============================================================================= 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. TYR 5 0.840 -16.407 -13.420 -14.140 -99.200 -91.000 TYR 7 0.840 -7.358 -10.147 -12.772 -99.200 -91.000 HIS 9 0.900 -14.495 -4.544 -11.010 -99.200 -91.000 PHE 10 1.000 -4.387 -5.319 -8.925 -99.200 -91.000 HIS 14 0.900 -2.506 -0.409 -7.914 -99.200 -91.000 TYR 15 0.840 -1.892 -3.450 -17.646 -99.200 -91.000 TYR 26 0.840 1.986 8.871 -17.280 -99.200 -91.000 PHE 28 1.000 -2.783 17.953 -12.035 -99.200 -91.000 PHE 46 1.000 -0.610 5.791 -13.210 -99.200 -91.000 HIS 48 0.900 3.507 2.102 -16.907 -99.200 -91.000 TYR 66 0.840 7.866 -10.950 0.259 -99.200 -91.000 PHE 77 1.000 4.793 -7.099 -13.839 -99.200 -91.000 HIS 84 0.900 -0.056 15.936 -3.441 -99.200 -91.000 TYR 95 0.840 -0.775 13.222 -8.238 -99.200 -91.000 HIS 115 0.900 -3.142 -5.561 -1.131 -99.200 -91.000 PHE 116 1.000 1.483 -2.611 -6.650 -99.200 -91.000 PHE 120 1.000 9.886 -6.125 -2.730 -99.200 -91.000 HIS 125 0.900 22.784 -2.589 -8.565 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gioA2 ALA 1 HA 0.01 -0.01 0.12 -0.75 4.34 3.70 1gioA2 ALA 1 HB3 0.01 -0.01 -0.01 -0.04 1.41 1.36 1gioA2 GLN 2 H 0.03 0.25 0.07 -0.55 8.47 8.27 1gioA2 GLN 2 HA -0.02 0.06 0.65 -0.75 4.36 4.29 1gioA2 GLN 2 HB2 -0.00 -0.07 -0.03 -0.04 2.15 2.01 1gioA2 GLN 2 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 1gioA2 GLN 2 HG2 0.04 0.07 0.12 -0.04 2.40 2.59 1gioA2 GLN 2 HG3 0.10 -0.02 0.11 -0.04 2.39 2.53 1gioA2 GLN 2 HE21 0.15 -0.02 -0.00 -0.04 6.97 7.05 1gioA2 GLN 2 HE22 0.08 0.00 -0.01 -0.04 7.69 7.73 1gioA2 ASP 3 H -0.10 0.26 0.00 -0.55 8.40 8.02 1gioA2 ASP 3 HA -0.64 0.07 0.65 -0.75 4.63 3.95 1gioA2 ASP 3 HB2 -0.06 0.09 0.11 -0.04 2.71 2.81 1gioA2 ASP 3 HB3 -0.08 -0.12 0.09 -0.04 2.70 2.54 1gioA2 ASP 4 H -1.05 0.25 -0.07 -0.55 8.40 6.98 1gioA2 ASP 4 HA -0.11 0.19 0.83 -0.75 4.63 4.79 1gioA2 ASP 4 HB2 -0.06 0.05 0.14 -0.04 2.71 2.79 1gioA2 ASP 4 HB3 -0.07 0.04 -0.11 -0.04 2.70 2.51 1gioA2 TYR 5 H -0.55 -0.06 -0.02 -0.55 8.29 7.11 1gioA2 TYR 5 HA 0.06 0.28 0.90 -0.75 4.56 5.04 1gioA2 TYR 5 HB2 0.07 0.06 -0.13 -0.04 3.06 3.02 1gioA2 TYR 5 HB3 0.06 0.09 0.05 -0.04 2.98 3.14 1gioA2 TYR 5 HD2 0.04 0.06 -0.06 -0.04 7.15 7.15 1gioA2 TYR 5 HE2 0.03 0.08 -0.01 -0.04 6.85 6.90 1gioA2 ARG 6 H 0.15 -0.05 0.09 -0.55 8.46 8.09 1gioA2 ARG 6 HA 0.11 0.17 0.34 -0.75 4.34 4.20 1gioA2 ARG 6 HB2 0.10 0.09 -0.01 -0.04 1.90 2.04 1gioA2 ARG 6 HB3 0.21 0.04 0.09 -0.04 1.80 2.09 1gioA2 ARG 6 HG2 0.09 -0.20 0.03 -0.04 1.67 1.55 1gioA2 ARG 6 HG3 0.19 0.07 -0.00 -0.04 1.67 1.89 1gioA2 ARG 6 HD2 0.16 -0.00 0.02 -0.04 3.22 3.35 1gioA2 ARG 6 HD3 0.04 0.07 0.00 -0.04 3.22 3.29 1gioA2 TYR 7 H 0.30 0.14 -0.06 -0.55 8.29 8.13 1gioA2 TYR 7 HA 0.16 0.18 0.83 -0.75 4.56 4.98 1gioA2 TYR 7 HB2 0.12 0.16 0.22 -0.04 3.06 3.52 1gioA2 TYR 7 HB3 0.03 0.00 -0.02 -0.04 2.98 2.95 1gioA2 TYR 7 HD2 0.15 -0.01 0.06 -0.04 7.15 7.31 1gioA2 TYR 7 HE2 0.04 0.04 0.01 -0.04 6.85 6.89 1gioA2 ILE 8 H 0.12 0.28 -0.58 -0.55 8.25 7.52 1gioA2 ILE 8 HA -0.23 0.13 0.60 -0.75 4.18 3.92 1gioA2 ILE 8 HB 0.01 0.14 -0.05 -0.04 1.89 1.94 1gioA2 ILE 8 HG12 -0.04 -0.23 -0.51 -0.04 1.49 0.68 1gioA2 ILE 8 HG13 -0.03 0.18 -0.11 -0.04 1.21 1.20 1gioA2 ILE 8 HG23 -0.08 0.02 -0.03 -0.04 0.93 0.80 1gioA2 ILE 8 HD13 -0.28 -0.01 -0.17 -0.04 0.88 0.37 1gioA2 HIS 9 H 0.42 0.16 -0.20 -0.55 8.41 8.24 1gioA2 HIS 9 HA 0.04 0.13 0.50 -0.75 4.63 4.54 1gioA2 HIS 9 HB2 0.12 0.05 0.18 -0.04 3.26 3.57 1gioA2 HIS 9 HB3 0.10 0.04 0.04 -0.04 3.20 3.33 1gioA2 HIS 9 HD2 0.05 0.01 0.04 -0.04 6.97 7.03 1gioA2 HIS 9 HE1 0.06 0.01 0.04 -0.04 7.75 7.82 1gioA2 PHE 10 H 0.35 0.04 -0.25 -0.55 8.34 7.92 1gioA2 PHE 10 HA 0.15 0.09 0.52 -0.75 4.62 4.63 1gioA2 PHE 10 HB2 0.19 0.01 0.18 -0.04 3.15 3.49 1gioA2 PHE 10 HB3 0.24 0.18 0.11 -0.04 3.06 3.54 1gioA2 PHE 10 HD2 0.20 0.03 -0.03 -0.04 7.28 7.44 1gioA2 PHE 10 HE2 -0.13 -0.03 -0.17 -0.04 7.38 7.00 1gioA2 PHE 10 HZ 0.05 -0.01 -0.25 -0.04 7.32 7.07 1gioA2 LEU 11 H 0.04 0.28 -0.32 -0.55 8.37 7.82 1gioA2 LEU 11 HA -0.12 -0.03 0.51 -0.75 4.35 3.95 1gioA2 LEU 11 HB2 -0.10 0.05 0.08 -0.04 1.64 1.63 1gioA2 LEU 11 HB3 0.06 -0.03 0.08 -0.04 1.64 1.71 1gioA2 LEU 11 HG -0.14 0.17 0.05 -0.04 1.64 1.68 1gioA2 LEU 11 HD13 -0.31 -0.04 -0.04 -0.04 0.93 0.51 1gioA2 LEU 11 HD23 -0.11 -0.02 -0.05 -0.04 0.89 0.67 1gioA2 THR 12 H -0.01 0.14 -0.47 -0.55 8.28 7.38 1gioA2 THR 12 HA -0.08 0.11 0.77 -0.75 4.39 4.44 1gioA2 THR 12 HB -0.04 0.04 0.15 -0.04 4.32 4.43 1gioA2 THR 12 HG23 -0.08 -0.01 -0.06 -0.04 1.22 1.03 1gioA2 GLN 13 H -0.00 0.28 -0.08 -0.55 8.47 8.11 1gioA2 GLN 13 HA -0.08 0.07 0.34 -0.75 4.36 3.94 1gioA2 GLN 13 HB2 0.14 -0.04 0.21 -0.04 2.15 2.42 1gioA2 GLN 13 HB3 0.04 -0.02 -0.02 -0.04 2.02 1.97 1gioA2 GLN 13 HG2 0.08 0.11 0.12 -0.04 2.40 2.66 1gioA2 GLN 13 HG3 0.15 -0.08 0.04 -0.04 2.39 2.46 1gioA2 GLN 13 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.86 1gioA2 GLN 13 HE22 -0.00 0.05 -0.04 -0.04 7.69 7.67 1gioA2 HIS 14 H -0.14 0.41 0.09 -0.55 8.41 8.23 1gioA2 HIS 14 HA -0.18 0.19 0.56 -0.75 4.63 4.44 1gioA2 HIS 14 HB2 -0.92 0.10 0.13 -0.04 3.26 2.53 1gioA2 HIS 14 HB3 -0.57 -0.09 -0.10 -0.04 3.20 2.40 1gioA2 HIS 14 HD2 0.06 -0.02 -0.01 -0.04 6.97 6.95 1gioA2 HIS 14 HE1 -0.12 -0.16 0.02 -0.04 7.75 7.45 1gioA2 TYR 15 H -0.16 0.08 -0.02 -0.55 8.29 7.64 1gioA2 TYR 15 HA -0.21 0.11 0.59 -0.75 4.56 4.30 1gioA2 TYR 15 HB2 -0.21 -0.08 0.01 -0.04 3.06 2.73 1gioA2 TYR 15 HB3 -0.18 0.04 0.16 -0.04 2.98 2.95 1gioA2 TYR 15 HD2 -0.09 0.11 -0.09 -0.04 7.15 7.05 1gioA2 TYR 15 HE2 0.02 -0.05 -0.07 -0.04 6.85 6.71 1gioA2 ASP 16 H -0.55 0.53 0.28 -0.55 8.40 8.12 1gioA2 ASP 16 HA -0.51 0.04 0.62 -0.75 4.63 4.03 1gioA2 ASP 16 HB2 -0.28 -0.05 -0.03 -0.04 2.71 2.31 1gioA2 ASP 16 HB3 -0.27 -0.03 -0.15 -0.04 2.70 2.20 1gioA2 ALA 17 H -0.41 0.13 0.11 -0.55 8.40 7.69 1gioA2 ALA 17 HA -0.19 0.08 0.60 -0.75 4.34 4.08 1gioA2 ALA 17 HB3 -0.08 -0.02 0.12 -0.04 1.41 1.39 1gioA2 LYS 18 H -0.11 0.09 0.12 -0.55 8.42 7.96 1gioA2 LYS 18 HA -0.13 0.13 0.67 -0.75 4.32 4.24 1gioA2 LYS 18 HB2 -0.08 0.04 -0.12 -0.04 1.87 1.67 1gioA2 LYS 18 HB3 -0.06 -0.03 0.02 -0.04 1.79 1.67 1gioA2 LYS 18 HG2 -0.07 -0.09 0.13 -0.04 1.46 1.39 1gioA2 LYS 18 HG3 -0.06 0.09 0.12 -0.04 1.46 1.56 1gioA2 LYS 18 HD2 -0.04 0.01 0.02 -0.04 1.69 1.64 1gioA2 LYS 18 HD3 -0.04 0.03 -0.02 -0.04 1.68 1.61 1gioA2 LYS 18 HE2 -0.03 0.00 -0.00 -0.04 2.99 2.92 1gioA2 LYS 18 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1gioA2 PRO 19 HA 0.02 0.22 0.69 -0.51 4.44 4.87 1gioA2 PRO 19 HB2 -0.74 -0.13 -0.03 -0.04 2.28 1.34 1gioA2 PRO 19 HB3 -0.36 0.12 -0.04 -0.04 2.02 1.70 1gioA2 PRO 19 HG2 -0.38 -0.15 0.09 -0.04 2.03 1.55 1gioA2 PRO 19 HG3 -0.86 0.11 -0.01 -0.04 2.03 1.23 1gioA2 PRO 19 HD2 -0.30 0.04 0.22 -0.04 3.68 3.60 1gioA2 PRO 19 HD3 -0.71 0.39 0.01 -0.04 3.65 3.30 1gioA2 LYS 20 H -0.34 0.08 -0.02 -0.55 8.42 7.58 1gioA2 LYS 20 HA -0.16 -0.05 0.33 -0.75 4.32 3.70 1gioA2 LYS 20 HB2 -0.08 -0.02 -0.21 -0.04 1.87 1.51 1gioA2 LYS 20 HB3 -0.04 0.14 0.25 -0.04 1.79 2.09 1gioA2 LYS 20 HG2 -0.06 -0.03 0.00 -0.04 1.46 1.32 1gioA2 LYS 20 HG3 -0.04 0.02 -0.03 -0.04 1.46 1.36 1gioA2 LYS 20 HD2 -0.02 0.02 -0.10 -0.04 1.69 1.56 1gioA2 LYS 20 HD3 -0.04 -0.02 -0.24 -0.04 1.68 1.34 1gioA2 LYS 20 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 1gioA2 LYS 20 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1gioA2 GLY 21 H -0.15 0.23 -0.06 -0.55 8.43 7.90 1gioA2 GLY 21 HA2 -0.03 0.07 0.37 -0.51 4.01 3.91 1gioA2 GLY 21 HA3 -0.02 0.12 0.75 -0.51 4.01 4.36 1gioA2 ARG 22 H -0.54 0.24 -0.16 -0.55 8.46 7.44 1gioA2 ARG 22 HA -0.19 0.08 0.21 -0.75 4.34 3.68 1gioA2 ARG 22 HB2 -0.07 0.18 0.17 -0.04 1.90 2.13 1gioA2 ARG 22 HB3 -0.04 0.04 0.16 -0.04 1.80 1.92 1gioA2 ARG 22 HG2 -0.28 0.05 -0.07 -0.04 1.67 1.33 1gioA2 ARG 22 HG3 -0.27 -0.24 -0.35 -0.04 1.67 0.77 1gioA2 ARG 22 HD2 -0.08 0.04 -0.05 -0.04 3.22 3.10 1gioA2 ARG 22 HD3 -0.05 0.06 -0.04 -0.04 3.22 3.14 1gioA2 ASN 23 H 0.13 -0.13 -0.31 -0.55 8.53 7.67 1gioA2 ASN 23 HA 0.08 0.36 0.74 -0.75 4.76 5.18 1gioA2 ASN 23 HB2 0.10 -0.15 0.08 -0.04 2.88 2.87 1gioA2 ASN 23 HB3 0.07 -0.05 0.23 -0.04 2.79 3.00 1gioA2 ASN 23 HD21 0.04 0.06 -0.02 -0.04 7.03 7.07 1gioA2 ASN 23 HD22 0.02 0.06 -0.05 -0.04 7.74 7.73 1gioA2 ASP 24 H 0.09 0.18 0.22 -0.55 8.40 8.34 1gioA2 ASP 24 HA 0.13 0.38 0.72 -0.75 4.63 5.10 1gioA2 ASP 24 HB2 0.08 -0.07 0.16 -0.04 2.71 2.83 1gioA2 ASP 24 HB3 0.08 0.02 0.07 -0.04 2.70 2.82 1gioA2 GLU 25 H 0.13 0.07 0.09 -0.55 8.60 8.33 1gioA2 GLU 25 HA 0.22 0.16 0.45 -0.75 4.29 4.37 1gioA2 GLU 25 HB2 0.11 0.02 0.10 -0.04 2.09 2.28 1gioA2 GLU 25 HB3 0.10 0.02 -0.00 -0.04 1.99 2.07 1gioA2 GLU 25 HG2 0.08 0.02 0.06 -0.04 2.34 2.46 1gioA2 GLU 25 HG3 0.16 0.03 0.05 -0.04 2.34 2.54 1gioA2 TYR 26 H 0.22 -0.04 -0.49 -0.55 8.29 7.43 1gioA2 TYR 26 HA 0.04 0.21 0.52 -0.75 4.56 4.57 1gioA2 TYR 26 HB2 0.04 -0.24 0.06 -0.04 3.06 2.88 1gioA2 TYR 26 HB3 0.06 0.23 -0.04 -0.04 2.98 3.19 1gioA2 TYR 26 HD2 0.06 0.13 -0.11 -0.04 7.15 7.19 1gioA2 TYR 26 HE2 0.20 0.17 -0.09 -0.04 6.85 7.09 1gioA2 CYS 27 H 0.10 0.28 -0.22 -0.55 8.50 8.11 1gioA2 CYS 27 HA -0.47 0.13 0.27 -0.75 4.58 3.76 1gioA2 CYS 27 HB2 -0.06 0.03 -0.01 -0.04 2.97 2.89 1gioA2 CYS 27 HB3 -0.11 0.05 -0.10 -0.04 2.97 2.76 1gioA2 PHE 28 H 0.15 0.30 -0.22 -0.55 8.34 8.01 1gioA2 PHE 28 HA -0.16 0.16 0.60 -0.75 4.62 4.47 1gioA2 PHE 28 HB2 0.17 -0.00 0.19 -0.04 3.15 3.46 1gioA2 PHE 28 HB3 0.04 -0.05 0.10 -0.04 3.06 3.12 1gioA2 PHE 28 HD2 0.10 -0.02 0.03 -0.04 7.28 7.35 1gioA2 PHE 28 HE2 0.05 -0.01 -0.01 -0.04 7.38 7.38 1gioA2 PHE 28 HZ 0.03 -0.07 0.04 -0.04 7.32 7.28 1gioA2 ASN 29 H -0.04 0.35 -0.33 -0.55 8.53 7.97 1gioA2 ASN 29 HA -0.28 0.05 0.55 -0.75 4.76 4.33 1gioA2 ASN 29 HB2 -0.06 0.04 0.18 -0.04 2.88 3.00 1gioA2 ASN 29 HB3 -0.07 0.12 0.15 -0.04 2.79 2.95 1gioA2 ASN 29 HD21 -0.15 -0.02 0.08 -0.04 7.03 6.90 1gioA2 ASN 29 HD22 -0.09 0.00 0.04 -0.04 7.74 7.65 1gioA2 MET 30 H -0.21 0.34 -0.25 -0.55 8.47 7.80 1gioA2 MET 30 HA -0.15 0.07 0.59 -0.75 4.52 4.29 1gioA2 MET 30 HB2 -0.25 0.02 0.07 -0.04 2.15 1.95 1gioA2 MET 30 HB3 -0.09 0.05 -0.02 -0.04 2.03 1.93 1gioA2 MET 30 HG2 -0.28 0.01 -0.02 -0.04 2.63 2.30 1gioA2 MET 30 HG3 -0.19 -0.00 0.03 -0.04 2.56 2.36 1gioA2 MET 30 HE3 0.05 0.02 0.02 -0.04 2.10 2.15 1gioA2 MET 31 H -0.18 0.22 -0.48 -0.55 8.47 7.48 1gioA2 MET 31 HA -0.11 0.12 0.58 -0.75 4.52 4.37 1gioA2 MET 31 HB2 -0.29 0.15 0.18 -0.04 2.15 2.14 1gioA2 MET 31 HB3 -0.03 -0.04 -0.15 -0.04 2.03 1.77 1gioA2 MET 31 HG2 -0.23 -0.01 -0.12 -0.04 2.63 2.24 1gioA2 MET 31 HG3 -0.11 -0.09 -0.25 -0.04 2.56 2.08 1gioA2 MET 31 HE3 -0.07 0.03 -0.13 -0.04 2.10 1.89 1gioA2 LYS 32 H -0.21 0.33 -0.27 -0.55 8.42 7.72 1gioA2 LYS 32 HA -0.11 0.04 0.61 -0.75 4.32 4.10 1gioA2 LYS 32 HB2 -0.25 0.12 0.17 -0.04 1.87 1.87 1gioA2 LYS 32 HB3 -0.16 -0.02 -0.03 -0.04 1.79 1.53 1gioA2 LYS 32 HG2 -0.23 -0.04 0.06 -0.04 1.46 1.22 1gioA2 LYS 32 HG3 -0.64 0.14 0.08 -0.04 1.46 1.00 1gioA2 LYS 32 HD2 -0.44 -0.01 0.01 -0.04 1.69 1.20 1gioA2 LYS 32 HD3 -0.22 -0.01 0.01 -0.04 1.68 1.43 1gioA2 LYS 32 HE2 -0.75 -0.02 -0.01 -0.04 2.99 2.16 1gioA2 LYS 32 HE3 -0.21 -0.02 -0.01 -0.04 2.99 2.70 1gioA2 ASN 33 H -0.13 0.34 -0.18 -0.55 8.53 8.02 1gioA2 ASN 33 HA -0.08 0.08 0.40 -0.75 4.76 4.40 1gioA2 ASN 33 HB2 -0.11 0.05 0.16 -0.04 2.88 2.94 1gioA2 ASN 33 HB3 -0.09 -0.00 -0.01 -0.04 2.79 2.65 1gioA2 ASN 33 HD21 -0.12 0.10 0.07 -0.04 7.03 7.04 1gioA2 ASN 33 HD22 -0.09 -0.08 0.01 -0.04 7.74 7.54 1gioA2 ARG 34 H -0.09 0.26 -0.32 -0.55 8.46 7.75 1gioA2 ARG 34 HA -0.08 0.12 0.67 -0.75 4.34 4.30 1gioA2 ARG 34 HB2 -0.07 0.01 0.01 -0.04 1.90 1.80 1gioA2 ARG 34 HB3 -0.07 -0.01 -0.02 -0.04 1.80 1.65 1gioA2 ARG 34 HG2 -0.14 -0.02 0.04 -0.04 1.67 1.51 1gioA2 ARG 34 HG3 -0.15 0.05 0.01 -0.04 1.67 1.53 1gioA2 ARG 34 HD2 -0.12 0.02 0.01 -0.04 3.22 3.09 1gioA2 ARG 34 HD3 -0.11 -0.05 -0.03 -0.04 3.22 2.99 1gioA2 ARG 35 H -0.06 0.02 -0.71 -0.55 8.46 7.15 1gioA2 ARG 35 HA -0.04 0.07 0.35 -0.75 4.34 3.97 1gioA2 ARG 35 HB2 -0.02 -0.11 0.13 -0.04 1.90 1.86 1gioA2 ARG 35 HB3 -0.03 0.09 0.05 -0.04 1.80 1.87 1gioA2 ARG 35 HG2 -0.03 0.06 -0.40 -0.04 1.67 1.25 1gioA2 ARG 35 HG3 -0.02 0.06 0.13 -0.04 1.67 1.79 1gioA2 ARG 35 HD2 -0.01 -0.07 0.03 -0.04 3.22 3.13 1gioA2 ARG 35 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1gioA2 LEU 36 H -0.03 0.44 -0.02 -0.55 8.37 8.21 1gioA2 LEU 36 HA 0.00 0.18 0.69 -0.75 4.35 4.47 1gioA2 LEU 36 HB2 -0.02 0.06 -0.24 -0.04 1.64 1.40 1gioA2 LEU 36 HB3 -0.02 -0.02 0.02 -0.04 1.64 1.58 1gioA2 LEU 36 HG 0.01 -0.01 0.07 -0.04 1.64 1.67 1gioA2 LEU 36 HD13 0.02 0.00 -0.01 -0.04 0.93 0.89 1gioA2 LEU 36 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.81 1gioA2 THR 37 H 0.01 0.08 -0.27 -0.55 8.28 7.55 1gioA2 THR 37 HA 0.08 0.10 0.68 -0.75 4.39 4.50 1gioA2 THR 37 HB 0.07 0.26 -0.08 -0.04 4.32 4.53 1gioA2 THR 37 HG23 0.14 0.02 -0.09 -0.04 1.22 1.25 1gioA2 ARG 38 H 0.03 0.11 -0.07 -0.55 8.46 7.97 1gioA2 ARG 38 HA 0.02 0.05 0.30 -0.75 4.34 3.95 1gioA2 ARG 38 HB2 0.02 0.00 -0.01 -0.04 1.90 1.87 1gioA2 ARG 38 HB3 0.02 0.01 -0.00 -0.04 1.80 1.78 1gioA2 ARG 38 HG2 0.02 -0.09 -0.54 -0.04 1.67 1.02 1gioA2 ARG 38 HG3 0.03 0.10 -0.15 -0.04 1.67 1.61 1gioA2 ARG 38 HD2 0.02 -0.04 -0.04 -0.04 3.22 3.13 1gioA2 ARG 38 HD3 0.02 0.02 -0.05 -0.04 3.22 3.17 1gioA2 PRO 39 HA 0.02 -0.00 0.33 -0.51 4.44 4.27 1gioA2 PRO 39 HB2 0.00 0.18 0.01 -0.04 2.28 2.43 1gioA2 PRO 39 HB3 0.01 -0.02 0.07 -0.04 2.02 2.04 1gioA2 PRO 39 HG2 0.00 0.03 0.05 -0.04 2.03 2.07 1gioA2 PRO 39 HG3 0.01 0.01 0.04 -0.04 2.03 2.05 1gioA2 PRO 39 HD2 0.02 0.16 0.49 -0.04 3.68 4.30 1gioA2 PRO 39 HD3 0.02 0.06 -0.12 -0.04 3.65 3.57 1gioA2 CYS 40 H -0.01 0.27 -0.49 -0.55 8.50 7.72 1gioA2 CYS 40 HA -0.00 -0.02 0.25 -0.75 4.58 4.05 1gioA2 CYS 40 HB2 -0.20 -0.19 -0.07 -0.04 2.97 2.47 1gioA2 CYS 40 HB3 -0.65 0.08 -0.11 -0.04 2.97 2.25 1gioA2 LYS 41 H 0.06 0.26 -0.07 -0.55 8.42 8.12 1gioA2 LYS 41 HA 0.05 -0.04 0.33 -0.75 4.32 3.91 1gioA2 LYS 41 HB2 0.07 0.39 0.15 -0.04 1.87 2.44 1gioA2 LYS 41 HB3 0.15 -0.04 -0.07 -0.04 1.79 1.79 1gioA2 LYS 41 HG2 0.09 -0.07 -0.23 -0.04 1.46 1.21 1gioA2 LYS 41 HG3 0.07 -0.07 0.04 -0.04 1.46 1.45 1gioA2 LYS 41 HD2 0.04 0.13 0.01 -0.04 1.69 1.83 1gioA2 LYS 41 HD3 0.04 -0.03 -0.12 -0.04 1.68 1.53 1gioA2 LYS 41 HE2 0.04 -0.04 0.01 -0.04 2.99 2.97 1gioA2 LYS 41 HE3 0.07 0.14 0.06 -0.04 2.99 3.22 1gioA2 ASP 42 H 0.08 0.08 0.13 -0.55 8.40 8.14 1gioA2 ASP 42 HA 0.13 0.13 0.63 -0.75 4.63 4.78 1gioA2 ASP 42 HB2 0.07 -0.08 0.27 -0.04 2.71 2.93 1gioA2 ASP 42 HB3 0.07 0.01 0.12 -0.04 2.70 2.86 1gioA2 ARG 43 H 0.09 0.08 0.18 -0.55 8.46 8.25 1gioA2 ARG 43 HA 0.09 0.28 0.76 -0.75 4.34 4.71 1gioA2 ARG 43 HB2 0.09 -0.03 -0.06 -0.04 1.90 1.86 1gioA2 ARG 43 HB3 0.07 0.07 0.05 -0.04 1.80 1.95 1gioA2 ARG 43 HG2 0.07 0.04 0.01 -0.04 1.67 1.75 1gioA2 ARG 43 HG3 0.06 -0.05 0.00 -0.04 1.67 1.65 1gioA2 ARG 43 HD2 0.08 -0.07 0.16 -0.04 3.22 3.35 1gioA2 ARG 43 HD3 0.08 0.01 0.05 -0.04 3.22 3.32 1gioA2 ASN 44 H 0.01 0.71 0.24 -0.55 8.53 8.94 1gioA2 ASN 44 HA 0.01 -0.01 0.37 -0.75 4.76 4.38 1gioA2 ASN 44 HB2 -0.02 0.07 -0.12 -0.04 2.88 2.78 1gioA2 ASN 44 HB3 -0.15 -0.04 -0.02 -0.04 2.79 2.53 1gioA2 ASN 44 HD21 0.09 -0.09 -0.20 -0.04 7.03 6.79 1gioA2 ASN 44 HD22 -0.11 0.19 -0.12 -0.04 7.74 7.65 1gioA2 THR 45 H -0.01 0.14 0.08 -0.55 8.28 7.95 1gioA2 THR 45 HA -0.09 0.08 0.89 -0.75 4.39 4.52 1gioA2 THR 45 HB -0.21 -0.02 0.04 -0.04 4.32 4.09 1gioA2 THR 45 HG23 0.05 0.01 -0.19 -0.04 1.22 1.05 1gioA2 PHE 46 H -0.09 0.51 0.36 -0.55 8.34 8.57 1gioA2 PHE 46 HA -0.28 0.43 0.93 -0.75 4.62 4.95 1gioA2 PHE 46 HB2 -0.13 -0.13 0.15 -0.04 3.15 3.01 1gioA2 PHE 46 HB3 -0.22 0.05 -0.03 -0.04 3.06 2.83 1gioA2 PHE 46 HD2 0.04 0.01 -0.15 -0.04 7.28 7.14 1gioA2 PHE 46 HE2 -0.33 -0.03 -0.12 -0.04 7.38 6.86 1gioA2 PHE 46 HZ -0.28 -0.04 -0.13 -0.04 7.32 6.82 1gioA2 ILE 47 H -0.16 0.57 0.26 -0.55 8.25 8.36 1gioA2 ILE 47 HA -0.15 0.12 0.98 -0.75 4.18 4.38 1gioA2 ILE 47 HB -0.05 -0.07 -0.08 -0.04 1.89 1.65 1gioA2 ILE 47 HG12 -0.30 -0.00 -0.29 -0.04 1.49 0.86 1gioA2 ILE 47 HG13 -0.27 0.15 -0.30 -0.04 1.21 0.75 1gioA2 ILE 47 HG23 -0.17 -0.00 -0.15 -0.04 0.93 0.57 1gioA2 ILE 47 HD13 -0.30 -0.03 -0.16 -0.04 0.88 0.36 1gioA2 HIS 48 H 0.02 0.55 0.31 -0.55 8.41 8.74 1gioA2 HIS 48 HA 0.15 0.30 0.99 -0.75 4.63 5.31 1gioA2 HIS 48 HB2 0.11 -0.11 0.11 -0.04 3.26 3.34 1gioA2 HIS 48 HB3 0.06 0.11 0.22 -0.04 3.20 3.54 1gioA2 HIS 48 HD2 0.08 -0.04 -0.21 -0.04 6.97 6.76 1gioA2 HIS 48 HE1 0.25 -0.02 -0.21 -0.04 7.75 7.72 1gioA2 GLY 49 H 0.37 0.34 0.27 -0.55 8.43 8.86 1gioA2 GLY 49 HA2 0.20 0.02 0.42 -0.51 4.01 4.14 1gioA2 GLY 49 HA3 0.47 0.13 0.37 -0.51 4.01 4.48 1gioA2 ASN 50 H 0.13 0.18 0.14 -0.55 8.53 8.43 1gioA2 ASN 50 HA 0.10 0.14 0.72 -0.75 4.76 4.96 1gioA2 ASN 50 HB2 0.05 0.01 0.13 -0.04 2.88 3.03 1gioA2 ASN 50 HB3 0.04 -0.09 0.05 -0.04 2.79 2.76 1gioA2 ASN 50 HD21 0.04 -0.04 0.07 -0.04 7.03 7.06 1gioA2 ASN 50 HD22 0.03 0.07 0.01 -0.04 7.74 7.81 1gioA2 LYS 51 H 0.01 0.23 0.21 -0.55 8.42 8.32 1gioA2 LYS 51 HA -0.35 0.16 0.33 -0.75 4.32 3.71 1gioA2 LYS 51 HB2 -0.06 0.08 0.15 -0.04 1.87 2.00 1gioA2 LYS 51 HB3 -0.02 -0.04 0.08 -0.04 1.79 1.77 1gioA2 LYS 51 HG2 -0.20 0.02 0.04 -0.04 1.46 1.27 1gioA2 LYS 51 HG3 -0.06 0.07 0.00 -0.04 1.46 1.43 1gioA2 LYS 51 HD2 -0.01 0.01 -0.08 -0.04 1.69 1.58 1gioA2 LYS 51 HD3 0.00 -0.06 -0.31 -0.04 1.68 1.28 1gioA2 LYS 51 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.89 1gioA2 LYS 51 HE3 -0.05 0.04 -0.03 -0.04 2.99 2.91 1gioA2 ASN 52 H 0.01 0.08 -0.05 -0.55 8.53 8.03 1gioA2 ASN 52 HA 0.03 0.12 0.45 -0.75 4.76 4.60 1gioA2 ASN 52 HB2 0.02 -0.01 -0.00 -0.04 2.88 2.85 1gioA2 ASN 52 HB3 0.02 0.07 0.03 -0.04 2.79 2.87 1gioA2 ASN 52 HD21 0.02 0.03 0.02 -0.04 7.03 7.06 1gioA2 ASN 52 HD22 0.01 0.05 -0.01 -0.04 7.74 7.75 1gioA2 ASP 53 H 0.07 0.05 -0.53 -0.55 8.40 7.44 1gioA2 ASP 53 HA 0.07 0.14 0.48 -0.75 4.63 4.57 1gioA2 ASP 53 HB2 0.03 -0.09 0.04 -0.04 2.71 2.64 1gioA2 ASP 53 HB3 0.20 0.11 -0.02 -0.04 2.70 2.95 1gioA2 ILE 54 H 0.12 0.30 -0.20 -0.55 8.25 7.92 1gioA2 ILE 54 HA 0.05 0.05 0.42 -0.75 4.18 3.95 1gioA2 ILE 54 HB -0.11 0.08 0.12 -0.04 1.89 1.93 1gioA2 ILE 54 HG12 -0.26 0.02 -0.10 -0.04 1.49 1.11 1gioA2 ILE 54 HG13 -0.54 -0.02 -0.07 -0.04 1.21 0.53 1gioA2 ILE 54 HG23 0.10 -0.01 -0.17 -0.04 0.93 0.81 1gioA2 ILE 54 HD13 -0.23 0.03 -0.26 -0.04 0.88 0.39 1gioA2 LYS 55 H 0.05 0.40 -0.14 -0.55 8.42 8.18 1gioA2 LYS 55 HA -0.03 0.06 0.40 -0.75 4.32 4.00 1gioA2 LYS 55 HB2 -0.00 0.05 -0.05 -0.04 1.87 1.82 1gioA2 LYS 55 HB3 0.12 0.01 0.10 -0.04 1.79 1.98 1gioA2 LYS 55 HG2 0.05 0.08 0.19 -0.04 1.46 1.74 1gioA2 LYS 55 HG3 0.03 0.08 0.10 -0.04 1.46 1.63 1gioA2 LYS 55 HD2 0.08 -0.00 -0.01 -0.04 1.69 1.72 1gioA2 LYS 55 HD3 0.04 -0.08 0.01 -0.04 1.68 1.60 1gioA2 LYS 55 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1gioA2 LYS 55 HE3 0.02 0.04 -0.03 -0.04 2.99 2.98 1gioA2 ALA 56 H 0.03 0.35 -0.18 -0.55 8.40 8.06 1gioA2 ALA 56 HA -0.00 0.07 0.31 -0.75 4.34 3.96 1gioA2 ALA 56 HB3 0.02 -0.01 0.11 -0.04 1.41 1.49 1gioA2 ILE 57 H 0.04 0.33 -0.91 -0.55 8.25 7.16 1gioA2 ILE 57 HA 0.04 0.22 0.56 -0.75 4.18 4.25 1gioA2 ILE 57 HB 0.02 0.12 0.05 -0.04 1.89 2.03 1gioA2 ILE 57 HG12 0.17 -0.13 0.11 -0.04 1.49 1.60 1gioA2 ILE 57 HG13 0.16 0.29 0.11 -0.04 1.21 1.73 1gioA2 ILE 57 HG23 0.00 -0.03 -0.25 -0.04 0.93 0.61 1gioA2 ILE 57 HD13 0.00 -0.02 -0.00 -0.04 0.88 0.82 1gioA2 CYS 58 H -0.03 0.51 -0.11 -0.55 8.50 8.33 1gioA2 CYS 58 HA -0.03 0.07 0.31 -0.75 4.58 4.19 1gioA2 CYS 58 HB2 -0.09 0.26 -0.02 -0.04 2.97 3.08 1gioA2 CYS 58 HB3 -0.06 -0.06 -0.20 -0.04 2.97 2.61 1gioA2 GLU 59 H -0.01 0.21 -1.06 -0.55 8.60 7.19 1gioA2 GLU 59 HA -0.02 0.21 0.71 -0.75 4.29 4.44 1gioA2 GLU 59 HB2 -0.00 0.14 0.05 -0.04 2.09 2.23 1gioA2 GLU 59 HB3 -0.00 -0.39 0.03 -0.04 1.99 1.58 1gioA2 GLU 59 HG2 -0.01 -0.02 -0.06 -0.04 2.34 2.21 1gioA2 GLU 59 HG3 -0.01 0.08 0.06 -0.04 2.34 2.43 1gioA2 ASP 60 H -0.01 0.19 -0.16 -0.55 8.40 7.87 1gioA2 ASP 60 HA -0.01 0.07 0.21 -0.75 4.63 4.15 1gioA2 ASP 60 HB2 -0.00 0.05 0.12 -0.04 2.71 2.83 1gioA2 ASP 60 HB3 -0.00 -0.01 -0.07 -0.04 2.70 2.57 1gioA2 ARG 61 H -0.00 0.11 -0.29 -0.55 8.46 7.73 1gioA2 ARG 61 HA 0.00 0.20 0.43 -0.75 4.34 4.22 1gioA2 ARG 61 HB2 -0.00 -0.06 0.04 -0.04 1.90 1.83 1gioA2 ARG 61 HB3 -0.00 0.06 -0.14 -0.04 1.80 1.68 1gioA2 ARG 61 HG2 -0.00 0.04 -0.02 -0.04 1.67 1.65 1gioA2 ARG 61 HG3 -0.00 -0.00 -0.09 -0.04 1.67 1.53 1gioA2 ARG 61 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.16 1gioA2 ARG 61 HD3 -0.00 0.01 -0.04 -0.04 3.22 3.15 1gioA2 ASN 62 H 0.00 -0.03 0.01 -0.55 8.53 7.97 1gioA2 ASN 62 HA -0.00 0.24 0.77 -0.75 4.76 5.02 1gioA2 ASN 62 HB2 0.01 0.06 0.18 -0.04 2.88 3.08 1gioA2 ASN 62 HB3 0.01 -0.04 0.24 -0.04 2.79 2.95 1gioA2 ASN 62 HD21 -0.00 -0.04 0.01 -0.04 7.03 6.96 1gioA2 ASN 62 HD22 -0.00 0.01 -0.04 -0.04 7.74 7.67 1gioA2 GLY 63 H 0.00 -0.09 -0.84 -0.55 8.43 6.95 1gioA2 GLY 63 HA2 0.01 -0.14 0.26 -0.51 4.01 3.63 1gioA2 GLY 63 HA3 -0.00 0.05 0.42 -0.51 4.01 3.97 1gioA2 GLN 64 H -0.01 0.17 0.11 -0.55 8.47 8.19 1gioA2 GLN 64 HA 0.00 0.12 0.40 -0.75 4.36 4.13 1gioA2 GLN 64 HB2 -0.02 0.02 -0.28 -0.04 2.15 1.84 1gioA2 GLN 64 HB3 0.01 -0.00 -0.12 -0.04 2.02 1.87 1gioA2 GLN 64 HG2 0.01 -0.06 0.14 -0.04 2.40 2.45 1gioA2 GLN 64 HG3 -0.00 0.21 0.25 -0.04 2.39 2.81 1gioA2 GLN 64 HE21 -0.01 0.10 0.01 -0.04 6.97 7.03 1gioA2 GLN 64 HE22 -0.00 -0.08 -0.01 -0.04 7.69 7.56 1gioA2 PRO 65 HA 0.04 0.12 0.72 -0.51 4.44 4.80 1gioA2 PRO 65 HB2 0.03 0.05 0.02 -0.04 2.28 2.33 1gioA2 PRO 65 HB3 0.02 -0.00 0.14 -0.04 2.02 2.13 1gioA2 PRO 65 HG2 0.03 0.00 0.17 -0.04 2.03 2.19 1gioA2 PRO 65 HG3 0.01 0.01 0.10 -0.04 2.03 2.11 1gioA2 PRO 65 HD2 0.02 0.09 0.27 -0.04 3.68 4.02 1gioA2 PRO 65 HD3 0.01 0.24 0.20 -0.04 3.65 4.06 1gioA2 TYR 66 H 0.13 0.48 0.24 -0.55 8.29 8.59 1gioA2 TYR 66 HA 0.00 0.16 0.82 -0.75 4.56 4.79 1gioA2 TYR 66 HB2 -0.04 -0.01 -0.12 -0.04 3.06 2.85 1gioA2 TYR 66 HB3 -0.03 -0.09 -0.33 -0.04 2.98 2.50 1gioA2 TYR 66 HD2 0.00 0.03 -0.07 -0.04 7.15 7.08 1gioA2 TYR 66 HE2 0.12 -0.00 -0.05 -0.04 6.85 6.88 1gioA2 ARG 67 H -0.29 0.11 0.06 -0.55 8.46 7.79 1gioA2 ARG 67 HA -0.18 0.05 0.27 -0.75 4.34 3.72 1gioA2 ARG 67 HB2 -0.16 0.10 -0.23 -0.04 1.90 1.57 1gioA2 ARG 67 HB3 -0.17 -0.08 0.12 -0.04 1.80 1.62 1gioA2 ARG 67 HG2 -1.20 -0.06 -0.18 -0.04 1.67 0.19 1gioA2 ARG 67 HG3 -0.36 0.04 -0.08 -0.04 1.67 1.23 1gioA2 ARG 67 HD2 -0.55 -0.01 0.05 -0.04 3.22 2.67 1gioA2 ARG 67 HD3 -0.59 0.03 -0.01 -0.04 3.22 2.61 1gioA2 GLY 68 H -0.09 0.12 0.10 -0.55 8.43 8.01 1gioA2 GLY 68 HA2 -0.03 0.14 0.87 -0.51 4.01 4.48 1gioA2 GLY 68 HA3 -0.04 0.01 0.39 -0.51 4.01 3.87 1gioA2 ASP 69 H -0.02 0.27 0.03 -0.55 8.40 8.14 1gioA2 ASP 69 HA -0.01 0.05 0.30 -0.75 4.63 4.22 1gioA2 ASP 69 HB2 -0.03 0.11 0.02 -0.04 2.71 2.77 1gioA2 ASP 69 HB3 -0.02 -0.01 0.17 -0.04 2.70 2.79 1gioA2 LEU 70 H 0.01 0.46 -0.07 -0.55 8.37 8.22 1gioA2 LEU 70 HA 0.02 0.08 0.83 -0.75 4.35 4.53 1gioA2 LEU 70 HB2 0.05 -0.03 -0.28 -0.04 1.64 1.34 1gioA2 LEU 70 HB3 0.16 0.00 -0.05 -0.04 1.64 1.71 1gioA2 LEU 70 HG 0.06 -0.07 -0.13 -0.04 1.64 1.46 1gioA2 LEU 70 HD13 0.07 0.01 -0.07 -0.04 0.93 0.90 1gioA2 LEU 70 HD23 -0.02 0.01 -0.25 -0.04 0.89 0.60 1gioA2 ARG 71 H 0.02 0.64 0.24 -0.55 8.46 8.81 1gioA2 ARG 71 HA 0.03 0.15 1.00 -0.75 4.34 4.77 1gioA2 ARG 71 HB2 -0.01 -0.12 -0.28 -0.04 1.90 1.44 1gioA2 ARG 71 HB3 -0.03 -0.08 -0.17 -0.04 1.80 1.48 1gioA2 ARG 71 HG2 -0.01 0.00 -0.25 -0.04 1.67 1.37 1gioA2 ARG 71 HG3 -0.01 0.11 0.01 -0.04 1.67 1.73 1gioA2 ARG 71 HD2 -0.00 -0.05 -0.08 -0.04 3.22 3.04 1gioA2 ARG 71 HD3 0.01 0.11 0.12 -0.04 3.22 3.42 1gioA2 ILE 72 H -0.03 0.53 0.21 -0.55 8.25 8.41 1gioA2 ILE 72 HA -0.28 0.14 1.00 -0.75 4.18 4.28 1gioA2 ILE 72 HB -0.66 -0.11 -0.02 -0.04 1.89 1.05 1gioA2 ILE 72 HG12 -0.34 -0.05 -0.10 -0.04 1.49 0.97 1gioA2 ILE 72 HG13 -0.25 0.28 -0.16 -0.04 1.21 1.03 1gioA2 ILE 72 HG23 -0.11 0.02 -0.19 -0.04 0.93 0.61 1gioA2 ILE 72 HD13 -0.94 0.00 -0.22 -0.04 0.88 -0.32 1gioA2 SER 73 H -0.14 0.48 0.23 -0.55 8.46 8.47 1gioA2 SER 73 HA 0.02 0.04 0.47 -0.75 4.49 4.27 1gioA2 SER 73 HB2 0.28 -0.02 0.13 -0.04 3.95 4.30 1gioA2 SER 73 HB3 0.13 -0.01 0.12 -0.04 3.93 4.13 1gioA2 LYS 74 H 0.04 0.19 0.19 -0.55 8.42 8.29 1gioA2 LYS 74 HA -0.02 0.19 0.52 -0.75 4.32 4.26 1gioA2 LYS 74 HB2 -0.01 0.15 -0.03 -0.04 1.87 1.94 1gioA2 LYS 74 HB3 -0.02 -0.13 0.21 -0.04 1.79 1.81 1gioA2 LYS 74 HG2 -0.02 -0.06 0.03 -0.04 1.46 1.37 1gioA2 LYS 74 HG3 -0.03 -0.09 -0.19 -0.04 1.46 1.10 1gioA2 LYS 74 HD2 -0.02 0.00 0.06 -0.04 1.69 1.69 1gioA2 LYS 74 HD3 -0.01 0.21 0.08 -0.04 1.68 1.91 1gioA2 LYS 74 HE2 -0.02 -0.07 -0.01 -0.04 2.99 2.85 1gioA2 LYS 74 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 1gioA2 SER 75 H -0.07 0.08 0.12 -0.55 8.46 8.04 1gioA2 SER 75 HA -0.10 0.12 0.54 -0.75 4.49 4.29 1gioA2 SER 75 HB2 -0.36 -0.04 -0.02 -0.04 3.95 3.50 1gioA2 SER 75 HB3 -0.22 0.05 0.00 -0.04 3.93 3.72 1gioA2 GLU 76 H -0.11 0.12 0.09 -0.55 8.60 8.15 1gioA2 GLU 76 HA 0.01 0.05 0.18 -0.75 4.29 3.78 1gioA2 GLU 76 HB2 -0.04 -0.03 -0.01 -0.04 2.09 1.97 1gioA2 GLU 76 HB3 0.02 0.04 -0.36 -0.04 1.99 1.66 1gioA2 GLU 76 HG2 0.01 0.08 -0.10 -0.04 2.34 2.29 1gioA2 GLU 76 HG3 0.02 -0.09 -0.09 -0.04 2.34 2.14 1gioA2 PHE 77 H 0.24 0.39 0.17 -0.55 8.34 8.59 1gioA2 PHE 77 HA 0.06 0.09 0.81 -0.75 4.62 4.83 1gioA2 PHE 77 HB2 0.09 0.01 0.06 -0.04 3.15 3.26 1gioA2 PHE 77 HB3 0.08 0.13 0.02 -0.04 3.06 3.25 1gioA2 PHE 77 HD2 0.06 0.05 0.00 -0.04 7.28 7.35 1gioA2 PHE 77 HE2 0.01 -0.02 -0.08 -0.04 7.38 7.25 1gioA2 PHE 77 HZ 0.01 0.01 -0.45 -0.04 7.32 6.85 1gioA2 GLN 78 H 0.26 0.45 0.26 -0.55 8.47 8.89 1gioA2 GLN 78 HA 0.15 0.13 1.01 -0.75 4.36 4.89 1gioA2 GLN 78 HB2 0.24 -0.02 0.17 -0.04 2.15 2.50 1gioA2 GLN 78 HB3 0.23 0.02 -0.02 -0.04 2.02 2.22 1gioA2 GLN 78 HG2 0.07 -0.03 -0.01 -0.04 2.40 2.39 1gioA2 GLN 78 HG3 0.08 0.02 -0.01 -0.04 2.39 2.45 1gioA2 GLN 78 HE21 0.02 0.02 0.03 -0.04 6.97 7.00 1gioA2 GLN 78 HE22 0.10 -0.01 0.00 -0.04 7.69 7.75 1gioA2 ILE 79 H 0.14 0.48 0.40 -0.55 8.25 8.72 1gioA2 ILE 79 HA -0.03 0.22 1.00 -0.75 4.18 4.62 1gioA2 ILE 79 HB 0.08 0.05 -0.03 -0.04 1.89 1.94 1gioA2 ILE 79 HG12 0.14 0.03 0.05 -0.04 1.49 1.66 1gioA2 ILE 79 HG13 0.11 -0.09 0.02 -0.04 1.21 1.20 1gioA2 ILE 79 HG23 0.15 0.01 -0.14 -0.04 0.93 0.91 1gioA2 ILE 79 HD13 0.17 0.00 -0.11 -0.04 0.88 0.90 1gioA2 THR 80 H -0.05 0.56 0.16 -0.55 8.28 8.40 1gioA2 THR 80 HA 0.10 0.11 0.84 -0.75 4.39 4.70 1gioA2 THR 80 HB 0.37 0.02 0.10 -0.04 4.32 4.77 1gioA2 THR 80 HG23 0.15 -0.02 -0.26 -0.04 1.22 1.04 1gioA2 ILE 81 H 0.05 0.50 0.05 -0.55 8.25 8.30 1gioA2 ILE 81 HA -0.03 0.07 0.73 -0.75 4.18 4.20 1gioA2 ILE 81 HB 0.05 0.08 0.22 -0.04 1.89 2.20 1gioA2 ILE 81 HG12 0.10 -0.02 -0.07 -0.04 1.49 1.45 1gioA2 ILE 81 HG13 0.08 -0.01 -0.03 -0.04 1.21 1.21 1gioA2 ILE 81 HG23 0.06 -0.01 -0.18 -0.04 0.93 0.76 1gioA2 ILE 81 HD13 0.09 -0.00 -0.04 -0.04 0.88 0.88 1gioA2 CYS 82 H -0.19 0.53 0.34 -0.55 8.50 8.63 1gioA2 CYS 82 HA 0.00 0.08 0.75 -0.75 4.58 4.65 1gioA2 CYS 82 HB2 -0.24 0.10 0.09 -0.04 2.97 2.88 1gioA2 CYS 82 HB3 -0.01 -0.07 -0.13 -0.04 2.97 2.72 1gioA2 LYS 83 H 0.09 0.53 0.11 -0.55 8.42 8.60 1gioA2 LYS 83 HA 0.09 0.18 0.72 -0.75 4.32 4.56 1gioA2 LYS 83 HB2 0.04 -0.01 -0.15 -0.04 1.87 1.71 1gioA2 LYS 83 HB3 0.03 0.07 0.07 -0.04 1.79 1.92 1gioA2 LYS 83 HG2 0.01 -0.04 -0.08 -0.04 1.46 1.31 1gioA2 LYS 83 HG3 -0.01 0.05 -0.30 -0.04 1.46 1.16 1gioA2 LYS 83 HD2 0.04 -0.01 -0.13 -0.04 1.69 1.55 1gioA2 LYS 83 HD3 0.04 -0.04 -0.05 -0.04 1.68 1.59 1gioA2 LYS 83 HE2 -0.02 0.12 -0.04 -0.04 2.99 3.01 1gioA2 LYS 83 HE3 0.02 -0.07 -0.02 -0.04 2.99 2.88 1gioA2 HIS 84 H 0.09 0.45 0.12 -0.55 8.41 8.53 1gioA2 HIS 84 HA -0.44 -0.11 0.47 -0.75 4.63 3.79 1gioA2 HIS 84 HB2 -0.83 0.13 0.05 -0.04 3.26 2.58 1gioA2 HIS 84 HB3 -0.20 -0.08 0.24 -0.04 3.20 3.12 1gioA2 HIS 84 HD2 -0.48 0.24 -0.30 -0.04 6.97 6.38 1gioA2 HIS 84 HE1 -0.10 -0.11 -0.19 -0.04 7.75 7.31 1gioA2 LYS 85 H -0.19 0.30 0.35 -0.55 8.42 8.33 1gioA2 LYS 85 HA -0.40 0.05 0.75 -0.75 4.32 3.96 1gioA2 LYS 85 HB2 -0.12 -0.04 0.02 -0.04 1.87 1.68 1gioA2 LYS 85 HB3 -0.13 0.05 0.03 -0.04 1.79 1.70 1gioA2 LYS 85 HG2 -0.06 0.17 0.08 -0.04 1.46 1.61 1gioA2 LYS 85 HG3 -0.07 -0.04 0.17 -0.04 1.46 1.48 1gioA2 LYS 85 HD2 -0.04 0.02 -0.01 -0.04 1.69 1.62 1gioA2 LYS 85 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.63 1gioA2 LYS 85 HE2 -0.03 -0.04 -0.00 -0.04 2.99 2.88 1gioA2 LYS 85 HE3 -0.05 0.00 -0.02 -0.04 2.99 2.88 1gioA2 GLY 86 H -0.40 0.14 0.03 -0.55 8.43 7.66 1gioA2 GLY 86 HA2 -0.12 -0.06 0.44 -0.51 4.01 3.75 1gioA2 GLY 86 HA3 -0.11 0.12 0.75 -0.51 4.01 4.27 1gioA2 GLY 87 H -0.05 0.05 0.14 -0.55 8.43 8.03 1gioA2 GLY 87 HA2 -0.01 0.04 0.38 -0.51 4.01 3.91 1gioA2 GLY 87 HA3 0.02 0.19 0.86 -0.51 4.01 4.58 1gioA2 SER 88 H 0.01 0.29 -0.06 -0.55 8.46 8.15 1gioA2 SER 88 HA 0.08 0.13 0.63 -0.75 4.49 4.58 1gioA2 SER 88 HB2 0.01 0.05 -0.14 -0.04 3.95 3.82 1gioA2 SER 88 HB3 0.01 -0.03 0.10 -0.04 3.93 3.97 1gioA2 SER 89 H 0.01 0.23 -0.10 -0.55 8.46 8.05 1gioA2 SER 89 HA -0.01 0.01 0.21 -0.75 4.49 3.94 1gioA2 SER 89 HB2 0.01 0.12 0.09 -0.04 3.95 4.13 1gioA2 SER 89 HB3 0.01 -0.03 -0.04 -0.04 3.93 3.82 1gioA2 ARG 90 H 0.00 0.40 -0.16 -0.55 8.46 8.15 1gioA2 ARG 90 HA 0.02 0.16 0.68 -0.75 4.34 4.45 1gioA2 ARG 90 HB2 0.01 -0.02 -0.01 -0.04 1.90 1.84 1gioA2 ARG 90 HB3 0.02 0.10 0.07 -0.04 1.80 1.95 1gioA2 ARG 90 HG2 0.01 0.01 -0.01 -0.04 1.67 1.64 1gioA2 ARG 90 HG3 0.01 -0.03 0.01 -0.04 1.67 1.62 1gioA2 ARG 90 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 1gioA2 ARG 90 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 1gioA2 PRO 91 HA 0.08 -0.04 0.49 -0.51 4.44 4.45 1gioA2 PRO 91 HB2 0.12 0.03 0.00 -0.04 2.28 2.39 1gioA2 PRO 91 HB3 0.30 -0.01 0.10 -0.04 2.02 2.37 1gioA2 PRO 91 HG2 0.07 0.03 0.09 -0.04 2.03 2.18 1gioA2 PRO 91 HG3 0.13 0.08 0.06 -0.04 2.03 2.26 1gioA2 PRO 91 HD2 0.04 0.07 0.23 -0.04 3.68 3.99 1gioA2 PRO 91 HD3 0.04 0.26 0.21 -0.04 3.65 4.12 1gioA2 PRO 92 HA 0.18 0.02 0.34 -0.51 4.44 4.46 1gioA2 PRO 92 HB2 -0.08 0.01 -0.07 -0.04 2.28 2.09 1gioA2 PRO 92 HB3 0.16 0.02 0.02 -0.04 2.02 2.18 1gioA2 PRO 92 HG2 -0.01 -0.00 0.14 -0.04 2.03 2.12 1gioA2 PRO 92 HG3 0.04 0.02 0.06 -0.04 2.03 2.11 1gioA2 PRO 92 HD2 0.02 0.10 0.36 -0.04 3.68 4.12 1gioA2 PRO 92 HD3 0.06 0.10 -0.02 -0.04 3.65 3.74 1gioA2 CYS 93 H -0.27 0.16 0.10 -0.55 8.50 7.94 1gioA2 CYS 93 HA -0.18 0.19 1.02 -0.75 4.58 4.85 1gioA2 CYS 93 HB2 -0.58 0.12 -0.17 -0.04 2.97 2.30 1gioA2 CYS 93 HB3 -0.21 -0.05 -0.11 -0.04 2.97 2.56 1gioA2 ARG 94 H -0.21 0.37 0.02 -0.55 8.46 8.10 1gioA2 ARG 94 HA -0.38 0.02 0.59 -0.75 4.34 3.82 1gioA2 ARG 94 HB2 -0.10 0.12 0.05 -0.04 1.90 1.92 1gioA2 ARG 94 HB3 -0.06 -0.05 -0.04 -0.04 1.80 1.61 1gioA2 ARG 94 HG2 -0.17 -0.05 -0.13 -0.04 1.67 1.27 1gioA2 ARG 94 HG3 -0.18 0.06 -0.15 -0.04 1.67 1.35 1gioA2 ARG 94 HD2 -0.05 0.03 -0.03 -0.04 3.22 3.12 1gioA2 ARG 94 HD3 -0.02 -0.06 -0.04 -0.04 3.22 3.06 1gioA2 TYR 95 H 0.19 0.15 0.19 -0.55 8.29 8.28 1gioA2 TYR 95 HA 0.04 0.07 0.79 -0.75 4.56 4.71 1gioA2 TYR 95 HB2 0.01 -0.10 -0.02 -0.04 3.06 2.91 1gioA2 TYR 95 HB3 -0.01 0.00 -0.30 -0.04 2.98 2.64 1gioA2 TYR 95 HD2 -0.00 -0.08 -0.19 -0.04 7.15 6.84 1gioA2 TYR 95 HE2 0.03 0.11 -0.13 -0.04 6.85 6.81 1gioA2 GLY 96 H 0.02 0.42 0.29 -0.55 8.43 8.62 1gioA2 GLY 96 HA2 0.05 0.01 0.80 -0.51 4.01 4.36 1gioA2 GLY 96 HA3 0.02 0.07 0.41 -0.51 4.01 3.99 1gioA2 ALA 97 H 0.08 0.14 0.05 -0.55 8.40 8.12 1gioA2 ALA 97 HA 0.05 0.21 0.70 -0.75 4.34 4.55 1gioA2 ALA 97 HB3 0.11 -0.02 -0.12 -0.04 1.41 1.34 1gioA2 THR 98 H 0.04 0.73 0.23 -0.55 8.28 8.73 1gioA2 THR 98 HA 0.04 0.09 0.93 -0.75 4.39 4.70 1gioA2 THR 98 HB 0.04 0.02 0.16 -0.04 4.32 4.51 1gioA2 THR 98 HG23 0.04 -0.00 -0.06 -0.04 1.22 1.15 1gioA2 GLU 99 H 0.05 0.15 0.15 -0.55 8.60 8.40 1gioA2 GLU 99 HA 0.08 0.12 0.88 -0.75 4.29 4.62 1gioA2 GLU 99 HB2 0.05 -0.04 -0.00 -0.04 2.09 2.05 1gioA2 GLU 99 HB3 0.09 0.11 0.12 -0.04 1.99 2.27 1gioA2 GLU 99 HG2 0.04 -0.05 0.01 -0.04 2.34 2.30 1gioA2 GLU 99 HG3 0.08 -0.05 -0.06 -0.04 2.34 2.27 1gioA2 ASP 100 H 0.09 0.77 0.47 -0.55 8.40 9.17 1gioA2 ASP 100 HA 0.06 0.10 0.57 -0.75 4.63 4.60 1gioA2 ASP 100 HB2 0.07 0.08 -0.23 -0.04 2.71 2.58 1gioA2 ASP 100 HB3 0.09 -0.02 -0.08 -0.04 2.70 2.65 1gioA2 SER 101 H 0.06 0.23 0.12 -0.55 8.46 8.33 1gioA2 SER 101 HA 0.10 0.23 1.05 -0.75 4.49 5.11 1gioA2 SER 101 HB2 0.05 -0.01 0.00 -0.04 3.95 3.95 1gioA2 SER 101 HB3 0.03 -0.03 0.16 -0.04 3.93 4.06 1gioA2 ARG 102 H 0.13 0.64 0.24 -0.55 8.46 8.92 1gioA2 ARG 102 HA 0.08 0.08 0.70 -0.75 4.34 4.45 1gioA2 ARG 102 HB2 0.12 -0.08 -0.35 -0.04 1.90 1.55 1gioA2 ARG 102 HB3 0.16 0.11 -0.17 -0.04 1.80 1.86 1gioA2 ARG 102 HG2 0.16 -0.02 0.01 -0.04 1.67 1.78 1gioA2 ARG 102 HG3 0.18 -0.06 0.14 -0.04 1.67 1.88 1gioA2 ARG 102 HD2 0.07 0.05 0.22 -0.04 3.22 3.52 1gioA2 ARG 102 HD3 0.08 -0.01 0.06 -0.04 3.22 3.31 1gioA2 VAL 103 H 0.09 0.14 0.12 -0.55 8.24 8.04 1gioA2 VAL 103 HA 0.11 0.05 0.59 -0.75 4.13 4.12 1gioA2 VAL 103 HB -0.13 0.08 -0.09 -0.04 2.12 1.93 1gioA2 VAL 103 HG13 -0.01 0.02 -0.32 -0.04 0.97 0.62 1gioA2 VAL 103 HG23 0.02 -0.01 0.02 -0.04 0.95 0.94 1gioA2 ILE 104 H 0.09 0.13 0.21 -0.55 8.25 8.13 1gioA2 ILE 104 HA -0.09 0.18 0.69 -0.75 4.18 4.20 1gioA2 ILE 104 HB -0.02 0.07 -0.06 -0.04 1.89 1.84 1gioA2 ILE 104 HG12 0.22 -0.02 0.13 -0.04 1.49 1.78 1gioA2 ILE 104 HG13 -0.01 -0.05 -0.12 -0.04 1.21 0.99 1gioA2 ILE 104 HG23 0.27 0.04 -0.08 -0.04 0.93 1.11 1gioA2 ILE 104 HD13 -0.29 0.01 -0.08 -0.04 0.88 0.48 1gioA2 VAL 105 H -0.40 0.27 0.20 -0.55 8.24 7.75 1gioA2 VAL 105 HA -0.29 0.28 1.09 -0.75 4.13 4.46 1gioA2 VAL 105 HB -0.19 -0.11 0.15 -0.04 2.12 1.92 1gioA2 VAL 105 HG13 0.05 -0.00 -0.16 -0.04 0.97 0.82 1gioA2 VAL 105 HG23 -0.73 0.00 -0.10 -0.04 0.95 0.08 1gioA2 VAL 106 H -0.13 0.62 0.26 -0.55 8.24 8.44 1gioA2 VAL 106 HA -0.20 0.07 0.86 -0.75 4.13 4.10 1gioA2 VAL 106 HB -0.04 0.15 0.22 -0.04 2.12 2.41 1gioA2 VAL 106 HG13 0.07 -0.00 -0.10 -0.04 0.97 0.90 1gioA2 VAL 106 HG23 -0.04 0.00 -0.19 -0.04 0.95 0.68 1gioA2 GLY 107 H -0.07 0.51 0.23 -0.55 8.43 8.55 1gioA2 GLY 107 HA2 -0.01 0.09 0.59 -0.51 4.01 4.16 1gioA2 GLY 107 HA3 0.05 0.08 0.38 -0.51 4.01 4.01 1gioA2 CYS 108 H -0.04 0.27 0.06 -0.55 8.50 8.24 1gioA2 CYS 108 HA -0.11 0.08 0.63 -0.75 4.58 4.42 1gioA2 CYS 108 HB2 -0.05 0.05 -0.20 -0.04 2.97 2.73 1gioA2 CYS 108 HB3 -0.08 -0.03 -0.22 -0.04 2.97 2.60 1gioA2 GLU 109 H -0.11 0.69 0.33 -0.55 8.60 8.97 1gioA2 GLU 109 HA -0.05 0.12 0.44 -0.75 4.29 4.04 1gioA2 GLU 109 HB2 -0.06 0.09 0.01 -0.04 2.09 2.09 1gioA2 GLU 109 HB3 -0.06 -0.01 0.07 -0.04 1.99 1.95 1gioA2 GLU 109 HG2 -0.03 -0.01 -0.11 -0.04 2.34 2.15 1gioA2 GLU 109 HG3 -0.04 0.01 0.09 -0.04 2.34 2.37 1gioA2 ASN 110 H -0.04 0.23 0.04 -0.55 8.53 8.22 1gioA2 ASN 110 HA -0.03 0.06 0.40 -0.75 4.76 4.44 1gioA2 ASN 110 HB2 -0.02 -0.02 -0.01 -0.04 2.88 2.79 1gioA2 ASN 110 HB3 -0.05 0.05 0.39 -0.04 2.79 3.14 1gioA2 ASN 110 HD21 -0.00 -0.03 0.05 -0.04 7.03 7.00 1gioA2 ASN 110 HD22 0.00 0.02 -0.01 -0.04 7.74 7.71 1gioA2 GLY 111 H -0.09 0.31 0.02 -0.55 8.43 8.13 1gioA2 GLY 111 HA2 -0.06 0.01 0.05 -0.51 4.01 3.50 1gioA2 GLY 111 HA3 -0.05 0.09 0.52 -0.51 4.01 4.06 1gioA2 LEU 112 H -0.14 0.32 0.19 -0.55 8.37 8.19 1gioA2 LEU 112 HA -0.21 0.23 0.69 -0.75 4.35 4.30 1gioA2 LEU 112 HB2 -0.82 0.03 0.13 -0.04 1.64 0.93 1gioA2 LEU 112 HB3 -0.27 0.16 0.03 -0.04 1.64 1.52 1gioA2 LEU 112 HG -0.16 -0.12 -0.12 -0.04 1.64 1.20 1gioA2 LEU 112 HD13 -0.28 0.02 -0.04 -0.04 0.93 0.58 1gioA2 LEU 112 HD23 -0.13 -0.00 0.02 -0.04 0.89 0.74 1gioA2 PRO 113 HA -0.19 0.03 0.23 -0.51 4.44 4.00 1gioA2 PRO 113 HB2 -0.01 0.04 -0.03 -0.04 2.28 2.24 1gioA2 PRO 113 HB3 -0.05 0.01 0.01 -0.04 2.02 1.95 1gioA2 PRO 113 HG2 0.09 -0.01 -0.07 -0.04 2.03 2.01 1gioA2 PRO 113 HG3 -0.05 0.14 0.11 -0.04 2.03 2.20 1gioA2 PRO 113 HD2 -0.78 0.07 0.18 -0.04 3.68 3.11 1gioA2 PRO 113 HD3 -0.33 0.19 0.34 -0.04 3.65 3.81 1gioA2 VAL 114 H -0.25 0.33 0.49 -0.55 8.24 8.26 1gioA2 VAL 114 HA -0.33 0.14 1.00 -0.75 4.13 4.19 1gioA2 VAL 114 HB -0.09 -0.02 0.08 -0.04 2.12 2.06 1gioA2 VAL 114 HG13 -0.06 0.02 -0.05 -0.04 0.97 0.84 1gioA2 VAL 114 HG23 -0.09 -0.01 -0.07 -0.04 0.95 0.74 1gioA2 HIS 115 H -0.27 0.30 0.35 -0.55 8.41 8.25 1gioA2 HIS 115 HA -0.20 0.21 0.83 -0.75 4.63 4.72 1gioA2 HIS 115 HB2 -0.11 0.02 -0.06 -0.04 3.26 3.08 1gioA2 HIS 115 HB3 -0.13 -0.07 0.09 -0.04 3.20 3.04 1gioA2 HIS 115 HD2 -0.06 -0.03 -0.24 -0.04 6.97 6.60 1gioA2 HIS 115 HE1 0.04 0.00 0.02 -0.04 7.75 7.77 1gioA2 PHE 116 H -0.38 0.29 0.19 -0.55 8.34 7.89 1gioA2 PHE 116 HA -0.22 0.13 0.93 -0.75 4.62 4.71 1gioA2 PHE 116 HB2 -0.24 0.02 -0.03 -0.04 3.15 2.87 1gioA2 PHE 116 HB3 -0.50 -0.01 0.06 -0.04 3.06 2.57 1gioA2 PHE 116 HD2 0.02 -0.07 -0.18 -0.04 7.28 7.01 1gioA2 PHE 116 HE2 0.01 -0.07 -0.09 -0.04 7.38 7.19 1gioA2 PHE 116 HZ 0.04 -0.04 -0.06 -0.04 7.32 7.22 1gioA2 ASP 117 H -0.78 0.62 0.29 -0.55 8.40 7.98 1gioA2 ASP 117 HA -0.24 0.13 0.92 -0.75 4.63 4.69 1gioA2 ASP 117 HB2 -0.23 0.12 0.11 -0.04 2.71 2.66 1gioA2 ASP 117 HB3 -0.05 -0.23 0.03 -0.04 2.70 2.41 1gioA2 GLU 118 H 0.01 0.21 0.13 -0.55 8.60 8.41 1gioA2 GLU 118 HA 0.09 0.21 0.79 -0.75 4.29 4.63 1gioA2 GLU 118 HB2 0.13 0.01 0.03 -0.04 2.09 2.21 1gioA2 GLU 118 HB3 0.16 0.04 0.14 -0.04 1.99 2.28 1gioA2 GLU 118 HG2 0.47 0.03 -0.09 -0.04 2.34 2.70 1gioA2 GLU 118 HG3 0.32 0.02 -0.13 -0.04 2.34 2.51 1gioA2 SER 119 H 0.02 -0.01 -0.21 -0.55 8.46 7.71 1gioA2 SER 119 HA 0.06 0.20 0.44 -0.75 4.49 4.43 1gioA2 SER 119 HB2 0.08 -0.03 -0.03 -0.04 3.95 3.93 1gioA2 SER 119 HB3 0.07 0.04 0.02 -0.04 3.93 4.03 1gioA2 PHE 120 H 0.15 0.00 -0.24 -0.55 8.34 7.70 1gioA2 PHE 120 HA 0.04 -0.00 0.36 -0.75 4.62 4.27 1gioA2 PHE 120 HB2 -0.07 -0.07 0.04 -0.04 3.15 3.00 1gioA2 PHE 120 HB3 -0.05 0.03 0.02 -0.04 3.06 3.02 1gioA2 PHE 120 HD2 -0.02 -0.04 -0.11 -0.04 7.28 7.06 1gioA2 PHE 120 HE2 -0.15 -0.05 -0.08 -0.04 7.38 7.07 1gioA2 PHE 120 HZ -0.10 -0.04 -0.06 -0.04 7.32 7.08 1gioA2 ILE 121 H -0.27 0.12 0.19 -0.55 8.25 7.74 1gioA2 ILE 121 HA -0.19 0.10 0.70 -0.75 4.18 4.04 1gioA2 ILE 121 HB -0.19 -0.06 0.11 -0.04 1.89 1.72 1gioA2 ILE 121 HG12 -0.05 0.03 -0.02 -0.04 1.49 1.42 1gioA2 ILE 121 HG13 -0.05 0.08 0.12 -0.04 1.21 1.32 1gioA2 ILE 121 HG23 -0.10 0.03 -0.07 -0.04 0.93 0.75 1gioA2 ILE 121 HD13 -0.03 -0.02 0.02 -0.04 0.88 0.81 1gioA2 THR 122 H -0.19 0.15 0.16 -0.55 8.28 7.85 1gioA2 THR 122 HA -0.39 0.18 0.60 -0.75 4.39 4.02 1gioA2 THR 122 HB 0.02 -0.03 0.09 -0.04 4.32 4.36 1gioA2 THR 122 HG23 0.09 0.05 -0.03 -0.04 1.22 1.28 1gioA2 PRO 123 HA -0.06 0.19 0.16 -0.51 4.44 4.22 1gioA2 PRO 123 HB2 0.00 0.04 0.04 -0.04 2.28 2.33 1gioA2 PRO 123 HB3 -0.02 0.04 0.02 -0.04 2.02 2.02 1gioA2 PRO 123 HG2 0.04 -0.00 -0.07 -0.04 2.03 1.97 1gioA2 PRO 123 HG3 0.04 0.05 0.03 -0.04 2.03 2.11 1gioA2 PRO 123 HD2 0.03 0.06 0.19 -0.04 3.68 3.92 1gioA2 PRO 123 HD3 -0.08 0.23 0.20 -0.04 3.65 3.96 1gioA2 ARG 124 H -0.00 0.00 -0.64 -0.55 8.46 7.27 1gioA2 ARG 124 HA 0.03 -0.03 0.27 -0.75 4.34 3.86 1gioA2 ARG 124 HB2 -0.01 0.04 -0.17 -0.04 1.90 1.73 1gioA2 ARG 124 HB3 -0.01 0.08 0.12 -0.04 1.80 1.94 1gioA2 ARG 124 HG2 0.01 -0.01 -0.02 -0.04 1.67 1.61 1gioA2 ARG 124 HG3 -0.00 -0.01 -0.02 -0.04 1.67 1.59 1gioA2 ARG 124 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.10 1gioA2 ARG 124 HD3 0.01 0.07 -0.25 -0.04 3.22 3.00 1gioA2 HIS 125 H 0.13 0.08 -0.02 -0.55 8.41 8.05 1gioA2 HIS 125 HA 0.01 0.21 0.40 -0.75 4.63 4.49 1gioA2 HIS 125 HB2 0.01 0.01 0.04 -0.04 3.26 3.28 1gioA2 HIS 125 HB3 0.01 -0.00 0.08 -0.04 3.20 3.25 1gioA2 HIS 125 HD2 0.01 0.01 0.00 -0.04 6.97 6.95 1gioA2 HIS 125 HE1 0.01 -0.01 0.02 -0.04 7.75 7.72