1.80 2.01 3g3wA1 ARG 119 HG2 -0.04 -0.01 -0.27 -0.04 1.67 1.31 3g3wA1 ARG 119 HG3 -0.03 -0.01 0.03 -0.04 1.67 1.61 3g3wA1 ARG 119 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.10 3g3wA1 ARG 119 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.15 3g3wA1 MET 120 H -0.04 0.43 -0.20 -0.55 8.47 8.11 3g3wA1 MET 120 HA -0.10 0.04 0.48 -0.75 4.52 4.19 3g3wA1 MET 120 HB2 -0.04 0.12 0.14 -0.04 2.15 2.33 3g3wA1 MET 120 HB3 -0.07 -0.04 0.01 -0.04 2.03 1.89 3g3wA1 MET 120 HG2 -0.05 -0.05 -0.01 -0.04 2.63 2.47 3g3wA1 MET 120 HG3 -0.04 0.07 0.02 -0.04 2.56 2.58 3g3wA1 MET 120 HE3 -0.02 -0.01 -0.06 -0.04 2.10 1.97 3g3wA1 LEU 121 H -0.06 0.52 -0.18 -0.55 8.37 8.10 3g3wA1 LEU 121 HA -0.04 -0.00 0.42 -0.75 4.35 3.97 3g3wA1 LEU 121 HB2 -0.03 0.12 0.13 -0.04 1.64 1.82 3g3wA1 LEU 121 HB3 0.12 -0.00 -0.05 -0.04 1.64 1.67 3g3wA1 LEU 121 HG -0.13 0.11 -0.01 -0.04 1.64 1.57 3g3wA1 LEU 121 HD13 -0.50 -0.02 -0.12 -0.04 0.93 0.25 3g3wA1 LEU 121 HD23 0.07 -0.02 -0.07 -0.04 0.89 0.83 3g3wA1 GLN 122 H -0.05 0.47 -0.17 -0.55 8.47 8.18 3g3wA1 GLN 122 HA -0.01 0.09 0.40 -0.75 4.36 4.09 3g3wA1 GLN 122 HB2 -0.01 0.08 0.12 -0.04 2.15 2.30 3g3wA1 GLN 122 HB3 -0.04 0.05 0.08 -0.04 2.02 2.07 3g3wA1 GLN 122 HG2 -0.02 -0.02 -0.06 -0.04 2.40 2.26 3g3wA1 GLN 122 HG3 0.01 0.05 0.02 -0.04 2.39 2.43 3g3wA1 GLN 122 HE21 0.01 -0.05 -0.07 -0.04 6.97 6.81 3g3wA1 GLN 122 HE22 0.00 0.01 -0.06 -0.04 7.69 7.61 3g3wA1 GLN 123 H -0.13 0.34 -0.31 -0.55 8.47 7.82 3g3wA1 GLN 123 HA -0.13 0.08 0.51 -0.75 4.36 4.07 3g3wA1 GLN 123 HB2 -0.15 -0.01 0.10 -0.04 2.15 2.05 3g3wA1 GLN 123 HB3 -0.14 -0.07 0.10 -0.04 2.02 1.87 3g3wA1 GLN 123 HG2 -0.07 -0.03 0.01 -0.04 2.40 2.27 3g3wA1 GLN 123 HG3 -0.08 0.20 0.07 -0.04 2.39 2.55 3g3wA1 GLN 123 HE21 -0.05 -0.05 -0.01 -0.04 6.97 6.82 3g3wA1 GLN 123 HE22 -0.05 0.01 -0.00 -0.04 7.69 7.60 3g3wA1 LYS 124 H -0.43 0.31 -0.81 -0.55 8.42 6.95 3g3wA1 LYS 124 HA -1.94 0.08 0.29 -0.75 4.32 2.00 3g3wA1 LYS 124 HB2 -0.40 0.13 0.17 -0.04 1.87 1.72 3g3wA1 LYS 124 HB3 -0.76 -0.12 0.23 -0.04 1.79 1.10 3g3wA1 LYS 124 HG2 -0.19 0.13 -0.01 -0.04 1.46 1.35 3g3wA1 LYS 124 HG3 -0.16 0.09 -0.28 -0.04 1.46 1.07 3g3wA1 LYS 124 HD2 0.03 -0.06 0.03 -0.04 1.69 1.64 3g3wA1 LYS 124 HD3 0.36 -0.08 0.06 -0.04 1.68 1.97 3g3wA1 LYS 124 HE2 0.04 0.00 0.03 -0.04 2.99 3.02 3g3wA1 LYS 124 HE3 0.11 -0.10 0.05 -0.04 2.99 3.01 3g3wA1 ARG 125 H -0.48 0.65 -0.10 -0.55 8.46 7.97 3g3wA1 ARG 125 HA -0.34 0.14 0.81 -0.75 4.34 4.18 3g3wA1 ARG 125 HB2 -0.16 -0.04 0.20 -0.04 1.90 1.86 3g3wA1 ARG 125 HB3 -0.12 -0.13 0.11 -0.04 1.80 1.61 3g3wA1 ARG 125 HG2 -0.18 0.08 -0.09 -0.04 1.67 1.44 3g3wA1 ARG 125 HG3 -0.21 0.08 -0.13 -0.04 1.67 1.37 3g3wA1 ARG 125 HD2 -0.09 -0.02 0.01 -0.04 3.22 3.08 3g3wA1 ARG 125 HD3 -0.08 -0.08 0.01 -0.04 3.22 3.03 3g3wA1 TRP 126 H -0.45 0.36 -0.07 -0.55 7.97 7.27 3g3wA1 TRP 126 HA 0.01 0.08 0.11 -0.75 4.62 4.07 3g3wA1 TRP 126 HB2 0.02 -0.06 0.16 -0.04 3.23 3.30 3g3wA1 TRP 126 HB3 0.04 0.09 0.13 -0.04 3.23 3.45 3g3wA1 TRP 126 HD1 0.01 -0.05 0.09 -0.04 7.22 7.23 3g3wA1 TRP 126 HE1 -0.00 -0.03 0.07 -0.04 10.20 10.19 3g3wA1 TRP 126 HE3 0.03 -0.09 -0.09 -0.04 7.59 7.40 3g3wA1 TRP 126 HZ2 -0.00 -0.01 0.07 -0.04 7.44 7.45 3g3wA1 TRP 126 HZ3 0.02 -0.06 0.03 -0.04 7.13 7.09 3g3wA1 TRP 126 HH2 0.01 0.04 0.04 -0.04 7.19 7.24 3g3wA1 ASP 127 H 0.15 0.14 -0.01 -0.55 8.40 8.13 3g3wA1 ASP 127 HA 0.11 0.10 0.44 -0.75 4.63 4.53 3g3wA1 ASP 127 HB2 0.05 -0.03 0.09 -0.04 2.71 2.78 3g3wA1 ASP 127 HB3 0.05 0.03 -0.03 -0.04 2.70 2.70 3g3wA1 GLU 128 H 0.02 0.10 -0.28 -0.55 8.60 7.88 3g3wA1 GLU 128 HA 0.01 0.05 0.40 -0.75 4.29 4.00 3g3wA1 GLU 128 HB2 -0.04 0.10 0.07 -0.04 2.09 2.18 3g3wA1 GLU 128 HB3 -0.02 0.01 -0.01 -0.04 1.99 1.93 3g3wA1 GLU 128 HG2 -0.01 0.02 0.00 -0.04 2.34 2.30 3g3wA1 GLU 128 HG3 -0.01 -0.08 -0.00 -0.04 2.34 2.21 3g3wA1 ALA 129 H 0.03 0.66 -0.11 -0.55 8.40 8.44 3g3wA1 ALA 129 HA 0.02 -0.03 0.45 -0.75 4.34 4.02 3g3wA1 ALA 129 HB3 0.04 0.02 -0.05 -0.04 1.41 1.38 3g3wA1 ALA 130 H 0.11 0.58 -0.20 -0.55 8.40 8.35 3g3wA1 ALA 130 HA 0.13 0.01 0.39 -0.75 4.34 4.12 3g3wA1 ALA 130 HB3 0.11 0.04 0.11 -0.04 1.41 1.62 3g3wA1 VAL 131 H 0.04 0.48 -0.11 -0.55 8.24 8.10 3g3wA1 VAL 131 HA -0.03 0.02 0.45 -0.75 4.13 3.82 3g3wA1 VAL 131 HB 0.01 0.10 0.15 -0.04 2.12 2.34 3g3wA1 VAL 131 HG13 -0.02 -0.02 -0.13 -0.04 0.97 0.77 3g3wA1 VAL 131 HG23 0.00 0.02 0.04 -0.04 0.95 0.98 3g3wA1 ASN 132 H 0.03 0.52 -0.13 -0.55 8.53 8.40 3g3wA1 ASN 132 HA 0.02 0.02 0.44 -0.75 4.76 4.49 3g3wA1 ASN 132 HB2 0.02 0.04 0.07 -0.04 2.88 2.97 3g3wA1 ASN 132 HB3 0.05 0.07 0.08 -0.04 2.79 2.94 3g3wA1 ASN 132 HD21 0.00 -0.05 0.00 -0.04 7.03 6.95 3g3wA1 ASN 132 HD22 0.00 0.02 0.01 -0.04 7.74 7.74 3g3wA1 LEU 133 H 0.10 0.64 -0.19 -0.55 8.37 8.38 3g3wA1 LEU 133 HA 0.36 -0.04 0.37 -0.75 4.35 4.29 3g3wA1 LEU 133 HB2 0.19 0.18 0.14 -0.04 1.64 2.11 3g3wA1 LEU 133 HB3 0.47 -0.07 -0.06 -0.04 1.64 1.94 3g3wA1 LEU 133 HG 0.09 0.05 -0.00 -0.04 1.64 1.73 3g3wA1 LEU 133 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.74 3g3wA1 LEU 133 HD23 0.14 -0.03 -0.03 -0.04 0.89 0.93 3g3wA1 ALA 134 H -0.00 0.40 -0.36 -0.55 8.40 7.88 3g3wA1 ALA 134 HA -0.30 -0.01 0.42 -0.75 4.34 3.69 3g3wA1 ALA 134 HB3 -0.58 0.03 0.08 -0.04 1.41 0.90 3g3wA1 LYS 135 H 0.01 0.35 -0.49 -0.55 8.42 7.73 3g3wA1 LYS 135 HA -0.01 0.06 0.65 -0.75 4.32 4.28 3g3wA1 LYS 135 HB2 0.01 0.14 0.24 -0.04 1.87 2.22 3g3wA1 LYS 135 HB3 -0.00 -0.08 0.15 -0.04 1.79 1.82 3g3wA1 LYS 135 HG2 -0.02 -0.05 -0.00 -0.04 1.46 1.35 3g3wA1 LYS 135 HG3 -0.04 0.12 -0.01 -0.04 1.46 1.49 3g3wA1 LYS 135 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.67 3g3wA1 LYS 135 HD3 -0.01 -0.06 0.02 -0.04 1.68 1.59 3g3wA1 LYS 135 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 3g3wA1 LYS 135 HE3 -0.02 0.08 -0.10 -0.04 2.99 2.91 3g3wA1 SER 136 H 0.13 0.47 -0.05 -0.55 8.46 8.46 3g3wA1 SER 136 HA 0.07 0.14 0.79 -0.75 4.49 4.74 3g3wA1 SER 136 HB2 0.36 -0.16 0.05 -0.04 3.95 4.16 3g3wA1 SER 136 HB3 0.27 0.22 -0.29 -0.04 3.93 4.09 3g3wA1 ARG 137 H 0.11 0.22 0.15 -0.55 8.46 8.38 3g3wA1 ARG 137 HA 0.11 0.11 0.50 -0.75 4.34 4.31 3g3wA1 ARG 137 HB2 0.08 0.04 0.14 -0.04 1.90 2.12 3g3wA1 ARG 137 HB3 0.15 -0.01 0.09 -0.04 1.80 2.00 3g3wA1 ARG 137 HG2 0.11 -0.02 -0.11 -0.04 1.67 1.61 3g3wA1 ARG 137 HG3 0.07 0.03 0.05 -0.04 1.67 1.77 3g3wA1 ARG 137 HD2 0.07 0.01 0.01 -0.04 3.22 3.26 3g3wA1 ARG 137 HD3 0.10 0.00 -0.04 -0.04 3.22 3.25 3g3wA1 TRP 138 H 0.45 0.09 -0.18 -0.55 7.97 7.79 3g3wA1 TRP 138 HA 0.12 0.05 0.30 -0.75 4.62 4.34 3g3wA1 TRP 138 HB2 0.26 0.02 0.04 -0.04 3.23 3.50 3g3wA1 TRP 138 HB3 0.34 0.01 0.03 -0.04 3.23 3.56 3g3wA1 TRP 138 HD1 0.10 -0.02 -0.03 -0.04 7.22 7.24 3g3wA1 TRP 138 HE1 0.09 0.01 -0.10 -0.04 10.20 10.16 3g3wA1 TRP 138 HE3 0.32 0.06 -0.05 -0.04 7.59 7.88 3g3wA1 TRP 138 HZ2 0.10 0.01 -0.09 -0.04 7.44 7.43 3g3wA1 TRP 138 HZ3 0.15 0.03 -0.10 -0.04 7.13 7.16 3g3wA1 TRP 138 HH2 0.17 0.02 -0.09 -0.04 7.19 7.25 3g3wA1 TYR 139 H 0.31 0.13 -0.30 -0.55 8.29 7.88 3g3wA1 TYR 139 HA -0.61 0.04 0.35 -0.75 4.56 3.58 3g3wA1 TYR 139 HB2 -0.15 0.03 0.09 -0.04 3.06 2.99 3g3wA1 TYR 139 HB3 -0.02 0.16 0.15 -0.04 2.98 3.23 3g3wA1 TYR 139 HD2 -0.19 -0.00 -0.12 -0.04 7.15 6.80 3g3wA1 TYR 139 HE2 -0.08 -0.02 -0.04 -0.04 6.85 6.67 3g3wA1 ASN 140 H 0.12 0.35 -0.17 -0.55 8.53 8.28 3g3wA1 ASN 140 HA -0.06 0.05 0.42 -0.75 4.76 4.41 3g3wA1 ASN 140 HB2 0.07 0.02 0.15 -0.04 2.88 3.07 3g3wA1 ASN 140 HB3 0.03 -0.04 0.05 -0.04 2.79 2.79 3g3wA1 ASN 140 HD21 0.12 -0.04 0.01 -0.04 7.03 7.07 3g3wA1 ASN 140 HD22 0.12 0.20 -0.02 -0.04 7.74 8.00 3g3wA1 GLN 141 H 0.00 0.51 -0.13 -0.55 8.47 8.31 3g3wA1 GLN 141 HA -0.02 0.09 0.68 -0.75 4.36 4.36 3g3wA1 GLN 141 HB2 0.07 0.00 0.04 -0.04 2.15 2.22 3g3wA1 GLN 141 HB3 0.03 -0.04 0.01 -0.04 2.02 1.98 3g3wA1 GLN 141 HG2 0.06 0.15 0.03 -0.04 2.40 2.60 3g3wA1 GLN 141 HG3 0.06 -0.07 -0.04 -0.04 2.39 2.30 3g3wA1 GLN 141 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.93 3g3wA1 GLN 141 HE22 0.01 0.01 0.02 -0.04 7.69 7.69 3g3wA1 THR 142 H -0.15 0.48 -0.13 -0.55 8.28 7.94 3g3wA1 THR 142 HA -0.10 0.20 0.88 -0.75 4.39 4.61 3g3wA1 THR 142 HB -0.04 -0.13 0.13 -0.04 4.32 4.24 3g3wA1 THR 142 HG23 0.05 -0.00 -0.13 -0.04 1.22 1.09 3g3wA1 PRO 143 HA -0.81 0.17 0.41 -0.51 4.44 3.69 3g3wA1 PRO 143 HB2 -0.25 -0.05 0.03 -0.04 2.28 1.97 3g3wA1 PRO 143 HB3 -0.49 0.04 0.08 -0.04 2.02 1.61 3g3wA1 PRO 143 HG2 -0.16 -0.01 0.05 -0.04 2.03 1.87 3g3wA1 PRO 143 HG3 -0.25 0.21 0.01 -0.04 2.03 1.96 3g3wA1 PRO 143 HD2 -0.15 -0.02 0.10 -0.04 3.68 3.57 3g3wA1 PRO 143 HD3 -0.16 0.33 -0.55 -0.04 3.65 3.24 3g3wA1 ASN 144 H -0.17 0.17 -0.02 -0.55 8.53 7.96 3g3wA1 ASN 144 HA -0.12 0.09 0.41 -0.75 4.76 4.38 3g3wA1 ASN 144 HB2 -0.08 -0.02 0.09 -0.04 2.88 2.83 3g3wA1 ASN 144 HB3 -0.08 0.06 0.00 -0.04 2.79 2.74 3g3wA1 ASN 144 HD21 -0.06 0.01 0.02 -0.04 7.03 6.96 3g3wA1 ASN 144 HD22 -0.05 0.02 0.03 -0.04 7.74 7.69 3g3wA1 ARG 145 H -0.10 0.10 -0.21 -0.55 8.46 7.69 3g3wA1 ARG 145 HA -0.01 0.10 0.45 -0.75 4.34 4.13 3g3wA1 ARG 145 HB2 0.05 0.06 0.07 -0.04 1.90 2.03 3g3wA1 ARG 145 HB3 0.01 0.04 0.09 -0.04 1.80 1.89 3g3wA1 ARG 145 HG2 0.26 0.01 -0.29 -0.04 1.67 1.61 3g3wA1 ARG 145 HG3 0.19 -0.05 -0.07 -0.04 1.67 1.70 3g3wA1 ARG 145 HD2 0.14 0.08 -0.02 -0.04 3.22 3.38 3g3wA1 ARG 145 HD3 0.20 -0.00 -0.04 -0.04 3.22 3.34 3g3wA1 ALA 146 H -0.32 0.62 -0.03 -0.55 8.40 8.12 3g3wA1 ALA 146 HA -0.37 -0.03 0.39 -0.75 4.34 3.59 3g3wA1 ALA 146 HB3 -1.14 0.03 0.01 -0.04 1.41 0.28 3g3wA1 LYS 147 H -0.19 0.69 -0.17 -0.55 8.42 8.19 3g3wA1 LYS 147 HA 0.08 -0.04 0.38 -0.75 4.32 3.98 3g3wA1 LYS 147 HB2 -0.08 0.15 0.18 -0.04 1.87 2.08 3g3wA1 LYS 147 HB3 -0.01 -0.06 -0.03 -0.04 1.79 1.64 3g3wA1 LYS 147 HG2 0.12 -0.08 0.03 -0.04 1.46 1.48 3g3wA1 LYS 147 HG3 -0.06 0.11 0.09 -0.04 1.46 1.56 3g3wA1 LYS 147 HD2 -0.09 -0.03 -0.12 -0.04 1.69 1.41 3g3wA1 LYS 147 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.55 3g3wA1 LYS 147 HE2 0.05 -0.03 -0.03 -0.04 2.99 2.94 3g3wA1 LYS 147 HE3 -0.14 0.03 -0.06 -0.04 2.99 2.77 3g3wA1 ARG 148 H -0.06 0.40 -0.27 -0.55 8.46 7.98 3g3wA1 ARG 148 HA -0.11 -0.01 0.40 -0.75 4.34 3.87 3g3wA1 ARG 148 HB2 -0.08 0.11 0.18 -0.04 1.90 2.07 3g3wA1 ARG 148 HB3 -0.53 -0.09 -0.07 -0.04 1.80 1.08 3g3wA1 ARG 148 HG2 -0.31 -0.01 0.04 -0.04 1.67 1.35 3g3wA1 ARG 148 HG3 -0.18 0.13 0.07 -0.04 1.67 1.65 3g3wA1 ARG 148 HD2 -1.13 -0.05 -0.10 -0.04 3.22 1.91 3g3wA1 ARG 148 HD3 -0.31 0.03 -0.00 -0.04 3.22 2.90 3g3wA1 VAL 149 H 0.15 0.48 -0.11 -0.55 8.24 8.22 3g3wA1 VAL 149 HA 0.15 -0.01 0.42 -0.75 4.13 3.93 3g3wA1 VAL 149 HB 0.55 0.07 0.09 -0.04 2.12 2.79 3g3wA1 VAL 149 HG13 0.24 -0.04 -0.12 -0.04 0.97 1.01 3g3wA1 VAL 149 HG23 0.30 0.01 -0.05 -0.04 0.95 1.16 3g3wA1 ILE 150 H 0.22 0.76 -0.12 -0.55 8.25 8.56 3g3wA1 ILE 150 HA 0.45 -0.03 0.28 -0.75 4.18 4.12 3g3wA1 ILE 150 HB 0.15 0.13 0.10 -0.04 1.89 2.23 3g3wA1 ILE 150 HG12 0.43 -0.09 -0.07 -0.04 1.49 1.73 3g3wA1 ILE 150 HG13 0.31 0.17 -0.02 -0.04 1.21 1.63 3g3wA1 ILE 150 HG23 0.14 -0.02 0.07 -0.04 0.93 1.07 3g3wA1 ILE 150 HD13 0.13 0.01 -0.20 -0.04 0.88 0.78 3g3wA1 THR 152 HA -0.16 -0.10 0.37 -0.75 4.39 3.75 3g3wA1 THR 152 HB -0.24 0.17 0.07 -0.04 4.32 4.28 3g3wA1 THR 152 HG23 -0.49 -0.02 -0.17 -0.04 1.22 0.50 3g3wA1 PHE 153 H -0.01 0.59 -0.81 -0.55 8.34 7.56 3g3wA1 PHE 153 HA -0.21 -0.05 0.47 -0.75 4.62 4.07 3g3wA1 PHE 153 HB2 0.07 0.17 0.12 -0.04 3.15 3.47 3g3wA1 PHE 153 HB3 0.10 -0.08 -0.05 -0.04 3.06 2.99 3g3wA1 PHE 153 HD2 0.05 -0.00 -0.09 -0.04 7.28 7.19 3g3wA1 PHE 153 HE2 -0.00 0.00 -0.14 -0.04 7.38 7.20 3g3wA1 PHE 153 HZ -0.03 -0.07 -0.28 -0.04 7.32 6.91 3g3wA1 ARG 154 H 0.08 0.54 0.28 -0.55 8.46 8.80 3g3wA1 ARG 154 HA 0.14 0.01 0.39 -0.75 4.34 4.12 3g3wA1 ARG 154 HB2 0.11 0.10 0.06 -0.04 1.90 2.13 3g3wA1 ARG 154 HB3 0.04 -0.01 -0.04 -0.04 1.80 1.75 3g3wA1 ARG 154 HG2 0.08 -0.01 -0.16 -0.04 1.67 1.53 3g3wA1 ARG 154 HG3 0.14 -0.07 -0.17 -0.04 1.67 1.53 3g3wA1 ARG 154 HD2 0.05 0.03 -0.09 -0.04 3.22 3.17 3g3wA1 ARG 154 HD3 0.06 -0.04 -0.08 -0.04 3.22 3.12 3g3wA1 THR 155 H -0.12 0.13 -0.15 -0.55 8.28 7.59 3g3wA1 THR 155 HA -0.12 0.21 0.64 -0.75 4.39 4.36 3g3wA1 THR 155 HB -0.07 -0.00 0.04 -0.04 4.32 4.24 3g3wA1 THR 155 HG23 -0.02 0.01 -0.10 -0.04 1.22 1.07 3g3wA1 GLY 156 H -0.33 0.52 -0.04 -0.55 8.43 8.04 3g3wA1 GLY 156 HA2 -0.43 0.02 0.31 -0.51 4.01 3.40 3g3wA1 GLY 156 HA3 -0.36 0.07 0.54 -0.51 4.01 3.74 3g3wA1 THR 157 H -0.23 0.05 -0.19 -0.55 8.28 7.36 3g3wA1 THR 157 HA -0.26 0.24 0.88 -0.75 4.39 4.49 3g3wA1 THR 157 HB -0.02 -0.06 0.12 -0.04 4.32 4.32 3g3wA1 THR 157 HG23 -0.08 0.08 -0.20 -0.04 1.22 0.98 3g3wA1 TRP 158 H 0.12 0.20 0.09 -0.55 7.97 7.83 3g3wA1 TRP 158 HA 0.05 0.24 0.67 -0.75 4.62 4.82 3g3wA1 TRP 158 HB2 0.00 0.02 0.04 -0.04 3.23 3.26 3g3wA1 TRP 158 HB3 0.03 0.01 0.11 -0.04 3.23 3.34 3g3wA1 TRP 158 HD1 -0.03 0.01 -0.00 -0.04 7.22 7.15 3g3wA1 TRP 158 HE1 -0.05 0.03 -0.06 -0.04 10.20 10.08 3g3wA1 TRP 158 HE3 -0.16 0.01 -0.05 -0.04 7.59 7.35 3g3wA1 TRP 158 HZ2 -0.09 0.00 -0.14 -0.04 7.44 7.17 3g3wA1 TRP 158 HZ3 -0.39 0.02 -0.15 -0.04 7.13 6.57 3g3wA1 TRP 158 HH2 -0.16 -0.09 -0.21 -0.04 7.19 6.69 3g3wA1 ASP 159 H 0.08 0.11 -0.42 -0.55 8.40 7.63 3g3wA1 ASP 159 HA 0.12 0.05 0.22 -0.75 4.63 4.26 3g3wA1 ASP 159 HB2 0.03 0.03 0.00 -0.04 2.71 2.73 3g3wA1 ASP 159 HB3 0.04 0.07 0.01 -0.04 2.70 2.77 3g3wA1 ALA 160 H 0.10 0.14 -0.26 -0.55 8.40 7.84 3g3wA1 ALA 160 HA -0.05 0.08 0.45 -0.75 4.34 4.07 3g3wA1 ALA 160 HB3 -0.10 0.02 0.09 -0.04 1.41 1.37 3g3wA1 TYR 161 H 0.27 0.34 -0.48 -0.55 8.29 7.87 3g3wA1 TYR 161 HA 0.05 0.21 0.78 -0.75 4.56 4.84 3g3wA1 TYR 161 HB2 0.22 0.06 0.03 -0.04 3.06 3.33 3g3wA1 TYR 161 HB3 0.05 -0.06 0.07 -0.04 2.98 2.99 3g3wA1 TYR 161 HD2 0.14 -0.03 -0.06 -0.04 7.15 7.16 3g3wA1 TYR 161 HE2 0.07 0.08 -0.12 -0.04 6.85 6.84 3g3wA1 LYS 162 H 0.11 0.21 -0.22 -0.55 8.42 7.97 3g3wA1 LYS 162 HA 0.06 0.22 0.71 -0.75 4.32 4.55 3g3wA1 LYS 162 HB2 0.07 0.02 0.05 -0.04 1.87 1.96 3g3wA1 LYS 162 HB3 0.04 -0.01 0.03 -0.04 1.79 1.81 3g3wA1 LYS 162 HG2 0.05 0.04 -0.13 -0.04 1.46 1.38 3g3wA1 LYS 162 HG3 0.16 0.13 -0.19 -0.04 1.46 1.53 3g3wA1 LYS 162 HD2 0.09 -0.03 -0.09 -0.04 1.69 1.62 3g3wA1 LYS 162 HD3 0.05 0.01 -0.04 -0.04 1.68 1.66 3g3wA1 LYS 162 HE2 0.27 -0.10 -0.15 -0.04 2.99 2.96 3g3wA1 LYS 162 HE3 0.14 -0.03 -0.06 -0.04 2.99 3.00